## Molecule 1

**SMILES:** C1=CC=C(C=C1)C/C(=N/OS(=O)(=O)O)/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

**IUPAC Name:** [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-phenyl-N-sulfooxyethanimidothioate

**Description:** Glucotropeolin is an aralkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 2-phenyl-N-(sulfooxy)ethanimidoyl group at the anomeric sulfur. It is an aralkylglucosinolic acid and a member of benzenes. It is functionally related to a (Z)-desulfoglucotropeolin and a desulfoglucotropeolin. It is a conjugate acid of a glucotropeolin(1-). Benzyl glucosinolate is a natural product found in Lepidium meyenii, Carica papaya, and other organisms with data available.


**Response:** The SMILES string provided describes a complex organic molecule. Let’s break down its components and explain its chemical properties.

1. **Phenyl Group:** The SMILES begins with "C1=CC=C(C=C1)" indicating a phenyl ring, which is a six-carbon aromatic ring with alternating double and single bonds (C6H5-). Phenyl groups are hydrophobic and relatively non-reactive, but they can participate in pi-stacking interactions and resonance stabilization.

2. **Sulfoxide and Oxime Structure:** The segment "/C(=N/OS(=O)(=O)O)/" indicates the presence of an oxime moiety (C=N–O) linked to a sulfone group (SO2). The oxime part (C=N–O) may form hydrogen bonds, and the sulfone (O=S=O) is polar and can also participate in hydrogen bonding and dipole interactions.

3. **Chiral Thioglycoside:** The section "S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O" describes a sugar-like structure with multiple hydroxyl (OH) groups. The presence of chiral centers denoted by "[C@H]" implies that this part of the molecule is a chiral thioglycoside. Such structures can have significant implications for reactivity and interactions due to their stereochemistry.

Overall, the molecule is complex due to the combination of aromatic, aliphatic, oxime, and sugar-like features, with multiple chiral centers adding to its stereochemical complexity. The molecule likely has a significant capacity for participating in a variety of chemical interactions due to its polar oxime and sulfone groups, as well as possible hydrogen bonding through hydroxyl groups. These interactions can influence its solubility, reactivity, and biological activity.

---

## Molecule 2

**SMILES:** C[C@]12CC[C@H](C1(C)C)C[C@H]2O

**IUPAC Name:** (1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

**Description:** Borneol appears as a white colored lump-solid with a sharp camphor-like odor. Burns readily. Slightly denser than water and insoluble in water. Used to make perfumes. (-)-borneol is a borneol. It is an enantiomer of a (+)-borneol. (-)-Borneol is a natural product found in Artemisia douglasiana, Larix gmelinii, and other organisms with data available.


**Response:** The given molecule is represented by the SMILES notation `C[C@]12CC[C@H](C1(C)C)C[C@H]2O`. This SMILES string describes a bicyclic compound, which is a type of organic molecule featuring two connected rings. Let's analyze its structure and properties based on the SMILES:

1. **Chirality**: The SMILES string includes chiral centers, as indicated by the `@` symbols. Specifically, this molecule has two chiral centers: `[C@H]` and `[C@]`, which denote specific three-dimensional configurations relative to a specified direction.

2. **Structure**: The SMILES describes a bicyclo[2.2.1]heptanol core. The `C[C@]12` part of the SMILES indicates an atom (carbon) with chiral center linking two ring structures. The bicycle consists of:
   - The first ring: `[12]`, which can be deduced as part of a seven-membered ring,
   - The second ring is implicitly formed by the atom connections between other parts of the SMILES.

3. **Functional Groups**:
   - Hydroxyl Group (Alcohol): The `O` at the end of the SMILES represents a hydroxyl group attached to a carbon in the bicyclic structure, indicating this molecule is an alcohol.

4. **Alkyl Substituents**: 
   - The `C1(C)C` part means there are methyl groups attached to the first carbon, suggesting the compound is a highly branched alkane.

5. **Hydrophobic and Miscellaneous Properties**:
   - The molecule is likely hydrophobic due to the presence of largely hydrocarbon framework, with the solubility properties moderated by the presence of the polar hydroxyl group.
   - The presence of chiral centers makes this molecule optically active, meaning it can rotate plane-polarized light.

6. **Chemical Stability**:
   - Generally, the bicyclic structure is stable and rigid, which can affect how the molecule interacts with its environment chemically.

Per these analyses, the compound described by the SMILES is quite interesting from the perspective of molecular symmetry and chirality. The presence of chiral centers allows for different stereoisomers, potentially impacting its biological function and reactivity.

---

## Molecule 3

**SMILES:** C1=CC=C(C=C1)OC2=CC=CC=C2

**IUPAC Name:** phenoxybenzene

**Description:** Diphenyl oxide appears as colorless liquid with a mild pleasant odor. May float or sink in water. Freezing point is 81 °F. (USCG, 1999) Diphenyl ether is an aromatic ether in which the oxygen is attached to two phenyl substituents. It has been found in muscat grapes and vanilla. It has a role as a plant metabolite. Diphenyl ether is a natural product found in Vitis vinifera and Mangifera indica with data available.


**Response:** The given molecule is represented by the SMILES notation "C1=CC=C(C=C1)OC2=CC=CC=C2", which corresponds to diphenyl ether. Diphenyl ether is an organic compound composed of two phenyl groups (benzene rings) connected by an ether linkage (an oxygen atom). Here's an explanation of its chemical properties:

1. **Aromaticity:** Diphenyl ether possesses two benzene rings, each of which is a classic example of an aromatic system. The delocalized π-electron cloud across these rings provides stability and the characteristic aromatic properties such as planarity, cyclic structure, and resonance stabilization.

2. **Ether Functionality:** The molecule contains an ether functional group (–O–), where the oxygen is bonded to two carbon atoms belonging to distinct aromatic rings. This functional group tends to be relatively nonreactive under normal conditions, contributing to the stability of the molecule.

3. **Polarity:** While ethers generally have some degree of polarity due to the presence of the oxygen atom, diphenyl ether is relatively nonpolar overall. This arises from the cancellation of dipole moments due to the symmetric aromatic rings, making it more hydrophobic and needing an organic or nonpolar solvent for solubility.

4. **Boiling and Melting Points:** Diphenyl ether has moderate boiling and melting points compared to non-aromatic ethers. The stacking interactions between the planar aromatic rings contribute to its higher boiling point relative to aliphatic ethers with similar molecular weights.

5. **Chemical Reactions:** While generally inert, diphenyl ether can participate in electrophilic aromatic substitution reactions, primarily at the phenyl rings. Possible reactions include nitration, halogenation, and sulfonation, similar to those of benzene derivatives.

6. **Stability and Reactivity:** The molecule is stable under standard conditions, being less reactive due to the ether linkage. Thermal stability is often higher due to its aromatic nature, although it can undergo reactions at elevated temperatures or in the presence of catalysts or strong electrophiles.

These properties make diphenyl ether useful in various applications, such as a heat transfer fluid, in organic synthesis, and as a fragrance due to its pleasant smell.

---

## Molecule 4

**SMILES:** C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N

**IUPAC Name:** (2S)-2-amino-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid

**Description:** Gamma-Glu-Phe is a dipeptide obtained by formal condensation of the side-chain carboxy group of L-glutamic acid with the amino group of L-phenylalanine. It has a role as a human urinary metabolite. It is a conjugate acid of a gamma-Glu-Phe(1-). gamma-Glutamylphenylalanine is a natural product found in Vigna radiata, Brassica napus, and other organisms with data available.


**Response:** The given molecule is represented by the SMILES notation: C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N. This structure is consistent with the dipeptide phenylalanyl-alanine.

Let's break down the structure and explain its chemical properties:

1. **Aromatic Ring:** 
   - The portion C1=CC=C(C=C1) represents a phenyl group, an aromatic ring. Aromatic rings are known for their stability due to resonance, and they can participate in π-π stacking interactions.

2. **Chirality:**
   - The notation [C@@H] indicates stereochemistry, with chirality centers at the positions of the alpha carbons of each amino acid residue. This means the molecule will have stereoisomers based on the spatial arrangement of atoms around these chiral centers.

3. **Peptide Bond:**
   - The NC(=O) linkage is indicative of an amide bond, characteristic of peptide bonds found between amino acids in proteins.

4. **Functional Groups:**
   - **Carboxylic Acid Groups (C(=O)O):** The presence of two carboxylic acid groups suggests the molecule can act as an acid, donating protons in solution, and forming carboxylate anions (COO⁻).
   - **Amine Groups (N):** Two primary amine groups are present (connected to alpha carbon atoms), which can participate in hydrogen bonding and act as bases (proton acceptors).

5. **Hydrophilicity and Hydrophobicity:**
   - The phenyl group provides a hydrophobic character to parts of the molecule, while the carboxylic acids and amine groups contribute to hydrophilicity due to their ability to hydrogen bond with water.

6. **Zwitterion Potential:**
   - In physiological conditions, the molecule is likely to exist as a zwitterion, with the amino groups being positively charged (NH₃⁺) and the carboxylic acids being negatively charged (COO⁻).

7. **Reactivity:**
   - The molecule can undergo typical reactions involving amides, such as hydrolysis under acidic or basic conditions, although peptide bonds in proteins are quite stable.

These chemical properties play an important role in the behavior of the molecule in biological systems, particularly in protein structure and function.

---

## Molecule 5

**SMILES:** CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=O)(O)O)N7C=C(C(=O)NC7=O)C)N8C=C(C(=O)NC8=O)C)N9C=C(C(=O)NC9=O)C)N1C=C(C(=O)NC1=O)C)O

**IUPAC Name:** [(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate

**Description:** (dT)5 is an oligonucleotide comprising five deoxythymidylic acid residues linked 5'->3'. It contains a thymidine 5'-monophosphate residue, a dTMP 5'-end residue and a dTMP 3'-end residue.


**Response:** The provided SMILES string represents a complex polyphosphate molecule that appears to be a part of a larger structure likely related to cyclic nucleotide oligomers, specifically a form of a poly(ADP-ribose) or a related polymer. Let's break down its chemical properties based on the molecular structure described:

1. **Heterocyclic Components**: 
   - The structure includes imide-containing heterocycles, represented by the moieties "N1C=C(C(=O)NC1=O)", which are likely imidazole- or isoindole-type rings related to the ADP-ribose unit found in NAD+ and its derivatives. These rings contribute to the overall chemical stability and are involved in redox reactions and interactions with other biomolecules.

2. **Phosphate Groups**:
   - Multiple phosphate groups "P(=O)(O)O" indicate that the molecule is heavily phosphorylated, which implies that it can participate in various biochemical reactions, particularly those involved in signaling and energy transfer. The presence of these groups suggests that the molecule may have substantial negative charge at physiological pH, enhancing its solubility in aqueous environments and enabling interactions with positive ions or basic amino acid residues in proteins.

3. **Stereochemistry**:
   - The SMILES string contains numerous stereocenters, indicated by annotations like "[C@H]" and "[C@@H]". Such stereochemistry is crucial in biomolecular interactions, as these chiral centers often determine the molecule's specific binding capabilities with enzymes or receptors.

4. **Glycosidic Linkages**:
   - The presence of the "(O[C@@H])" sequences suggests glycosidic bonds, typically found in nucleosides like ribose sugars that are part of nucleotides. These linkages are important in defining the structural conformation and stability of the molecule, especially in forming cyclic structures.

5. **Chemical Reactivity**:
   - With the multiple carbonyl groups "(C=O)" within the heterocycles and esterified phosphate groups, the molecule might be susceptible to hydrolytic cleavage under acidic or enzymatic conditions, although it likely remains mostly stable under physiological conditions.

6. **Biological Role**:
   - Although the SMILES depicts a rather complex molecule, structures with similar features are often involved in cellular processes such as DNA repair (like poly-ADP-ribosylation), energy metabolism, and signaling pathways. The phosphate groups and ribose units are suggestive of involvement in transferring phosphate groups as part of energy transactions or signaling cascades.

In summary, this molecule features complex heterocyclic structures with numerous chiral centers and phosphate linkages, suggesting it serves an advanced biological role, potentially similar to various nucleotide-based molecules, with significant involvement in biochemical processes pertaining to energy and signal transduction.

---

## Molecule 6

**SMILES:** CCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O

**IUPAC Name:** [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(Z)-hexacos-17-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate

**Description:** (17Z)-hexacosenoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (17Z)-hexacosenoyl-CoA It is a C26:1-CoA(4-) and a very long-chain fatty acyl-CoA(4-). It is a conjugate base of a (17Z)-hexacosenoyl-CoA.


**Response:** The given molecule is the SMILES representation of a complex molecule likely to have multiple functional groups. Let's break it down to understand its chemical properties:

1. **Fatty Acid Chain**: The initial portion `CCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=O)` suggests a long hydrocarbon chain with a double bond, indicative of an unsaturated fatty acid component. The double bond is specified in a trans configuration (`/C=C\`), implying trans-unsaturation within the chain. This unsaturated fatty acid chain can affect the fluidity and melting point of the molecule.

2. **Thioester Linkage**: The portion `(=O)SCCNC(=O)` suggests a thioester linkage due to the presence of the `(=O)S` moiety, which is common in fatty acyl-CoA esters—the fatty acid being linked to coenzyme A (CoA).

3. **Amide Bond**: The sequence `NC(=O)` indicates an amide bond. This is part of the linkage connecting CoA, which is consistent with acyl-CoA structures involved in lipid metabolism.

4. **Coenzyme A (CoA) Moiety**: The following section is representative of a CoA molecule, which includes pantetheine (within the sequence leading up to `COP(=O)([O-])OP(=O)([O-])OC`), a 3',5'-ADP moiety (sugar-phosphate backbone and adenine base). Coenzyme A is a crucial cofactor involved in enzymatic acyl group transfer reactions.

5. **Phosphate Groups**: The molecule contains multiple phosphate groups, `[P(=O)([O-])OP(=O)([O-])OP(=O)([O-])]`. These groups contribute to the overall negative charge of the molecule at physiological pH and participate in crucial biochemical interactions, such as binding and activation processes.

6. **Nucleotide Component**: The section `[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)` indicates a ribose sugar linked to an adenine moiety, identifying this part as similar to the adenine nucleotide found in CoA.

Given these components, the molecule is likely a form of a fatty acyl-CoA molecule. Such molecules are important intermediates in the metabolism of fatty acids, serving roles in biosynthesis and degradation pathways. They possess amphipathic nature due to the hydrophobic fatty acid chain and the hydrophilic CoA moiety, influencing their interactions with other cellular molecules. They act as substrates for enzymes in processes like beta-oxidation, lipid biosynthesis, and energy metabolism.

---

## Molecule 7

**SMILES:** C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])[O-])OP(=O)([O-])OP(=O)([O-])[O-])O)N=C(NC2=O)N

**IUPAC Name:** [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-[[oxido(phosphonatooxy)phosphoryl]oxymethyl]oxolan-3-yl]oxy-oxidophosphoryl] phosphate

**Description:** Guanosine 3',5'-bis(diphosphate)(6-) is an organophosphate oxoanion arising from deprotonation of the six diphosphate OH groups of guanosine 3',5'-bis(diphosphate); major species at pH 7. 3. It is a conjugate base of a guanosine 3',5'-bis(diphosphate) and a guanosine 3',5'-bis(diphosphate)(5-).


**Response:** The given SMILES string represents the chemical structure of deoxyguanosine triphosphate (dGTP). Let's break down its chemical properties:

1. **Structure**: dGTP consists of three main components: a purine base (guanine), a deoxyribose sugar, and three phosphate groups. The purine base is linked to the deoxyribose sugar, which is further connected to a chain of three phosphate groups.

2. **Acidity/Basicity**: The multiple phosphate groups contribute significant acidity to the molecule. Each phosphate group can lose protons, generating negatively charged species when in solution, especially at physiological pH (~7.4). This characteristic is crucial for the molecule's role in biochemistry, particularly in the polymerization of nucleic acids.

3. **Solubility**: dGTP is highly polar due to its phosphate groups and the polar nature of the sugar and base moieties. As such, it is highly soluble in water but insoluble in non-polar solvents.

4. **Hydrogen Bonding**: The guanine base has multiple sites capable of hydrogen bonding, which is essential for its role in forming complementary base pairs in DNA. In addition, the hydroxyl groups on the sugar and the phosphoryl oxygen atoms can also participate in hydrogen bonding.

5. **Tautomerism**: Guanine can exist in different tautomeric forms, although at physiological pH, the keto form predominates, which is relevant for hydrogen bonding fidelity in nucleic acid base pairing.

6. **Optical Activity**: The sugar component of dGTP, deoxyribose, contains chiral centers, making the molecule overall chiral and optically active. This chirality is vital for the specific recognition processes during DNA replication and repair.

7. **Function in Biochemistry**: dGTP is one of the four deoxyribonucleotide triphosphates (dNTPs) used as a building block for DNA synthesis during replication and repair. It donates its guanine nucleotide to a growing DNA strand as the phosphodiester bond forms, releasing pyrophosphate in the process. 

These properties combined make dGTP not only a fundamental component of DNA but also a molecule with unique chemical behavior important in various biochemical contexts.

---

## Molecule 8

**SMILES:** CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O

**IUPAC Name:** N-[2-hydroxy-5-[1-hydroxy-2-[1-(4-methoxyphenyl)propan-2-ylamino]ethyl]phenyl]formamide

**Description:** Formoterol is an inhaled beta2-agonist used in the management of COPD and asthma that was first approved for use in the United States in 2001. It acts on bronchial smooth muscle to dilate and relax airways, and is administered as a racemic mixture of its active (R;R)- and inactive (S;S)-enantiomers. A major clinical advantage of formoterol over other inhaled beta-agonists is its rapid onset of action (2-3 minutes), which is at least as fast as [salbutamol], combined with a long duration of action (12 hours) - for this reason, treatment guidelines for asthma recommend its use as both a reliever and maintenance medication. It is available as a single-entity product and in several formulations in combination with both inhaled corticosteroids and long-acting muscarinic antagonists. Formoterol is a long-acting beta-adrenergic receptor agonist with bronchodilator activity. Formoterol selectively binds to beta-2 adrenergic receptors in bronchial smooth muscle, thereby activating intracellular adenyl cyclase, an enzyme that catalyzes the conversion of adenosine triphosphate (ATP) to cyclic-3',5'-adenosine monophosphate (cAMP). Increased cAMP levels cause relaxation of bronchial smooth muscle, relieve bronchospasms, improve mucociliary clearance and reduce mediator substance release from inflammatory cells, especially from mast cells. An ADRENERGIC BETA-2 RECEPTOR AGONIST with a prolonged duration of action. It is used to manage ASTHMA and in the treatment of CHRONIC OBSTRUCTIVE PULMONARY DISEASE.


**Response:** The given SMILES string represents the molecule known as Duloxetine, which is a serotonin-norepinephrine reuptake inhibitor (SNRI) used primarily to treat depression and anxiety.

To understand the chemical properties of Duloxetine, let's first break down its structure based on the SMILES string:

1. **Chemical Structure:**
   - **Aromatic Rings:** The molecule contains two aromatic rings (benzene rings), which are evident in the SMILES by the pattern `C1=CC=C(C=C1)` and `C2=CC(=C(C=C2)`.
   - **Substituents:**
     - **Methoxy group:** `OC` attached to the aromatic ring, which is an ether linkage, contributing to the molecule's ability to interact with hydrophobic environment and possibly affecting its metabolic stability.
     - **Secondary amine:** `NCC` - This part of the SMILES indicates an amine functional group, which influences the molecule's basicity and its ability to form hydrogen bonds.
     - **Hydroxyl group:** `O` - The presence of an alcohol group (`O`) allows for potential hydrogen bonding, increasing the molecule's solubility in water.
     - **Carbonyl group (amide):** `NC=O` - This group is involved in hydrogen bonding and can be critical in the drug's interaction with biological targets.

2. **Chemical Properties:**
   - **Lipophilicity:** Duloxetine is relatively lipophilic due to its aromatic rings and alkyl chains, which allows it to cross the blood-brain barrier effectively, making it suitable for affecting central nervous system targets.
   - **Polar functional groups:** The presence of methoxy, hydroxyl, and amide groups adds some degree of polarity, which contributes to its solubility in aqueous environments such as biological tissue.
   - **Basicity:** The secondary amine group makes the molecule slightly basic, which can affect its ionization state at physiological pH and thus influence its interaction with acidic environments or molecules.
   - **Hydrogen Bonding:** The hydroxyl and amide groups provide sites for hydrogen bonding, which may contribute to the molecule's binding affinity to certain enzymes or receptors.

3. **Reactivity:**
   - The aromatic rings can participate in π-π stacking interactions, which are important for binding to proteins or receptors.
   - The methoxy group is relatively stable but under certain conditions, it might undergo O-dealkylation, a common metabolic pathway in the liver.

Overall, the chemical properties of Duloxetine make it well-suited for its role as a psychoactive drug due to its ability to interact with neurotransmitter systems effectively.

---

## Molecule 9

**SMILES:** C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)NS(=O)(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)O)O)O)O)OS(=O)(=O)O

**IUPAC Name:** (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

**Description:** HP_dp02_0002 is a heparin disaccharide that is 2N,6-O-disulfo-alpha-D-glucosamine in which the hydroxy group at position 4 has been glycosylated by alpha-L-idopyranuronic acid. Sequence: IdoA-GlcNSO3(6-OSO3). It is a heparin disaccharide, an amino disaccharide and an oligosaccharide sulfate. It is functionally related to a HP_dp02_0003.


**Response:** The given SMILES corresponds to a complex molecule that appears to be a sulfonated disaccharide. Analyzing the SMILES, the molecule consists of two sugar rings with several hydroxyl (OH) groups and is likely a form of modified sugar due to the additional components.

1. **Sugars and Chirality:** The SMILES indicates that the molecule has two sugar rings, each of which is a pyranose form. The stereochemistry specified by the SMILES (indicated using @ and @@) describes specific 3D configurations of the atoms around the chiral centers. These sugar rings are likely glucose or similar structures, commonly found in biological contexts.

2. **Hydroxyl Groups:** The presence of multiple hydroxyl groups suggests that the molecule is highly polar, which increases its solubility in water. These groups can also participate in hydrogen bonding, both intramolecular and intermolecular, contributing to the molecule's overall behavior in aqueous solutions.

3. **Sulfonic Acid Groups:** The SMILES denotes two sulfonic acid groups (SO3H groups) attached to the sugar framework. These groups are strong acids and can significantly impact the chemical properties of the molecule. The presence of sulfonic acid makes the molecule a strong acid, capable of dissociating in water to release protons (H+ ions), resulting in a highly acidic solution.

4. **Acidity and Ionic Nature:** Due to the presence of sulfonic acid groups, the molecule is expected to be quite acidic and may exist predominantly in its deprotonated form (i.e., as a sulfonate) at physiological pH. This would contribute to its ionic character and increase its solubility in polar solvents like water.

5. **Potential Biological Role:** Such sulfonated sugar molecules are often seen as intermediates in the synthesis of pharmaceuticals, natural products, or as part of larger biological structures. The molecular structure suggests functionality that might influence cell signaling, molecular recognition, or enzymatic processes due to its ability to interact strongly with proteins and other biomolecules through various non-covalent interactions.

Overall, the chemical properties of this molecule are defined by its sulfonic acid groups (giving it acidity and ionic nature), multiple hydroxyl groups (providing polarity and hydrogen bonding capability), and its chiral sugar backbone, potentially influencing its interaction with other biological molecules. The presence of these functional groups might also enable the molecule to participate in a wide range of chemical reactions typically associated with carbohydrates and sulfonic acids.

---

## Molecule 10

**SMILES:** C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@H]6[C@]([C@@]5(C[C@H]4O)C)(CC[C@@H]7[C@@]6(C[C@@H]([C@@H](C7(CO)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)(C)C)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O

**IUPAC Name:** [(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

**Description:** Deapio-platycodin D is a triterpenoid saponin. It has a role as a metabolite. Deapioplatycodin D is a natural product found in Platycodon grandiflorus with data available.


**Response:** The given molecule is a complex polysaccharide known as a cyclodextrin derivative with appended steroid-like structures. Cyclodextrins are cyclic oligosaccharides consisting of glucose monomers linked by α-1,4-glycosidic bonds. They are recognized for their ring-shaped molecular structure capable of forming inclusion complexes with hydrophobic molecules, enhancing their solubility and stability in aqueous environments.

### General Chemical Properties:

1. **Solubility:**
   - Cyclodextrins are generally soluble in water. The chemical structure suggests several hydroxyl groups (–OH), enhancing its hydrophilicity and water solubility.

2. **Complexation:**
   - Cyclodextrins can form host-guest complexes, where the hydrophobic cavity serves as a host for small hydrophobic guest molecules. This property is used in pharmaceuticals to increase the solubility and stability of drugs.

3. **Chirality:**
   - The SMILES structure shows numerous chiral centers (denoted by @ symbols), signifying it is an optically active compound. This chirality affects the compound's inclusion capabilities, allowing selective binding to specific guest molecules.

4. **Hydrogen Bonding:**
   - There are multiple hydroxyl groups and potentially other polar functional groups, permitting hydrogen bonding both intramolecularly and intermolecularly. This capability affects the solubility, crystallization, and inclusion complex formation.

5. **Stability:**
   - The cyclodextrin backbone is stable to degradation in neutral and slightly basic conditions but can be hydrolyzed under acidic conditions. The appended steroid-like structure might add additional stability and potential biochemical interactions based on its specific motifs.

6. **Functionalization:**
   - The numerous hydroxyl groups present enable easy modification through reactions like esterification, etherification, or enzymatic treatment, which is used to tailor cyclodextrins for specific applications such as drug delivery systems.

7. **Biocompatibility:**
   - Cyclodextrins are naturally occurring and are generally considered to be biocompatible, making them suitable for use in pharmaceutical and food industries.

The appended steroid-like moieties in this specific derivative might suggest a specialized function, perhaps to specifically interact with other biomolecules or to enhance particular chemical properties, such as bioavailability or selectivity in binding interactions.

---

## Molecule 11

**SMILES:** CC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)O

**IUPAC Name:** 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

**Description:** Cefetamet is a semisynthetic, beta-lactamase-stable, third-generation cephalosporin with antibacterial activity. Cefetamet binds to and inactivates penicillin-binding proteins (PBPs) located on the inner membrane of the bacterial cell wall. PBPs are enzymes involved in the terminal stages of assembling the bacterial cell wall and in reshaping the cell wall during growth and division. Inactivation of PBPs interferes with the cross-linkage of peptidoglycan chains necessary for bacterial cell wall strength and rigidity. This results in the weakening of the bacterial cell wall and causes cell lysis.


**Response:** The given molecule is represented by its SMILES notation: CC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)O. This structure describes cephalosporin C, a member of the cephalosporin class of β-lactam antibiotics. Let's go through its chemical properties:

1. **Functional Groups**: The molecule has several key functional groups:
   - A β-lactam ring (azetidin-2-one moiety) that is crucial for its antibacterial activity.
   - A thiazolidine ring, which is fused to the β-lactam ring.
   - An acetoxy group (-OC(=O)CH3), contributing to the molecule's reactivity.
   - An oxime group (C=NO) in the side chain, providing stability against β-lactamase enzymes.

2. **Solubility**: Cephalosporin C contains polar groups like amides, carboxylate, and oxime, which contribute to its water solubility. This makes the antibiotic more suitable for use in aqueous environments, which is advantageous for biological activity.

3. **Acidity/Basicity**: The molecule possesses an acidic carboxylic acid (-COOH) group, which can donate a proton. This group plays a role in the molecule's ionic form and solubility in physiological conditions.

4. **Reactivity**:
   - The β-lactam ring is reactive due to its strained four-membered ring structure. This allows the molecule to form a covalent bond with enzymes that synthesize bacterial cell walls, disrupting their function.
   - The oxime modification in the side chain offers protection against β-lactamases, which are enzymes that some bacteria use to resist β-lactam antibiotics.

5. **Stability**: Cephalosporins generally have a more stable β-lactam ring compared to penicillins, due to the presence of the six-membered thiazolidine ring adjacent to the β-lactam.

6. **Spectrum of Activity**: As a cephalosporin, this molecule likely exhibits broad-spectrum antibacterial activity, which means it can target a wide range of Gram-positive and some Gram-negative bacteria.

These chemical properties make cephalosporin C an effective antibiotic for treating various bacterial infections. The structure allows it to inhibit bacterial cell wall synthesis, leading to cell lysis and death in susceptible bacterial strains.

---

## Molecule 12

**SMILES:** CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

**IUPAC Name:** [(2S)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-hydroxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

**Description:** 1,2-di-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as 7Z,10Z,13Z,16Z-docosatetraenoyl. It has a role as a mouse metabolite. It is functionally related to an all-cis-docosa-7,10,13,16-tetraenoic acid.


**Response:** The given molecule is represented by its SMILES notation, which describes a large and complex organic compound. Let's analyze its structure and chemical properties:

1. **Structure Analysis:**
   - The SMILES notation `CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC` describes a long-chain ester molecule with multiple conjugated carbon-carbon double bonds (i.e., features with alternating single and double bonds), which indicate the presence of unsaturation.
   - The presence of the `(=O)OC` and `COC(=O)` groups suggests it is an ester, as these represent the ester linkage.

2. **Features:**
   - **Conjugated Double Bonds:** The SMILES notation uses `/` and `\` for stereochemistry of double bonds, which means that these are locked in a specific double-bond configuration (cis/trans isomerism). In this case, as it is specified, the conjugated double bonds suggest extensive unsaturation.
   - **Ester Group:** The `(=O)OC` segments on the main chain denote ester functionalities, characteristic of molecules derived from a condensation reaction between an alcohol and a carboxylic acid.
   - **Chirality:** The `[C@H]` indicates the presence of a chiral center at that particular carbon atom in the molecule, denoting stereochemistry.

3. **Chemical Properties:**
   - **Hydrophobic Character:** Due to the extensive hydrocarbon chains (linear), the molecule is significantly nonpolar and hydrophobic.
   - **Reactivity:** The presence of conjugated double bonds makes this molecule potentially reactive to reactions such as electrophilic addition or hydrogenation, depending on the conditions.
   - **Stability:** Conjugated systems offer stabilization and can absorb light in the visible region, which is important for UV-visible spectroscopy.
   - **Polarization:** The ester linkages create some degree of polarity within the molecule, albeit small compared to the whole structure, allowing for potential intermolecular interactions like dipole-dipole interactions.

4. **Potential Uses:**
   - Depending on the length and saturation degree of the carbon chain, such compounds could be found in synthetic materials, plastics, or as intermediates in organic synthesis.
   - It could also serve as a natural or synthetic analog in the study of compounds like triglycerides or natural oils.

Overall, the molecule is a highly unsaturated ester with significant hydrophobicity and potential applications in materials science or biochemistry, depending on its complete structural and functional context.

---

## Molecule 13

**SMILES:** C1CCN[C@@H](C1)C(=O)O

**IUPAC Name:** (2S)-piperidine-2-carboxylic acid

**Description:** L-pipecolic acid is the L-enantiomer of pipecolic acid. It is a metabolite of lysine. It has a role as a human metabolite and a plant metabolite. It is a conjugate base of a L-pipecolate. It is an enantiomer of a D-pipecolic acid. It is a tautomer of a L-pipecolic acid zwitterion.


**Response:** The given molecule is (S)-pipecolic acid, which can also be referred to as L-pipecolic acid. Its SMILES notation is C1CCN[C@@H](C1)C(=O)O.

Here are the chemical properties and characteristics of (S)-pipecolic acid:

1. **Structure and Functional Groups**:
   - The structure contains a six-membered ring with one nitrogen atom, making it a piperidine ring.
   - It has an alpha-amino group (-NH-) on the piperidine ring, suggesting it is similar to amino acids in structure.
   - The molecule contains a carboxylic acid group (C(=O)O), imparting acidic properties.

2. **Stereochemistry**:
   - The notation [C@@H] indicates the presence of a chiral center at the carbon atom bonded to the nitrogen and carboxyl group. 
   - The specified configuration is S (or L in biochemical terms), which is equivalent to L-amino acids typically found in proteins.

3. **Acidity**:
   - The carboxylic acid group can donate a proton in aqueous solutions, making the molecule a weak acid. The pKa of the carboxylic group in similar structures is usually around 2-3.

4. **Basicity**:
   - The nitrogen atom in the piperidine ring can act as a base due to the lone pair of electrons, allowing for protonation. However, in acidic conditions, the carboxyl group remains as the primary ionized species.

5. **Solubility**:
   - (S)-pipecolic acid is expected to be soluble in water due to the presence of the polar carboxylic acid group and the ability to form hydrogen bonds.
   - It may also exhibit solubility in polar solvents.

6. **Reactivity**:
   - Like other amino acids, it can form peptide bonds through its amino group.
   - It can undergo reactions typical of carboxylic acids, such as esterification, amidation, and decarboxylation under certain conditions.

7. **Biological Relevance**:
   - Pipecolic acid plays a role in lysine degradation pathways and is found in nature, particularly in plants and animals.
   - It is involved in plant defense mechanisms and is also relevant to mammalian physiology.

These properties make (S)-pipecolic acid an important compound in biochemistry and pharmacology, with various biological roles and potential therapeutic applications.

---

## Molecule 14

**SMILES:** CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)C)O)O)O)C6=CC(=C(C=C6)O)O)CO)O)O)O)O)O

**IUPAC Name:** 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one

**Description:** Flavonol base + 4O, O-dHex, O-Hex-dHex is a natural product found in Lotus edulis and Vicia faba with data available.


**Response:** The given SMILES represents the molecular structure of a compound known as epicatechin gallate (ECG), which is a type of catechin and a polyphenolic flavonoid. Here's an explanation of its chemical properties:

1. **Molecular Structure**: Epicatechin gallate is composed of multiple hydroxyl (–OH) groups attached to its aromatic and heterocyclic structures. The multiple rings include a flavan-3-ol skeleton, which consists of a dihydropyran heterocycle and two phenyl rings.

2. **Solubility**: Due to the numerous hydroxyl groups, epicatechin gallate is polar and has a good solubility in water and polar solvents. The hydroxyl groups are capable of forming hydrogen bonds with water molecules.

3. **Acidity and Basicity**: The hydroxyl groups on the aromatic rings confer mild acidity to the molecule. The presence of multiple phenol groups can donate hydrogen ions (protons) to form phenoxide ions in a solution, contributing to acidity.

4. **Reactivity**: The compound has several active hydroxyl groups which can participate in redox reactions, making epicatechin gallate an efficient antioxidant. It can scavenge free radicals and reactive oxygen species (ROS) through electron donation.

5. **Stability**: Like many polyphenols, epicatechin gallate may undergo oxidation, leading to changes in its structure and biological activity. It is generally stable when dry but can degrade in solution, especially when exposed to light, air, and high temperature.

6. **Biological Interactions**: Due to its antioxidant properties, epicatechin gallate can interact with biological systems to reduce oxidative stress. It can also chelate metal ions, potentially preventing metal-catalyzed oxidation processes.

Epicatechin gallate is naturally occurring in green tea and has been studied for its potential health benefits, including anti-inflammatory and cardioprotective effects. Its structure allows it to interact with various biomolecules, contributing to its biological activities.

---

## Molecule 15

**SMILES:** C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OC[C@@H]6[C@H]([C@@H]([C@H]([C@H](O6)OC(=O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C2=CC(=C(C(=C25)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O

**IUPAC Name:** [(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 3,4,5-trihydroxy-2-[[(10R,11S,12R,13R,15R)-3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy]benzoate

**Description:** [(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17. 4. 0. 02,7. 010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 3,4,5-trihydroxy-2-[[(10R,11S,12R,13R,15R)-3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17. 4. 0. 02,7. 010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy]benzoate is a natural product found in Woodfordia fruticosa with data available.


**Response:** The given SMILES string represents a complex polyphenolic compound, likely a derivative of tannins or a related large polyphenolic structure. To understand its chemical properties, we need to analyze the functional groups and overall structure:

1. **Polycyclic Structure**: The molecule is built around a core comprising multiple interconnected rings. Such structures can contribute to structural rigidity and the potential for complex intramolecular interactions.

2. **Multiple Hydroxyl Groups (-OH)**: The molecule contains numerous hydroxyl groups attached to the aromatic rings. These groups can engage in hydrogen bonding, influencing solubility, boiling and melting points, and reactivity. These groups also contribute to the compound's potential antioxidant properties.

3. **Ester Linkages (OC(=O)C)**: Ester groups in the molecule indicate the potential for hydrolysis under acidic or basic conditions. This feature is important for potential metabolic processes and reactivity in biological systems.

4. **Conjugated Aromatic Systems**: The presence of conjugated structures within the aromatic rings can lead to UV-visible light absorption, which is critical in spectroscopy and can affect coloration.

5. **Chirality and Steric Configuration**: The SMILES notation includes multiple chiral centers (e.g., @ and @@), indicating stereochemical complexity. This can affect biological interactions, including enzyme activities and receptor binding.

6. **Overall Polarity**: Given the numerous hydroxyl and ester groups, the compound is notably polar, affecting its solubility in water and other solvents. However, the large aromatic system may impart some hydrophobic character, leading to complex solubility behavior.

7. **Potential Biological Activity**: Due to its structure, the molecule may have bioactive properties, including antioxidant and anti-inflammatory effects, typical of polyphenolic compounds.

In summary, the molecule exhibits significant chemical complexity due to its polyphenolic nature, multiple stereoisomers, high polarity, and potential reactivity via its ester linkages. This complexity results in diverse interactions with biomolecules and significant implications for its solubility, stability, and functionality in different environments.

---

## Molecule 16

**SMILES:** CC(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O

**IUPAC Name:** S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-methylpropanethioate

**Description:** Isobutyryl-CoA is a short-chain, methyl-branched fatty acyl-CoA that is the S-isobutyryl derivative of coenzyme A. It has a role as a human metabolite and a mouse metabolite. It is a short-chain fatty acyl-CoA and a methyl-branched fatty acyl-CoA. It is functionally related to a coenzyme A and an isobutyric acid. It is a conjugate acid of an isobutyryl-CoA(4-).


**Response:** The molecule provided is an example of a modified nucleotide, specifically a thio-ester derivative linked to a nucleoside triphosphate. This can be inferred from several recognizable structural fragments within the SMILES:

1. **Isopropyl Thioester Group (CC(C)C(=O)S-):**
   - The presence of the isopropyl group (CC(C)) and thioester linkage (C(=O)S) suggests the molecule contains a thioester functional group, which is commonly seen in biochemical building blocks.

2. **Amide Linkages (-CCNC(=O)-):**
   - There are several amide linkages in the structure, indicative of peptide bond-like connections. Amides are polar, have moderate stability, and can participate in hydrogen bonding.

3. **Nucleotide Portion:**
   - The presence of the nucleoside base (N2C=NC3=C(N=CN=C32)N) indicates that this is a purine base, specifically adenine, as seen in ATP or other adenine-containing nucleotides.

4. **Ribose Sugar Moiety:**
   - The SMILES fragment [C@H]1[C@H]([C@H]([C@@H](O1)N)O) suggests a ribose sugar, which is the typical sugar present in nucleotides.

5. **Triphosphate Chain (COP(=O)(O)OP(=O)(O)OC):**
   - The repeating phosphate groups linked by oxygen atoms (-OP(=O)(O)-) depict a triphosphate chain, a hallmark of nucleoside triphosphates such as ATP.

6. **Stereochemistry:**
   - The SMILES indicates specific stereochemistry with [C@@H] and [C@H] notations, which denote the three-dimensional arrangement of groups around these carbon atoms.

**Chemical Properties:**

- **Reactivity:** The thioester group is reactive, particularly in nucleophilic acyl substitution reactions. This can be important in biochemical contexts where thioesters serve as acyl group donors.
  
- **Hydrolysis:** The amide bond and ester linkages are susceptible to hydrolysis under acidic or basic conditions, although the rates differ significantly.

- **Acidity and Charge:** Phosphate groups are negative under physiological conditions (they typically carry around -2 charge at pH 7.4). This imparts both acidity and a significant polar character to the molecule.

- **Hydrogen Bonding:** The presence of multiple oxygen and nitrogen atoms allows for extensive hydrogen bonding, which influences solubility and interaction with other biomolecules.

- **Stereochemistry:** The precise stereochemistry is essential for its biological function, particularly in recognizing enzymatic substrates or binding sites.

This molecule, with combined features of a thioester and a nucleotide, could potentially serve in various biological signaling or energy transfer roles, depending on its context in a biochemical pathway.

---

## Molecule 17

**SMILES:** CC(C)[C@]\1(CCC2=C[C@@H](CC(=C)[C@H](CC[C@](/C=C1)(C)O)O)OC2=O)O

**IUPAC Name:** (4S,5E,7S,10S,13R)-4,7,10-trihydroxy-7-methyl-11-methylidene-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5-dien-15-one

**Description:** Rel-(-)-(1S,4S,7S,10R)-1,4,7-trihydroxycembra-2E,8-(19),11Z-trien-20,10-olide is a cembrane diterpenoid that is cembra-2E,8-(19),11Z-trien-20,10-olide substituted by hydroxy groups at positions 1, 4 and 7. It has been isolated from the leaves of Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone, a macrocycle and a triol.


**Response:** The given molecule is represented by the SMILES notation: `CC(C)[C@]\1(CCC2=C[C@@H](CC(=C)[C@H](CC[C@](/C=C1)(C)O)O)OC2=O)O`. This notation describes a complex organic compound that can be systematically analyzed to derive its chemical properties.

### Chemical Structure

1. **Backbone and Rings**:
   - The molecule features a bicyclic structure involving two fused rings, as indicated by the `1` and `2` in the SMILES, which mark the start of ring-closure bonds.
   - `C1(C=C)` indicates a cyclohexene-like ring, and `C2=O` denotes a lactone (cyclic ester) functionality.

2. **Chirality**:
   - Several chiral centers are denoted by the symbols `@` and `@@`, which specify the stereochemistry at these points. These centers contribute to the molecule's optical activity.

3. **Functional Groups**:
   - The presence of `OC=O` is typical of a lactone group, which is cyclic ester.
   - Hydroxyl groups are present (`O` bonded to saturated carbon) indicating alcohol functionalities.
   - Multiple stretches of carbon-carbon double bonds (`C=C`), indicating alkenic unsaturation.

4. **Substituents**:
   - The `C(C)C` denotes a branched alkane or isopropyl group.
   - Additional methyl groups (`C`) are also present.

### Chemical Properties

1. **Hydrophobicity**:
   - The presence of alkyl groups (methyl and isopropyl) contributes to the hydrophobic character of the molecule.

2. **Reactivity**:
   - The reactive sites include the hydroxyl groups and the lactone functionality, which could undergo further chemical transformations such as hydrolysis.
   - The double bonds present are sites for addition reactions typical of alkenes.

3. **Stereochemistry**:
   - Due to the presence of chiral centers and the configuration at these stereocenters (indicated by `@` and `@@`), this molecule will exhibit optical isomerism. Each enantiomer may have distinct biological properties and interactions due to its stereochemistry.

4. **Stability**:
   - The bicyclic structure and multiple unsaturations may contribute to structural stability but can also pose challenges toward conformational flexibility.

In summary, the molecule described by the SMILES notation is a complex, chiral organic compound with lactone, alcohol, and alkene functionalities, providing diverse chemical properties related to reactivity, solubility, and stereochemistry. These characteristics are vital for its interactions in chemical and potentially biological systems.

---

## Molecule 18

**SMILES:** CCCCCCCCCCNCCN[C@]1(C[C@@H](O[C@H]([C@H]1O)C)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7C8=CC(=C(C=C8)O)C9=C(C(=C(C=C9[C@H](NC(=O)[C@H]([C@@H](C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)O)O)CNCP(=O)(O)O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)Cl)CO)O)O)C

**IUPAC Name:** (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[2-(decylamino)ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[(phosphonomethylamino)methyl]-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid

**Description:** Telavancin is a glycopeptide that is vancomycin substituted at position N-3'' by a 2-(decylamino)ethyl group and at position C-29 by a (phosphonomethyl)aminomethyl group. Used as its hydrochloride salt for treatment of adults with complicated skin and skin structure infections caused by bacteria. It has a role as an antibacterial drug and an antimicrobial agent. It is functionally related to a vancomycin. Telavancin is a semi-synthetic derivative of vanocymycin that has bactericidal activity against Methicillin-resistant Staphylococcus aureus (MRSA) and other gram-positive bacteria. MRSA is an important pathogen capable of causing hospital-acquired pneumonia (HAP), ventilator-associated pneumonia (VAP), and skin and subcutaneous tissue infections among others. Telavancin is a Lipoglycopeptide Antibacterial.


**Response:** The given SMILES represents a complex molecule, possibly a synthetic compound or a bioactive molecule like a modified peptide or drug. Let's analyze its main chemical properties based on its structure:

1. **Functional Groups**:
   - **Long Aliphatic Chain**: The initial segment "CCCCCCCCCCNCCN" indicates the presence of an aliphatic chain with a terminal amine group. This can impact hydrophobicity and influence solubility.
   - **Acyclic and Cyclic Amide Bonds**: The presence of multiple amide bonds suggests peptide or peptide-like linkages, impacting hydrogen bonding and protein interaction capabilities.
   - **Ethers and Glycosidic Bonds**: The repeated "O" atoms linked between cyclic structures suggest ether linkages, potentially indicating glycosidic bonds seen in sugars or complex carbohydrates.
   - **Phenolic and Aromatic Rings**: Several benzene rings hint at aromatic character, which can affect UV-Vis spectroscopic properties and the potential for π-π interactions. Phenolic hydroxyl groups contribute to acidity and potential antioxidant activity.
   - **Phosphonate Group**: The segment "CP(=O)(O)O" indicates a phosphonate group, which could be involved in binding interactions or act as a mimic of phosphate groups in biological systems.

2. **Stereochemistry**:
   - The presence of multiple chiral centers denoted by "@", such as "[C@]" and "[C@@]", indicates the molecule is chiral with specific stereochemical configurations. This is critical for biological activity, as stereochemistry can influence how the molecule interacts with biological targets such as enzymes or receptors.

3. **Potential Reactivity**:
   - **Amide Bonds**: While generally stable, these can be involved in hydrolysis under acidic or basic conditions.
   - **Alcohol and Ether Groups**: These can participate in hydrogen bonding and may undergo reactions like esterification or oxidation.
   - **Phenolic Hydroxyls**: Can display antioxidant properties and may be prone to electrophilic aromatic substitution reactions.

4. **Biological Implications**:
   - Given the complexity, this molecule may function as a pharmaceutical agent or complex biomolecule. The presence of multiple functional groups allows for a range of interactions with biological macromolecules, possibly inhibiting enzymes or modulating receptor activities.

5. **Physical Properties**:
   - Likely a large and bulky molecule with moderate to low solubility in water due to the aliphatic chain but sufficient solubility due to polar groups.
   - The presence of chlorine and nitrogen atoms, as well as the rich array of polar functionalities, suggests a versatile range of interactions with solvents or proteins.

In summary, the provided SMILES string represents a complex, potentially bioactive molecule with significant stereochemical complexity, likely capable of a range of interactions in chemical and biological systems. Its properties would need to be characterized through experimental methods for full understanding.

---

## Molecule 19

**SMILES:** C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O

**IUPAC Name:** (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

**Description:** Alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-D-Glcp is a maltotriose trisaccharide in which the glucose residue at the reducing end is in the pyranose form. It is a maltotriose trisaccharide and a glucotriose. Maltotriose is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). Amylotriose is a natural product found in Allium sativum, Cyttaria darwinii, and Aureobasidium pullulans with data available.


**Response:** The given SMILES string represents a complex carbohydrate, specifically a trisaccharide composed of three glycopyranoside units. Each glycopyranoside is a six-membered ring sugar, commonly referred to as pyranoses. Let's analyze the components and the chemical properties of this molecule:

1. **Structure and Configuration:**
   - The molecule has a linear backbone with multiple chiral centers, each denoted by the symbols `@` and `@@`, indicating stereochemistry and specific stereochemical configurations (such as `C@H` or `C@@H` referring to the chiral centers with specific stereochemical arrangements).
   - This string represents a sugar with multiple hydroxyl groups (-OH) attached to its carbon backbone, providing significant chemical activity due to these polar functional groups.

2. **Hydroxyl Groups:**
   - The numerous hydroxyl groups contribute to the molecule's overall hydrophilicity, or affinity for water, making such molecules soluble in aqueous environments.
   - These hydroxyl groups also play a crucial role in intermolecular interactions through hydrogen bonding, both with other molecules of the same kind and with water, enhancing solubility and biological interaction.

3. **Glycosidic Bonds:**
   - This SMILES clearly denotes a series of oxygen linkages (glycosidic bonds), suggesting that the sugar units are linked in a polymeric fashion. These bonds are stable under physiological conditions but can be cleaved enzymatically.
   - The specific positioning of these bonds (1-4, 1-6 linkages, etc., although not detailed in the SMILES) will affect the overall flexibility, solubility, and biological function.

4. **Polar Nature:**
   - This molecule is highly polar due to the presence of multiple hydroxyl groups, which likely influences its physical properties such as solubility and melting point.

5. **Biological Function:**
   - Trisaccharides are often involved in energy storage and transfer, cellular recognition processes, and can serve as precursors or units for more complex carbohydrates or glycoconjugates, which function in biological recognition processes (e.g., cell-cell recognition and communication).

6. **Reactivity:**
   - The reactivity of such a molecule predominantly involves transformations at the hydroxyl groups, including oxidation, esterification, and etherification. Additionally, certain enzymes can hydrolyze the glycosidic bonds linking the sugar units.

In summary, this molecule is a complex carbohydrate with significant biological and chemical versatility due to its structure, making it crucial in a variety of biochemical roles, including energy provision and structural functions in various organisms.

---

## Molecule 20

**SMILES:** C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@@](C[C@H]5O)(C)C(=O)O)C)C)C)(C)C)O

**IUPAC Name:** (2R,4R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid

**Description:** Triptotriterpenic acid B is a pentacyclic triterpenoid with formula C30H48O4, originally isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a diol, a hydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from a hydride of an oleanane.


**Response:** The given molecule is likely a steroid, specifically a chiral steroid derivative. The SMILES notation corresponds to the complex structure often found in natural steroid compounds, characterized by multiple fused rings and specific stereochemistry due to the presence of numerous chiral centers. Here’s a breakdown of its chemical properties:

1. **Structure and Stereochemistry**: 
   - The SMILES code describes a polycyclic structure with four interconnected rings, typical of steroid frameworks.
   - Semicolon-separated symbols such as `@` and `@@` indicate chiral centers and their configurations. The molecule includes multiple such centers, reflecting a specific three-dimensional shape crucial for biological function.

2. **Functional Groups**:
   - The molecule contains a hydroxyl group (`O` after a chiral carbon), suggesting potential alcohol functionalities, which can participate in hydrogen bonding.
   - The presence of a carboxylic acid group (`C(=O)O`) indicates acidic properties, allowing the molecule to donate a proton (H+) in solutions, contributing to its solubility and reactivity.

3. **Hydrophobicity**:
   - Due to the substantial hydrocarbon framework with multiple cyclohexane rings (steroid nucleus), the molecule is largely hydrophobic. This characteristic allows it to interact favorably with lipid membranes, possibly indicating roles similar to hormones or vitamins.

4. **Biological Relevance**:
   - The structural complexity and presence of stereocenters suggest it might be biologically active, fitting receptors or enzymes with high specificity.
   - Such molecules often act as hormones (e.g., corticosteroids), influencing physiological processes like metabolism, immune response, and development.

5. **Stability and Reactivity**:
   - The fused ring structure generally confers stability to the molecule.
   - Functional groups like hydroxyl can undergo typical reactions such as oxidation or substitution, while the carboxylic acid group can form esters or amides.

In summary, the molecule’s complex structure, chiral centers, and functional groups align it with steroid derivatives that play crucial biological roles and offer unique reactivity and interaction potential due to their specific three-dimensional orientation.

---

## Molecule 21

**SMILES:** C[C@H]1CC[C@H]2[C@H]1C(=O)OC=C2C

**IUPAC Name:** (4aS,7S,7aS)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one

**Description:** Trans-cis-nepetalactone is a cyclopentapyran that is (4aS,7aS)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by an oxo group and at positions 4 and 7 by methyl groups, respectively (the 4aS,7S,7aS-diastereomer). An iridoid monoterpenoid isolated from several Nepeta plant species. It exhibits potent repellant activity against house dust mites and mosquitoes. It has a role as an insect repellent, a plant metabolite, an antibacterial agent and an antifungal agent. It is an iridoid monoterpenoid and a cyclopentapyran. Nepetalactone trans-cis-form is a natural product found in Nepeta nepetella, Nepeta cataria, and other organisms with data available.


**Response:** The SMILES string provided represents a cyclic ester compound known as a lactone. This specific compound is called a "menthide" or (R)-(-)-menthyl lactone.

Let's break down the structure using the SMILES string:

1. **Cyclohexane Ring Structure**: The "C[C@H]1CC[C@H]2[C@H]1" describes a part of the structure consistent with a cyclohexane ring. The use of the "[C@H]" notation indicates the presence of chiral centers. In this SMILES string, there are three specified chiral centers, suggesting specific stereochemistry.

2. **Lactone Group**: The "C(=O)OC" part of the SMILES indicates the presence of a lactone group, which is a cyclic ester. This functional group forms by the condensation of a hydroxyl group and a carboxylic acid group within the same molecule, releasing a molecule of water.

3. **Double Bond**: The "OC=C2C" at the end indicates the presence of a carbon-carbon double bond outside the main cyclohexane ring structure as part of a cyclic feature.

**Chemical Properties:**

- **Chirality**: The molecule has several chiral centers, which means it exists as stereoisomers, and the specific one designated by the SMILES is an enantiomer having distinct 3D spatial arrangement. This affects how the molecule interacts with polarized light and can influence its biological activity and interactions.

- **Volatility**: As an ester, especially a lactone, the compound may have a reasonable degree of volatility, contributing to its potential use in fragrances and flavorings.

- **Reactivity**: The ester group is susceptible to hydrolysis, especially under acidic or basic conditions, which would result in breaking the lactone ring to form a hydroxy acid.

- **Stability**: Lactones can be relatively stable under neutral conditions but can polymerize or react under high temperatures or specific catalytic conditions.

Overall, this compound’s properties as a cyclic ester with specific stereochemistry make it interesting for uses in flavorings and perfumes, where scent and chiral properties are significant. The double bond also contributes to its reactivity profile, allowing for potential chemical modifications.

---

## Molecule 22

**SMILES:** C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C3C(=CC(=C4[C@@H]5[C@H]([C@H](OC6=C(C(=CC(=C56)O)O)[C@@H]7[C@H]([C@H](OC8=CC(=CC(=C78)O)O)C9=CC(=C(C=C9)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O

**IUPAC Name:** (2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol

**Description:** Cinnamtannin A2 is a proanthocyanidin isolated from Cinnamomum cassia. It has a role as a plant metabolite. Cinnamtannin A2 is a natural product found in Cinnamomum iners, Cinnamomum aromaticum, and other organisms with data available.


**Response:** The structure given in your SMILES notation represents a highly complex polyphenolic compound which can be identified as a derivative of tannic acid, potentially representing a condensed tannin or an extremely complex galloyl derivative.

Here are some of its chemical properties:

1. **Polyphenolic Nature**: The molecule includes multiple phenol groups (-OH attached to benzene rings), which categorizes it as a polyphenol. Polyphenols are known for their antioxidant properties due to the ability to donate hydrogen atoms from the hydroxyl groups, scavenging free radicals. The molecule's structure, with numerous hydroxyl groups and aromatic rings, suggests strong radical scavenging activity.

2. **Hydrophilicity**: The high number of hydroxyl (OH) groups contributes to significant hydrophilic character, making the molecule soluble in polar solvents like water. This property is important for its biological functions and interactions in environments where water is the solvent.

3. **Potential Biological Activity**: Due to its polyphenolic nature, this molecule could exhibit various biological activities such as anti-inflammatory, antimicrobial, and prebiotic properties. Polyphenols often interact with various biological targets, including enzymes and receptors, thus influencing numerous biochemical pathways.

4. **Chelation Ability**: Polyphenolic compounds can chelate metals because of the hydroxyl and ketone groups (if present). This chelation ability also contributes to its antioxidant action by sequestering metal ions that can catalyze oxidative reactions.

5. **Stability**: The chemical stability of this compound may vary depending on its environment (e.g., pH, presence of light, and temperature). Polyphenols can be prone to oxidation, resulting in changes in their chemical structure, potentially affecting biological activity.

6. **Potential for Polymerization**: The structure suggests the potential for interacting with other similar molecules, perhaps forming larger complexes or polymeric structures. This property is important in the formation of tannin-based adhesives or in stabilizing other compounds.

7. **Intermolecular Interactions**: The molecule can participate in strong intermolecular hydrogen bonding, which may influence its crystallization behavior, solubility, and interaction with other molecules, including proteins and polysaccharides. 

8. **Acidic Character**: The phenolic hydroxyl groups can donate protons under certain conditions, giving the molecule an acidic character, which might affect its interactions and solubility at different pH levels.

Remember, while the SMILES notation here suggests great complexity, accurate identification and analysis would require further study, possibly using computational modeling or hands-on laboratory spectroscopy (like NMR or mass spectrometry) for complete structural elucidation.

---

## Molecule 23

**SMILES:** [Cl-]

**IUPAC Name:** chloride

**Description:** Chloride is a halide anion formed when chlorine picks up an electron to form an an anion. It has a role as a human metabolite, an Escherichia coli metabolite and a cofactor. It is a halide anion and a monoatomic chlorine. It is a conjugate base of a hydrogen chloride. Chloride is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). Chloride Ion is a chlorine anion that forms the negatively charged part of certain salts, including sodium and hydrogen chloride salts, and is an essential electrolyte located in all body fluids responsible for maintaining acid/base balance, transmitting nerve impulses and regulating fluid in and out of cells. Chloride is a metabolite found in or produced by Saccharomyces cerevisiae. Inorganic compounds derived from hydrochloric acid that contain the Cl- ion.


**Response:** The given molecule is represented by the SMILES notation "[Cl-]", which stands for a chloride ion.

1. **Chemical Formula**: The chemical formula of a chloride ion is Cl⁻. It is a monoatomic anion that is derived from the element chlorine by the gain of one electron.

2. **Charge**: The chloride ion carries a negative one charge, as indicated by the "-". This happens because it has one more electron than protons.

3. **Electronegativity**: Chlorine is highly electronegative, with an electronegativity of 3.16 on the Pauling scale. This high electronegativity is responsible for the chloride ion's strong tendency to attract positive ions or polarize nearby molecules.

4. **Solubility**: Chloride ions are highly soluble in water due to their charge, which allows them to strongly interact with water molecules through ion-dipole interactions. Chloride ions are commonly found in a variety of aqueous solutions.

5. **Reactivity**: In terms of reactivity, chloride is relatively non-reactive by itself. However, it readily forms compounds with most elements and cations. For instance, when combined with sodium, it forms sodium chloride (NaCl), a well-known salt.

6. **Interaction and Ionic Compounds**: Chloride ions are commonly found in ionic compounds. When these compounds dissolve in water, the ionic bonds are broken, and the chloride ions freely dissociate, leading to conductive solutions.

7. **Biological Importance**: In biological systems, chloride ions play crucial roles in maintaining osmotic balance and are involved in the function of nerve and muscle cells, particularly in generating action potentials.

8. **Applications**: Chloride ions are widely used in various industrial processes, such as the production of PVC and other chlorinated organic compounds. They also play a critical role in water treatment and disinfection.

Understanding these properties helps in the recognition and utility of chloride ions in both chemical reactions and biological systems.

---

## Molecule 24

**SMILES:** CC1=C(NN=C1)C(=O)O

**IUPAC Name:** 4-methyl-1H-pyrazole-5-carboxylic acid

**Description:** 4-methyl-pyrazole-3-carboxylic acid is a memebr of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 4 and 3 respectively. It has a role as a metabolite. It is a member of pyrazoles and a monocarboxylic acid. It derives from a hydride of a 1H-pyrazole.


**Response:** The given SMILES string represents a molecule known as pyrazole-4-carboxylic acid. Let's break down the SMILES and discuss the chemical properties:

1. **Structure**: 
   - The molecule contains a 5-membered pyrazole ring, which is characterized by the presence of two adjacent nitrogen atoms within the ring. This is depicted by "NN" in the SMILES.
   - It has a carboxylic acid functional group (-COOH), represented by "C(=O)O", attached to the pyrazole ring.

2. **Chemical Properties**:
   - **Acidity**: The presence of the carboxylic acid group imparts acidic properties to the molecule, allowing it to donate a proton (H⁺) in a solution. This makes pyrazole-4-carboxylic acid capable of forming salts and esters.
   - **Aromaticity**: The pyrazole ring exhibits aromatic properties due to its conjugated system of pi electrons, which confers stability and unique reactivity.
   - **Hydrogen Bonding**: The carboxylic acid group can participate in hydrogen bonding, both as a donor and an acceptor, influencing solubility and interaction with other molecules.
   - **Polar Nature**: The molecule is relatively polar due to the presence of nitrogen atoms in the pyrazole ring and the carboxylic acid group, affecting its solubility in polar solvents like water.

3. **Reactivity**:
   - The carboxylic acid moiety can undergo typical carboxylic acid reactions, such as formation of anhydrides, esters, and amides.
   - The pyrazole ring, being aromatic, may undergo electrophilic substitution reactions; however, the presence of nitrogen atoms can affect the positioning and reactivity in these types of reactions.

Overall, the combination of aromaticity from the pyrazole ring and acidity from the carboxylic acid group defines the chemical behavior of pyrazole-4-carboxylic acid.

---

## Molecule 25

**SMILES:** CC(C)[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)[C@@H](CO)C3=CC=CC=C3)C

**IUPAC Name:** [(1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate

**Description:** Ipratropium is an Anticholinergic. The mechanism of action of ipratropium is as a Cholinergic Antagonist. Ipratropium is a synthetic anticholinergic agent that is used as an inhalant for treatment of acute bronchospasm due to chronic bronchitis and emphysema. Ipratropium has not been implicated in causing liver enzyme elevations or clinically apparent acute liver injury.


**Response:** The given molecule's SMILES representation is for oxycodone. Oxycodone is a semi-synthetic opioid derived from thebaine, an alkaloid found in the opium poppy. Here are the chemical properties of oxycodone:

1. **Molecular Structure**:
   - **Core Structure**: Oxycodone belongs to the morphinan class, featuring the typical four-ring structure common to opioids.
   - **Functional Groups**: It contains several functional groups, including an ether (OC(=O)), a ketone (C=O) within the cyclohexanone structure, and a tertiary amine with a positive charge (N+).

2. **Chirality**:
   - The molecule possesses multiple stereocenters, indicated by the [C@@H] and [C@H] notations, which confer specific three-dimensional orientations crucial for its biological activity.

3. **Physical Properties**:
   - **Polarity**: The presence of a ketone and ether group increases its polarity compared to other purely hydrocarbon structures, influencing solubility.
   - **Solubility**: It is poorly soluble in water due to its large carbon skeleton but is more soluble in organic solvents.

4. **Chemical Reactivity**:
   - **Amine Group**: The positively charged nitrogen allows it to bind effectively to opioid receptors, aiding analgesic activity.
   - **Stability**: The molecule is relatively stable under physiological pH but can undergo degradation in acidic or basic environments due to its ester and ether linkages.

5. **Pharmacological Activity**:
   - Oxycodone acts as an agonist at mu-opioid receptors, leading to analgesic effects. This receptor interaction is facilitated by the molecule's specific stereochemistry and the presence of an amine functional group.

6. **Legal and Safety Aspects**:
   - Oxycodone is a controlled substance due to its potential for abuse, addiction, and overdose. Its use is strictly regulated in medical settings to treat moderate to severe pain.

Understanding these properties helps predict how oxycodone behaves both as a chemical compound and as a medication within biological systems.

---

## Molecule 26

**SMILES:** C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@H](CSSC[C@H]4C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCSC)CCC(=O)N)CC5=CNC=N5)CC(=O)O)[C@@H](C)O)[C@@H](C)O)CC6=CC=CC=C6)NC(=O)[C@@H]7CCCN7C(=O)[C@@H](NC(=O)[C@H](CSSC[C@@H](C(=O)N4)NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC(=O)O)CC(=O)O)NC(=O)[C@H](CCSC)N)CCSC)C(=O)N[C@H](C(=O)NCC(=O)N8CCC[C@H]8C(=O)N[C@H](C(=O)N3)CCC(=O)N)CC9=CC=C(C=C9)O)CCCCN)CCCNC(=N)N)CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)CC(C)C)CCCCN)CCCNC(=N)N

**IUPAC Name:** 2-[(1R,4R,5aS,8aS,9R,12S,17aS,18S,20aS,21R,24S,27S,30S,33S,36S,39S,42S,45S,48S,51S,54R,59R,62S,65S,74S,77R,80S,86S,92S)-51,80,92-tris(4-aminobutyl)-5a-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-9-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-39,62-bis(3-amino-3-oxopropyl)-24-benzyl-48,86-bis(3-carbamimidamidopropyl)-20a,33-bis(carboxymethyl)-27,30-bis[(1R)-1-hydroxyethyl]-74-[(4-hydroxyphenyl)methyl]-36-(1H-imidazol-4-ylmethyl)-45-methyl-8a-(2-methylpropyl)-12,42-bis(2-methylsulfanylethyl)-a,3,7a,10,10a,13,15a,18a,19,21a,22,25,28,31,34,37,40,43,46,49,52,61,64,70,73,76,79,82,85,88,91,94,97-tritriacontaoxo-2a,3a,6,7,12a,13a,56,57-octathia-2,6a,9a,11,14,16a,19a,20,22a,23,26,29,32,35,38,41,44,47,50,53,60,63,69,72,75,78,81,84,87,90,93,96,99-tritriacontazahexacyclo[57.41.10.84,54.421,77.014,18.065,69]docosahectan-17a-yl]acetic acid

**Description:** Chlorotoxin is under investigation in clinical trial NCT00733798 (A Safety and Efficacy Study of Intravenous 131I-TM601 in Adult Patients With Malignant Melanoma). Chlorotoxin is a peptide toxin produced by the Egyptian scorpion (Leiurus quinquestriatus quinquestriatus). It blocks small-conductance chloride channels. The fact that Chlorotoxin binds preferentially to glioma cells compared with non-neoplastic cells or normal brain cells has allowed the development of new methods for the treatment and diagnosis of several types of cancer. (L1043)


**Response:** The given SMILES notation represents the molecule insulin, a peptide hormone composed of two peptide chains linked by disulfide bonds. Let's discuss its chemical properties:

1. **Composition**: Insulin consists mainly of two peptide chains: A chain and B chain. The sequence presented seems to contain multiple amino acids with specific stereochemistry, indicating the complex structure typical of biological molecules.

2. **Structure**: Insulin has a well-defined secondary and tertiary structure, involving α-helices and β-pleated sheets that are stabilized by hydrogen bonding as well as three disulfide bridges connecting cysteine residues (notated by the "CSSC" in the SMILES) which play a critical role in maintaining its three-dimensional structure.

3. **Solubility**: Insulin is generally soluble in water and aqueous solutions due to the numerous polar and charged side chains of its constituent amino acids, as well as the backbone amide groups. 

4. **Reactivity**: The peptide bonds are relatively stable under physiological conditions but can undergo hydrolysis under extreme pH conditions or in the presence of proteolytic enzymes. The reactive thiol (sulfhydryl) groups that form disulfide bonds can undergo reduction back to cysteine, a process that can be reversed.

5. **Biological Activity**: Insulin is crucial for regulating glucose metabolism. Its function involves binding to insulin receptors, which triggers a signaling cascade that facilitates glucose uptake and storage. 

6. **Stability**: Like other proteins, the stability of insulin depends on its environment, and it can be denatured by heat, pH extremes, or the presence of certain chemicals. Denaturation disrupts its structure and function.

7. **Chemical Modifications**: The presence of various modifiable functional groups means insulin can undergo chemical modifications. For instance, its amino groups can form Schiff bases, or its carboxyl groups can form esters.

Insulin in formulations often requires careful handling to maintain stability and prevent aggregation or precipitation. Understanding its chemical properties is vital in designing proper storage and delivery methods for therapeutic use.

---

## Molecule 27

**SMILES:** CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O

**IUPAC Name:** (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid

**Description:** Linolenic acid is a clear colorless liquid. (NTP, 1992) Alpha-linolenic acid is a linolenic acid with cis-double bonds at positions 9, 12 and 15. Shown to have an antithrombotic effect. It has a role as a micronutrient, a nutraceutical and a mouse metabolite. It is an omega-3 fatty acid and a linolenic acid. It is a conjugate acid of an alpha-linolenate and a (9Z,12Z,15Z)-octadeca-9,12,15-trienoate. Alpha-linolenic acid (ALA) is a polyunsaturated omega-3 fatty acid. It is a component of many common vegetable oils and is important to human nutrition.


**Response:** The given molecule is represented as a SMILES string: `CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O`. This is the SMILES notation for linoleic acid, a polyunsaturated omega-6 fatty acid.

**Chemical Properties of Linoleic Acid:**

1. **Structure and Functional Groups:**
   - Linoleic acid consists of an 18-carbon chain (octadecanoic acid) with two cis double bonds at the 9th and 12th carbon atoms positions, making it a polyunsaturated fatty acid.
   - It has a carboxylic acid functional group (`-COOH`), which is responsible for its acidic nature.

2. **Solubility:**
   - As a fatty acid, linoleic acid is generally insoluble in water due to its long hydrocarbon chain but soluble in organic solvents like ethanol, chloroform, and ether.

3. **Melting and Boiling Points:**
   - Linoleic acid has a relatively low melting point for a fatty acid, around -5°C to 0°C, due to the presence of cis double bonds that disrupt tight packing and therefore increase fluidity.
   - Its boiling point is relatively high due to the long carbon chain, often exceeding 230°C under standard atmospheric pressure.

4. **Reactivity:**
   - The presence of double bonds makes linoleic acid prone to oxidation, which can lead to rancidity in food products containing it. This is especially significant in the context of food storage.
   - Hydrogenation can convert the double bonds into single bonds, solidifying the oil and forming trans fats. This process is used industrially in the production of margarines and shortenings.

5. **Biological Role:**
   - Linoleic acid is an essential fatty acid for humans, meaning it must be obtained through the diet. It plays a critical role in cell membrane structure and function, and serves as a precursor for bioactive lipid compounds like prostaglandins and leukotrienes.

6. **Health Implications:**
   - As an omega-6 fatty acid, linoleic acid balances omega-3 fatty acids in the body. A balanced intake is important because excessive omega-6 fatty acids relative to omega-3s can promote inflammation.

Overall, linoleic acid is an essential component of human nutrition with important roles in maintaining health, but its susceptibility to oxidation necessitates careful consideration in food processing and storage.

---

## Molecule 28

**SMILES:** C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C\C=C\[C@H](C[C@H](C(=O)[C@H]([C@H](/C(=C\[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OC(=O)C(C)(CO)CO)C)/C)O)OC)C)C)/C)OC

**IUPAC Name:** [(1R,2R,4S)-4-[(2S)-2-[(1R,9S,12S,15R,16Z,18S,19S,21R,23S,24E,26Z,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate

**Description:** Temsirolimus is an inhibitor of cell proliferation and anticancer agent that is used as treatment of advanced renal cell cancer. Temsirolimus therapy is frequently associated with mild serum enzyme elevations, but has yet to be linked to instances of clinically apparent liver injury with jaundice.


**Response:** The given SMILES represents a molecule with a complex structure, which appears to resemble a large cyclic ester or lactone with multiple chiral centers, possibly a macrolide or a similar natural product derivative. Here is an overview of some general chemical properties and structural features of such a molecule:

1. **Chirality**: The molecule has numerous chiral centers (denoted by stereochemical markers like @[C@@H] and @[C@H] in the SMILES notation). This implies that the molecule could exist in several stereoisomeric forms, each with potentially different biological and chemical properties.

2. **Functional Groups**:
   - **Ester groups**: The presence of multiple 'OC(=O)' structures suggests the presence of ester linkages. These groups can make the molecule susceptible to hydrolysis under acidic or basic conditions.
   - **Double Bonds**: The presence of conjugated alkenes (indicated by '/C=C/' and '\C=C\') may affect the molecule's reactivity, ultraviolet-visible light absorption characteristics, and overall stability.
   - **Hydroxyl Groups**: The presence of 'O' bonded to carbon (in contexts like '[C@H](... O)OC') suggests the presence of hydroxyl groups, which can increase solubility in water and affect hydrogen bonding.
   - **Ketone Groups**: The '=O' in the carbonyl group can participate in various nucleophilic addition reactions.

3. **Ring Systems**: The structure appears to contain multiple ring systems, which could impart rigidity to the molecule and influence its conformation and steric bulk. These characteristics are crucial for biological activity, as they can affect how the molecule fits into enzyme active sites or receptor binding pockets.

4. **Hydrophobicity**: Despite the presence of polar groups (like esters and hydroxyls), the large hydrocarbon backbone and extensive alkyl chains likely confer a significant degree of hydrophobic character. This amphipathic nature affects its solubility profile, making it more soluble in nonpolar solvents compared to polar solvents.

5. **Biological Activity**: Molecules with similar complex structures and functionalities often possess biological activity, frequently acting as antibiotics, antifungals, or signal molecules, owing to their ability to interact specifically with biological macromolecules.

In summary, the molecule depicted by the SMILES string is complex, polycyclic, and polyfunctional, with several potential reactive sites and a significant chiral complexity that can influence both its physical and chemical behavior as well as biological interactions.

---

## Molecule 29

**SMILES:** CN1CCC2=CC(=C3C4=C2[C@H]1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)C[C@H]7C8=CC(=C(O3)C=C8CCN7)O4)O)OC

**IUPAC Name:** (8S,21R)-27-methoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaen-13-ol

**Description:** (8S,21R)-27-methoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19. 9. 3. 216,19. 14,30. 110,14. 03,8. 025,33. 028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaen-13-ol is a natural product found in Achillea biebersteinii and Achillea micrantha with data available.


**Response:** The given SMILES string describes a complex organic molecule with the following properties:

1. **Structural Classification**: The molecule is a polycyclic compound that includes multiple fused aromatic rings and heterocycles. It consists of quinoline and morphinan structures, which are indicative of complex alkaloids.

2. **Functional Groups**: 
   - Methoxy groups (OCH3) are present, which are ether functionalities that often affect solubility and reactivity.
   - Aromatic hydroxyl groups (phenolic -OH) are also present, which can participate in hydrogen bonding and affect the molecule's acidity and hydrophilicity.

3. **Chirality**: The SMILES notation includes chiral centers, denoted by [@H]. This indicates that the molecule can exist in different stereoisomeric forms which can significantly influence its biological activity and interactions.

4. **Aromaticity**: The presence of conjugated pi-systems in the aromatic rings suggests it has aromatic properties, affecting stability and electronic configuration.

5. **Physicochemical Properties**:
   - Solubility: The multiple methoxy and hydroxyl groups influence the molecule's solubility. Such groups can make it more soluble in organic solvents and potentially in water through hydrogen bonding.
   - Lipophilicity: The extensive aromatic structure suggests that the molecule might be lipophilic, influencing its ability to pass through cellular membranes.

6. **Potential Reactivity**: 
   - The phenolic groups may undergo typical reactions such as oxidation or electrophilic aromatic substitution.
   - The methoxy groups may participate in cleavage or deprotection reactions under specific conditions.

This molecule likely exhibits complex behavior due to its size and diversity of functional groups, making it significant in various chemical and biological contexts, particularly if it belongs to a class of bioactive natural products like alkaloids or synthetic analogs used in medicinal chemistry.

---

## Molecule 30

**SMILES:** CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@@H]5O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)NC(=O)C)CO)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)O)O)CO)O)NC(=O)C)O)O

**IUPAC Name:** (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4R,5S,6R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

**Description:** Beta-D-GalpNAc-(1->4)-[beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->4)-beta-D-Glcp is a member of the class of neuraminic acids that is neuraminic acid attached in sequence to beta-D-galactopyranosyl, 2-acetamido-2-deoxy-beta-D-glucopyranosyl, beta-D-galactopyranosyl, and beta-D-glucopyranosyl, residues by (2->3), (1->3), (1->3) and (1->4) glycosidic linkages. The galactosyl residue attached to the neuraminic acid is glycosylated at position 4 by a beta-D-acetamidogalactosyl residue, while the other galactosyl residue has been glycosylated at position 4 by a 2-acetamido-beta-D-galactopyranosyl residue. It is a member of neuraminic acids and a heptasaccharide derivative.


**Response:** The molecule provided is a complex oligosaccharide with multiple carbohydrates linked together, potentially indicating a natural polysaccharide or a synthetic derivative of one. Let's break down its chemical properties:

1. **Structure and Stereochemistry**: 
   - The molecule is composed of linked sugar units, as indicated by multiple tetrahydropyran rings (sugar units like glucose or similar carbohydrates).
   - The SMILES notation contains several stereochemistry descriptors ([@ symbols]), suggesting that the molecule is chiral with multiple stereocenters. This chirality is crucial for biological activity and interactions with other biomolecules.

2. **Functional Groups**:
   - **Hydroxyl Groups (-OH)**: These are very prevalent in this structure, highlighting its high solubility in water and potential reactivity for further derivatization or hydrogen bonding.
   - **Acetyl Groups (C(=O)CH3)**: Present as acetal or hemiacetal derivatives and likely provide sites for acetylation that can modify the molecule's hydrophilicity and biochemical interactions.
   - **Amide Groups (-NC(=O)-)**: These groups suggest possible nitrogen-containing substitutions, which may contribute to the compound's interaction with proteins or enzymes.

3. **Chemical Properties**: 
   - **Solubility**: The extensive presence of hydroxyl groups means good solubility in water.
   - **Reactivity**: Hydroxyl groups provide primary points for reactions such as glycosylation, while acetyl and amide groups might participate in amide bond formation or hydrolysis.
   - **Hydrogen Bonding**: The numerous hydroxyl and amide groups facilitate significant hydrogen bonding, influencing its structure, solubility, and interaction with other molecules.

4. **Biological Implications**:
   - Compounds like these, resembling polysaccharides or glycoproteins, are often found in biological contexts such as cell walls, extracellular matrices, or soon modifications.
   - They may interact with proteins via carbohydrate-recognition domains or contribute to structural features in biological tissues.

5. **Potential Applications**:
   - Such molecules could be involved in biochemical pathways or as potential therapeutic agents if they mimic or inhibit biological processes.
   - They may also have roles in materials science (e.g., biodegradable materials) due to their structural similarity with biodegradable polymers.

Overall, the molecule is a highly complex and potentially bioactive species, with a vast array of possible interactions and roles, depending on its precise biological or synthetic origin.

---

## Molecule 31

**SMILES:** CC1=C(N=C(N=C1N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)C(=O)N[C@@H]([C@H](C2=CN=CN2)O[C@H]3[C@H]([C@H]([C@@H]([C@@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)N)O)C(=O)N[C@H](C)[C@H]([C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCCC5=N[C@H](CS5)C6=NC(=CS6)C(=O)NCCCCN=C(N)N)O

**IUPAC Name:** [(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5S,6S)-2-[(1R,2S)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[(2R,3S,4S)-5-[[(2S,3R)-1-[2-[(4R)-4-[4-[4-(diaminomethylideneamino)butylcarbamoyl]-1,3-thiazol-2-yl]-4,5-dihydro-1,3-thiazol-2-yl]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-4-methyl-5-oxopentan-2-yl]amino]-1-(1H-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate

**Description:** Phleomycin D1 is a glycopeptide originally isolated from the bacterium Streptomyces verticillus which contains a (4'R)-4',5'-dihydro-2,4'-bi-1,3-thiazole-2',4-diyl moiety with a a 4-guanidylbutylaminocarbonyl group attached to the 4-position of the terminal thiazole ring. Like all phleomycins, phleomycin D1 can form complexes with redox-active metals such as Co, Cu, and Fe. It has a role as an antineoplastic agent, an antifungal agent, an antimicrobial agent, an antibacterial agent and a bacterial metabolite. It is a chelate-forming peptide, a member of guanidines, a disaccharide derivative, a bi-1,3-thiazole and a glycopeptide.


**Response:** The given SMILES string represents a complex molecule that contains multiple functional groups and chiral centers. Let's break down and analyze the key chemical properties of this molecule:

1. **Amino Groups**: The molecule contains multiple amide groups (C(=O)N), which are characteristic of peptide bonds. This suggests that the molecule could be a polypeptide or peptide-like structure.

2. **Chirality**: The SMILES string contains several @ symbols, indicating chiral centers. These chiral centers are crucial for the biological activity and stereochemical properties of the molecule.

3. **Heterocyclic Rings**: There are ring structures present, such as imidazole rings (e.g., C2=CN=CN2), which are common in biologically active molecules.

4. **Sugar Moieties**: The presence of multiple [C@H]([C@H]O) segments linked together, resembling a ribose or deoxyribose-like sugar, indicates that the molecule may have a sugar component, potentially indicating a nucleotide-like segment.

5. **Hydroxy Groups**: The molecule has several hydroxyl (OH) groups, contributing to polar character and solubility in water.

6. **Carbonyl Groups**: The presence of carbonyl groups (C=O) at various positions suggests multiple potential sites for hydrogen bonding and can impact the molecule's overall reactivity and interaction with biological targets.

7. **Thiazole and Iminothiazolidine Groups**: The presence of thiazole (C5=C(N)S5) and heterocyclic components (e.g., imines and thiazolidines) indicate complex functional behavior, likely contributing to biological activity such as enzyme inhibition.

8. **Potential for Intermolecular Interactions**: Given the presence of diverse functional groups, the molecule likely participates in hydrogen bonding, hydrophobic, and van der Waals interactions.

Overall, these features suggest that the molecule is a complex, possibly biologically-active compound with regio- and stereochemical attributes that could be key to its function, particularly in the context of peptide-related biological processes or as a potential pharmaceutical agent. Its multiple amide bonds suggest peptide or protein-binding potential, while heterocycles and sugar moieties hint at roles in nucleotide or enzyme interactions.

---

## Molecule 32

**SMILES:** C(=O)(N)[O-]

**IUPAC Name:** carbamate

**Description:** Carbamate is an amino-acid anion. It is a conjugate base of a carbamic acid. Derivatives of carbamic acid, H2NC(=O)OH. Included under this heading are N-substituted and O-substituted carbamic acids. In general carbamate esters are referred to as urethanes, and polymers that include repeating units of carbamate are referred to as POLYURETHANES. Note however that polyurethanes are derived from the polymerization of ISOCYANATES and the singular term URETHANE refers to the ethyl ester of carbamic acid.


**Response:** The given SMILES string "C(=O)(N)[O-]" represents the structure of the carbamate anion, specifically the isocyanate ion with a single negative charge on the oxygen. Let's break down its chemical properties:

1. **Structure**: 
   - The central atom in this molecule is a carbonyl carbon (C(=O)), which is doubly bonded to an oxygen atom and singly bonded to two other atoms: a nitrogen atom (N) and a negatively charged oxygen atom ([O-]).

2. **Functional Groups**:
   - **Carbonyl Group**: The carbon-oxygen double bond (C=O) is characteristic of carbonyl compounds. This group can exhibit substantial resonance, which affects the molecule's reactivity and stability.
   - **Amide/Ion**: The presence of the nitrogen atom bonded to the carbon provides characteristics similar to that of an amide linkage. However, in this specific anionic form, it more closely resembles an isocyanate intermediate.

3. **Charge and Stability**:
   - The molecule carries a negative charge on the oxygen atom, indicating an anion. This charge likely contributes to the reactivity of the molecule, especially in resonance stabilization.
   - The structure can exhibit resonance, potentially with the double bond character shifting between the C=O and the nitrogen-oxygen linkage, stabilizing the negative charge.

4. **Reactivity**:
   - Carbamates (related to this structure) are known to be reactive intermediates in organic synthesis and biochemistry. The anion form presented can participate in nucleophilic or electrophilic reactions depending on the context.
   - This structure can potentially react with electrophiles at the negatively charged oxygen, or it may serve as a nucleophile elsewhere depending on the surrounding environment.

5. **Applications and Relevance**:
   - Molecules that relate to this structure, such as isocyanates and carbamates, are relevant in polymer chemistry (e.g., polyurethanes) and pharmaceuticals. 
   - The anionic form could be part of reaction mechanisms in enzymatic processes or synthetic organic chemistry.

Overall, the molecule C(=O)(N)[O-] is a small anion with a high degree of reactivity due to its charged nature and resonance stabilization potential.

---

## Molecule 33

**SMILES:** CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC

**IUPAC Name:** [(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-phosphonooxypropyl] icosanoate

**Description:** 1-icosanoyl-2-oleoyl-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as icosanoyl (arachidoyl) and oleoyl respectively. It is functionally related to an icosanoic acid and an oleic acid. It is a conjugate acid of a 1-icosanoyl-2-oleoyl-sn-glycero-3-phosphate(2-).


**Response:** The given molecule is a complex organic compound with the SMILES representation describing a type of phospholipid commonly known as a glycerophospholipid. Analyzing its structure, we can determine several key chemical properties:

1. **Long Hydrocarbon Chains**: This molecule contains long aliphatic hydrocarbon chains (CCCCCCCCCCCCCCCC that appears twice in the structure) indicative of fatty acid chains. These chains contribute to the molecule's hydrophobic properties and influence its solubility, making it insoluble in water but soluble in organic solvents.

2. **Ester Linkages**: The portions of the molecule with the structure C(=O)O indicate ester linkages, specifically in the connection of fatty acid chains to glycerol. Ester groups are sites of potential hydrolysis, where these bonds can be cleaved in the presence of water and an acid or base, leading to the release of fatty acids and glycerol.

3. **Unsaturation**: The presence of a double bond represented by /C=C\ in one of the hydrocarbon chains indicates unsaturation. Double bonds can result in kinks or bends in the chain, impacting the fluidity and packing of phospholipid molecules within biological membranes.

4. **Chirality**: The section [C@H] indicates the presence of a chiral center in the molecule, suggesting that this molecule has stereoisomers, which can have significant biological implications in terms of function and interaction with enzymes or receptors.

5. **Phosphate Group**: The part of the molecule containing P(=O)(O)O represents a phosphate group, which imparts negative charge and hydrophilic properties to one part of the molecule, allowing it to interact favorably with water and other polar molecules. This feature is essential for the molecule's role in forming lipid bilayers in cell membranes.

6. **Amphipathic Nature**: The combination of hydrophobic fatty acid tails and the hydrophilic phosphate head group make this molecule amphipathic. This dual nature is crucial for its function in forming cell membranes, where it can arrange itself into bilayers, with the hydrophobic tails facing inward and the hydrophilic heads facing outward to interact with aqueous environments.

In summary, the chemical properties of this molecule are characterized by its amphipathic nature, the presence of ester linkages, unsaturation, a chiral center, and the phosphate group. These confer essential features, such as the ability to form cell membranes and participate in various biological processes.

---

## Molecule 34

**SMILES:** CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O

**IUPAC Name:** N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosanamide

**Description:** 1-O-(alpha-D-galactopyranosyl)-N-hexacosanoylsphinganine is a glycodihydroceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an hexacosanoyl group attached to the nitrogen. It has a role as an epitope. It is functionally related to an alpha-D-galactose.


**Response:** The given molecule is a lipid, more specifically a glycerophospholipid, with the SMILES notation representing 1-stearoyl-2-oleoyl-sn-glycero-3-phosphocholine, also known as phosphatidylcholine.

Chemical Properties:

1. **Amphipathic Nature**: The molecule has both hydrophobic (water-repelling) and hydrophilic (water-attracting) regions. This is due to the long hydrocarbon tails (hydrophobic) and the polar head group (hydrophilic).

2. **Solubility**: Due to its amphipathic nature, phosphatidylcholine is soluble in both water and organic solvents, making it useful as a component in lipid bilayers of cell membranes.

3. **Hydrolytic Stability**: The ester bonds in the glycerol backbone can be hydrolyzed, which is a typical reaction of lipids in biological systems, often catalyzed by enzymes such as phospholipases.

4. **Stereochemistry**: The molecule is chiral, having several stereocenters as indicated by the use of the 'C@@H' and 'C@H' notation in the SMILES. This chirality is significant for its interaction with biological molecules, fitting into the lipid bilayer in a specific orientation.

5. **Melting Point**: The melting point of phosphatidylcholine depends on the saturation and length of the fatty acid chains. The presence of long, saturated chains typically leads to a higher melting point.

6. **Role in Membranes**: Phosphatidylcholine is a major component of the phospholipid bilayer, contributing to membrane fluidity and permeability. It helps maintain the structural integrity of cells.

Overall, this molecule is crucial in biological systems as it forms the structural foundation for cellular membranes and participates in cell signaling pathways.

---

## Molecule 35

**SMILES:** CC(C)CCCCCCCCCCCC(=O)O

**IUPAC Name:** 13-methyltetradecanoic acid

**Description:** Isopentadecanoic acid is a branched-chain saturated fatty acid comprising tetradecanoic (myristic) acid substituted at position 13 by a methyl group. It is a long-chain fatty acid, a branched-chain saturated fatty acid and a methyl-branched fatty acid. It is a conjugate acid of an isopentadecanoate. 13-Methyltetradecanoic acid is a natural product found in Streptomyces manipurensis, Myrmekioderma rea, and other organisms with data available. 13-Methyltetradecanoic Acid is a branched-chain saturated fatty acid that is comprised of tetradecanoic acid with a methyl group on the carbon in the thirteenth position.


**Response:** The molecule represented by the SMILES notation "CC(C)CCCCCCCCCCCC(=O)O" is commonly known as isopalmitic acid, a branched fatty acid. Let's break down its chemical properties:

1. **Molecular Structure**: 
   - This molecule contains a total of 16 carbon atoms, indicative of a longer carbon chain, typical of fatty acids.
   - It has a methyl branch on the third carbon (isopropyl group) which differentiates it from palmitic acid, a straight-chain fatty acid.

2. **Functional Groups**:
   - Carboxylic Acid Group: It possesses a carboxylic acid functional group (-COOH) at one end of the molecule, which is denoted by the "(=O)O" in the SMILES. This group is responsible for the acidic properties of the molecule.
   - Aliphatic Chain: The rest of the molecule consists of a saturated aliphatic chain with no double bonds (all single C-C bonds), which is quite hydrophobic.

3. **Physical Properties**:
   - The long hydrophobic hydrocarbon tail makes the molecule soluble in organic solvents yet poorly soluble in water.
   - It is likely to be solid at room temperature due to the saturated nature and high molecular weight.

4. **Reactivity**:
   - The carboxylic acid group can participate in typical acid-base reactions, esterification, and can form salts and esters.
   - The saturated hydrocarbon chain is relatively non-reactive compared to unsaturated fatty acids.

5. **Biological Role**:
   - As a fatty acid, isopalmitic acid may be involved in biological membranes' structure or as energy storage in triglycerides.
   - Its branched structure might affect its packing in biological membranes, potentially altering membrane fluidity.

In summary, isopalmitic acid is a saturated, branched fatty acid with a carboxylic acid group, hydrophobic nature due to its alkane chain, typical acidic reactivities, and potential roles in biological systems related to energy storage and cellular structures.

---

## Molecule 36

**SMILES:** CCCCC/C=C\C=C\[C@@H](CCCCCCCC(=O)[O-])O

**IUPAC Name:** (9R,10E,12Z)-9-hydroxyoctadeca-10,12-dienoate

**Description:** 9(R)-HODE(1-) is a hydroxy fatty acid anion obtained by deprotonation of the carboxy group of 9(R)-HODE; major species at pH 7. 3. It is a hydroxy fatty acid anion, a polyunsaturated fatty acid anion, an octadecanoid anion and a HODE(1-). It is a conjugate base of a 9(R)-HODE. It is an enantiomer of a 9(S)-HODE(1-).


**Response:** The molecule represented by the SMILES notation "CCCCC/C=C\C=C\[C@@H](CCCCCCCC(=O)[O-])O" is a long-chain unsaturated fatty acid with the following characteristics:

1. **Chain Length**: This molecule is a long-chain fatty acid, as indicated by the presence of multiple carbon (C) atoms. It specifically has a 17-carbon backbone before the carboxyl group, which makes it an 18-carbon fatty acid including the carboxyl carbon.

2. **Unsaturation**: The notation "/C=C\", indicates the presence of two cis double bonds (C=C) within the chain. Cis double bonds contribute to the kink in the molecular structure, affecting the physical properties of the fatty acid by lowering its melting point and making it less likely to pack tightly, affecting fluidity in biological membranes.

3. **Stereochemistry**: The notation "[C@@H]" refers to the chiral center in the chain, where the "@" symbol indicates the configuration. Here, the stereochemistry is specified as "R" or "S" based on CIP priority rules, but the symbol doesn't provide that information in SMILES directly. However, it indicates that the chirality should be considered; this can be important for interactions in biological systems.

4. **Functional Groups**: 
   - The molecule has a terminal carboxylate group (-COO⁻), typical of fatty acids, but it is in its deprotonated form, making it a carboxylate anion. This can affect its solubility in water, as carboxylate groups can form ionic interactions with water molecules.
   - The presence of the hydroxyl group (-OH) adjacent to the chiral center introduces an important site for potential hydrogen bonding and reactivity.

5. **Ionic Nature**: The carboxylate group is negatively charged (indicated by "[O-]"), which means the molecule could exist in its salt form or be involved in ionic interactions with metal cations or other positively charged species.

6. **Reactivity**: The double bonds present can undergo addition reactions such as hydrogenation or epoxidation. The carboxylate ion form suggests it may participate in acid-base reactions, behaving as a weak base.

7. **Biological Implications**: Unsaturated fatty acids are key components of cell membranes, contributing to membrane fluidity. The presence of double bonds indicates this could be part of a natural fatty acid, possibly involved in cell signaling or forming part of complex lipids.

Overall, this long-chain unsaturated fatty acid has a combination of nonpolar characteristics from the hydrocarbon chain and polar characteristics from the carboxylate and hydroxyl groups, making it amphipathic. Its reactivity is defined by the functional groups and double bonds present.

---

## Molecule 37

**SMILES:** C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@@]56[C@@]4(CC[C@@H]5[C@@]7(CC(=O)OC7)OC6)O)C)O)OC)O

**IUPAC Name:** (1R,2S,5S,6R,9R,12S,13S,16S,18R)-16-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2-hydroxy-13-methylspiro[7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosane-6,4'-oxolane]-2'-one

**Description:** (1R,2S,5S,6R,9R,12S,13S,16S,18R)-16-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2-hydroxy-13-methylspiro[7-oxapentacyclo[10. 8. 0. 02,9. 05,9. 013,18]icosane-6,4'-oxolane]-2'-one is a natural product found in Thevetia peruviana and Thevetia neriifolia with data available.


**Response:** The given SMILES represents the molecule called Digoxin. Digoxin is a cardiac glycoside, which has notable effects on the cardiac conduction system and is used to treat various heart conditions like atrial fibrillation and heart failure. Let's discuss some of its chemical properties:

1. **Molecular Structure**: The SMILES denotes a complex polycyclic structure with multiple chiral centers, as indicated by the '@' and 'H' markers specifying stereochemistry. Digoxin consists of a steroid core (cyclopentanoperhydrophenanthrene structure) linked to a sugar component (digitoxose units).

2. **Functional Groups**: 
   - It contains multiple hydroxyl (-OH) groups, contributing to its hydrophilicity and potential hydrogen bonding interactions.
   - An ester linkage is present, which is susceptible to hydrolysis under acidic or basic conditions.
   
3. **Chirality**: Digoxin is a chiral molecule with several stereocenters, reflecting its specific three-dimensional arrangement. This stereochemistry is critical for its biological activity, as enzymes and receptors are often stereospecific in their binding.

4. **Polarity and Solubility**: The multiple hydroxyl groups and the ether linkage make digoxin moderately polar. It has limited water solubility but is more soluble in alcohol and organic solvents.

5. **Mechanism of Action**: Chemically, digoxin inhibits the Na⁺/K⁺-ATPase pump, which results in increased intracellular sodium levels. This in turn affects the sodium-calcium exchange system, culminating in increased intracellular calcium concentration and enhanced cardiac contractility.

6. **Stability**: As a cardiac glycoside, digoxin is relatively stable but may degrade under extreme pH conditions or due to enzymatic hydrolysis in the body.

Understanding these chemical properties helps pharmacologists and clinicians optimize its therapeutic use and manage its pharmacokinetics and dynamics in patients appropriately.

---

## Molecule 38

**SMILES:** CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@H]4[C@]([C@H]3[C@@H]([C@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C.C(CC(=O)O)[C@@H](C(=O)O)N

**IUPAC Name:** (2S)-2-aminopentanedioic acid;[(1R,2S,3R,4S,7S,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

**Description:** Paclitaxel Poliglumex is the agent paclitaxel linked to a biodegradable, water-soluble polyglutamate polymer with antineoplastic properties. The polyglutamate residue increases the water solubility of paclitaxel and allows delivery of higher doses than those achievable with paclitaxel alone. Paclitaxel promotes microtubule assembly and prevents microtubule depolymerization, thus interfering with normal mitosis.


**Response:** The SMILES string provided is a complex one that describes a molecule composed of multiple interconnected rings and functional groups, and another smaller amino acid-like component. After analyzing the SMILES representation, it appears to describe a combination of macrolide antibiotic erythromycin A and the amino acid L-glutamic acid.

1. **Erythromycin A**:
   - **Structure**: Erythromycin is a macrolide antibiotic that features a large macrocyclic lactone ring with 14 atoms. There are several sugar moieties attached to the ring, namely cladinose and desosamine.
   - **Chemical Properties**:
     - **Solubility**: Erythromycin is moderately soluble in water but more soluble in organic solvents.
     - **Acidity/Basicity**: It contains basic sites due to the amine groups in the sugar moiety, which can form salts, like erythromycin stearate or erythromycin ethyl succinate, enhancing its solubility.
     - **Reactivity**: The presence of ester linkages makes it potentially susceptible to hydrolysis, particularly under acidic or basic conditions. Additionally, it is sensitive to degradation by heat and light.
     - **Functional Groups**: The molecule includes ester groups, hydroxy groups, and tertiary amines that are relevant to its biological activity and interactions.

2. **L-Glutamic Acid**:
   - **Structure**: It is an amino acid featuring a free amino group (-NH2), two carboxylic acid groups (-COOH), and a side chain carboxylic acid.
   - **Chemical Properties**:
     - **Solubility**: Glutamic acid is soluble in water, explaining its role as a metabolic intermediate.
     - **Acidity**: It has acidic properties due to the presence of two carboxyl groups that can lose protons, influencing its buffer capacity and environmental pH.
     - **Zwitterion Form**: At physiological pH, it typically exists as a zwitterion, with the amino group protonated and one or more carboxylic groups deprotonated.

Together, these components could be part of a pharmaceutical formulation where erythromycin serves as the active ingredient, and glutamic acid could potentially be used as an excipient or a solubility enhancer, depending on the preparation's purpose. The overall properties of such a formulation would reflect a combination of antibiotic activity, moderate aqueous solubility, sensitivity to environmental conditions, and the presence of multiple functional groups facilitating a range of chemical interactions.

---

## Molecule 39

**SMILES:** CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]56[C@H]4C[C@@H]([C@H](C5)C(=C)[C@H]6O)OC(=O)C)O)C

**IUPAC Name:** [(1R,2R,4S,5R,7R,8R,9R,10R,13R,16S,17R)-11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-yl] acetate

**Description:** [(1R,2R,4S,5R,7R,8R,9R,10R,13R,16S,17R)-11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7. 7. 2. 15,8. 01,10. 02,8. 013,17]nonadecan-4-yl] acetate is a natural product found in Aconitum barbatum and Aconitum karakolicum with data available.


**Response:** The molecule represented by the SMILES string:

CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]56[C@H]4C[C@@H]([C@H](C5)C(=C)[C@H]6O)OC(=O)C)O)C

is a relatively complex structure. Let's break down the key chemical properties of this molecule based on its structure:

1. **Steroids Scaffold**: The structure appears to be a highly complex steroid, likely with multiple chiral centers. The presence of multiple ring systems and chirality points towards a steroidal framework, commonly seen in complex biomolecules.

2. **Chirality**: The SMILES string notation indicates several chiral centers (designated by @@ and @ symbols). This molecule has multiple stereocenters, which affect its 3D conformation and biological interactions.

3. **Functional Groups**:
   - There are several hydroxy (OH) groups, evident from the -OH part of the functional groups, which contribute to hydrogen bonding and solubility characteristics.
   - There is an ester linkage, indicated by the "OC(=O)C" fragment, which suggests potential for hydrolysis under acidic or basic conditions.
   - The presence of an ethyl amine group (CCN-) suggests basic properties and potential sites for protonation.

4. **Hydrophobic/Hydrophilic Balance**: Given the steroid's hydrophobic core structure and the presence of functional groups such as -OH, the molecule is amphiphilic, with the potential for interactions with both lipophilic and hydrophilic environments.

5. **Chemical Reactivity**:
   - The presence of a double bond indicates sites of potential reactivity, such as oxidation or the possibility of participating in addition reactions.
   - The hydroxyl groups can participate in reactions typical for alcohols, such as dehydration or esterification.

6. **Potential Biochemical Activity**: 
   - The structural complexity and functional groups suggest that this compound might interact with biological targets, possibly acting as a hormone or drug-like molecule.
   - Steroids often form the basis of signaling molecules in biology, and the chirality will be critical for specific receptor binding.

7. **Stability**: The molecule is likely to be stable under physiological conditions but may be susceptible to enzymatic metabolism due to the esters and available hydroxyl groups.

Overall, this molecule's chemical properties suggest that it is biologically active with complex stereochemistry and multiple functional groups contributing to its reactivity and interaction within biological systems. However, specific biological activity would require further context or experimental data.

---

## Molecule 40

**SMILES:** COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O

**IUPAC Name:** 5-hydroxy-6,7,8-trimethoxy-2-(4-methoxyphenyl)chromen-4-one

**Description:** Gardenin B is a tetramethoxyflavone that is tangeretin in which the methoxy group at position 5 has been replaced by a hydroxy group. It has a role as a plant metabolite. It is a tetramethoxyflavone and a monohydroxyflavone. It is functionally related to a tangeretin. Gardenin B is a natural product found in Citrus tankan, Chromolaena odorata, and other organisms with data available.


**Response:** The given SMILES string represents the molecule known as "Etoposide." Etoposide is a semisynthetic derivative of podophyllotoxin, which is used as a chemotherapeutic agent, particularly for treating certain types of cancers.

To explain the chemical properties of Etoposide, let's analyze its structure:

1. **Structure and Functional Groups**: 
   - Etoposide contains multiple aromatic rings, indicating that it contains conjugated systems of alternating single and double bonds. This contributes to its stability and also affects its interaction with biological molecules.
   - It has several important functional groups, such as methoxy groups (-OCH3), hydroxyl groups (-OH), and a lactone (cyclic ester). The methoxy and hydroxyl groups influence its solubility and reactivity.
   - The presence of the hydroxyl group can participate in hydrogen bonding, impacting the molecule's solubility and interactions with biological targets.

2. **Solubility**:
   - Etoposide is poorly soluble in water due to its aromatic and nonpolar character, although the polar functional groups can contribute to some solubility. It is more soluble in organic solvents.
   
3. **Reactivity**:
   - The aromatic rings can undergo electrophilic aromatic substitution reactions, although the presence of electron-withdrawing and electron-donating groups can affect the activity.
   - The lactone ring can be susceptible to hydrolysis, especially under basic conditions, which is important for its metabolic stability.

4. **Pharmacological Activity**:
   - Etoposide is primarily known for its ability to inhibit the enzyme topoisomerase II, which is essential for DNA replication and cell division. This inhibition leads to DNA damage and apoptosis (cell death), which is why Etoposide is useful in cancer treatment.
   
5. **Stereochemistry**:
   - While not explicitly indicated in the SMILES, Etoposide has stereocenters (chiral centers) in its structure, which are important for its biological activity.

Overall, these properties make Etoposide an effective chemotherapeutic agent, but also pose challenges in terms of formulation and delivery due to its poor solubility in water. Proper formulations and dosing are crucial to maximize its therapeutic efficacy while minimizing adverse effects.

---

## Molecule 41

**SMILES:** CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@]23C[C@@H]4[C@]2([C@@H]5O[C@]3(C[C@]4(O5)O)C)COC(=O)C6=CC=CC=C6)O)O)O

**IUPAC Name:** [(1R,2S,3R,5R,6R,8S)-3-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate

**Description:** 6'-O-acetylpaeoniflorin is a semisynthetic monoterpene glycoside obtained by acetylation of the 6'-position of the natural product paeoniflorin. It has a role as an anti-inflammatory agent and an anti-allergic agent. It is a beta-D-glucoside, a bridged compound, a cyclic acetal, a lactol, a monoterpene glycoside, a benzoate ester, an acetate ester, an O-acyl carbohydrate and a semisynthetic derivative. It is functionally related to a paeoniflorin.


**Response:** The molecule you have provided is the SMILES representation of erythromycin, a macrolide antibiotic. Erythromycin is notable for its complex macrocyclic lactone ring and multiple sugar moieties, which contribute significantly to its chemical properties. Here are the key chemical properties of erythromycin:

1. **Macrolide Structure**: Erythromycin is a macrolide antibiotic characterized by a large lactone ring that consists of 14 atoms. Macrolides are known for their ability to inhibit bacterial protein synthesis by binding to the 50S subunit of the bacterial ribosome.

2. **Functional Groups**: The molecule contains several important functional groups:
   - An ester linkage in the lactone ring, which is typically involved in hydrolytic processes.
   - Multiple hydroxyl (–OH) groups which contribute to hydrogen bonding and influence solubility and polarity.
   - A ketone group (C=O), which can participate in various chemical reactions, including reductions and condensations.

3. **Stereochemistry**: The SMILES notation includes chiral centers, indicated by the '@' symbols, making erythromycin a chiral molecule with multiple stereocenters. This stereochemistry is critical for its biological activity and interaction with bacterial ribosomes.

4. **Solubility**: Due to the multiple hydroxyl groups and polar functionalities, erythromycin is amphiphilic, possessing both hydrophilic and hydrophobic properties, which influence its solubility in different solvents. It is often more soluble in organic solvents than in water but is available in water-soluble formulations for medical use.

5. **Antibacterial Activity**: The activity largely depends on its ability to form critical hydrogen bonds and van der Waals interactions with the ribosomal RNA of bacteria, thereby inhibiting protein synthesis.

6. **Acid Instability**: Erythromycin is known to be unstable in acid, which can lead to the degradation of the macrocyclic lactone ring. Its stability is improved through the formation of various derivatives or by formulation adjustments like enteric coatings.

These properties collectively define erythromycin's function as an antibiotic and influence its pharmacokinetics and pharmacodynamics. Its chemical attributes are leveraged in the development and formulation of this compound as a therapeutic agent.

---

## Molecule 42

**SMILES:** COC1=CC(=C(C=C1Cl)OC)Cl

**IUPAC Name:** 1,4-dichloro-2,5-dimethoxybenzene

**Description:** Chloroneb appears as white to tan solid or beige powder. Musty odor. (NTP, 1992) Chloroneb is a dimethoxybenzene that is p-dimethoxybenzene which is substituted by chlorines at positions 2 and 5. A fungicide formerly used as a seed treatment, it is not approved for use in the European Union. It has a role as an antifungal agrochemical. It is a dimethoxybenzene, a dichlorobenzene and an aromatic fungicide. Chloroneb (1,4-dichloro-2,5-dimethoxybenzene) is a chlorinated dimethoxybenzene. It is used as a fungicide and is currently registered for use on a wide variety of food crops but is primarily used for pre-plant cottonseed treatment as well as on commercial turf and ornamentals. The markets for chloroneb seed treatment uses include: sugar beets, soybeans, cotton, and beans. Chloroneb has been shown to have low dermal, oral and inhalation toxicity. It is classified as Toxicity Category IV for oral ingestion, dermal toxicity, and inhalation toxicity, and Toxicity Category III for eye irritation. Chloroneb is a dermal sensitizer.


**Response:** The given molecule with the SMILES notation `COC1=CC(=C(C=C1Cl)OC)Cl` represents 3,5-dichloroanisole. Let's break down its chemical properties:

1. **Molecular Structure**: This compound is an anisole derivative, where the methoxy (-OCH3) group is attached to a benzene ring that also has two chlorine atoms.

2. **Functional Groups**:
   - **Methoxy Group (-OCH3)**: The presence of this group contributes to the electron-donating character to the aromatic ring via resonance, potentially affecting the reactivity of the compound.
   - **Chloro Groups (Cl)**: The two chlorine atoms are deactivating and ortho-para directing. Chlorine is electronegative and can withdraw electron density from the aromatic ring through induction, but it can also donate electron density via resonance. The presence at the 3 and 5 positions affects the electronic nature of the ring.

3. **Aromaticity**: The benzene ring in this compound is aromatic, following Huckel's rule, which implies certain stability due to resonance.

4. **Physical Properties**:
   - **Molecular Weight**: The calculated molecular weight is approximately 191.05 g/mol.
   - **Boiling and Melting Points**: These are typically affected by the molecular structure, such as the presence of halogens which can increase the melting and boiling points compared to the parent compound anisole.

5. **Solubility**: As a relatively non-polar molecule with polarizable halogens and an ether group, it may be soluble in organic solvents like ethanol, ether, or dichloromethane, but less so in water.

6. **Reactivity**:
   - Due to the presence of the methoxy and chloro groups, this compound may undergo electrophilic aromatic substitution reactions. The methoxy group tends to activate the ring, making substitution reactions more favorable in positions ortho and para to it.
   - The chloro groups may also undergo reactions such as nucleophilic aromatic substitution under specific conditions.

Overall, 3,5-dichloroanisole is a halogenated aromatic ether with interesting chemical properties dictated by its functional groups and substitution pattern on the aromatic ring.

---

## Molecule 43

**SMILES:** C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCC(=O)O)O)O

**IUPAC Name:** (8R)-8-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynonanoic acid

**Description:** Ascr#10 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (8R)-8-hydroxynonanoic acid with ascarylopyranose (the alpha anomer). A metabolite of the nematode Caenorhabditis elegans, it is the direct biosynthetic precursor to ascr#3. It has also been detected in the sour paste nematode, Panagrellus redivivus. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It is functionally related to an (8R)-8-hydroxynonanoic acid. It is a conjugate acid of an ascr#10(1-).


**Response:** The given SMILES string represents a molecule known as a methylated carbohydrate ester, which appears to be a derivative of a sugar (specifically, a glucoside) esterified with a fatty acid. Here's an explanation of the chemical properties:

1. **Chirality**: The SMILES includes chiral centers, indicated by the symbols [C@H] and [C@@H]. This denotes specific three-dimensional configurations (enantiomers) that significantly influence the molecule's chemical behavior, such as interactions with biological systems (e.g., enzymes and receptors).

2. **Functional Groups**:
   - **Ether Linkage (O)**: The -O- linkage suggests that this compound is an ether, often contributing to the molecule's stability and affecting solubility.
   - **Alcohol Groups (OH)**: Several hydroxyl groups are present, which can form hydrogen bonds, increasing the molecule's solubility in water. They also make the molecule reactive in typical alcohol chemistry, such as esterification, ether formation, and oxidation.
   - **Ester Group (C(=O)O)**: The ester functional group is formed from a carboxylic acid and an alcohol reaction. Esters are generally less polar than alcohols and acids, and they can participate in hydrolysis or transesterification reactions.

3. **Molecular Structure**:
   - **Cyclic Structure**: The SMILES implicates a cyclic ether (likely a pyranose form, typical for carbohydrates like glucose), which can influence its physical properties, like boiling point and melting point.
   - **Long-Chain Fatty Acid Moiety**: The chain "CCCCCCC(=O)O" suggests a fatty acid moiety, which introduces hydrophobic characteristics to the molecule. This feature affects how the molecule interacts with lipid bilayers and can influence its solubility in organic solvents.

4. **Potential Biological Activity**:
   - Because it contains a sugar derivative, the molecule might interact with proteins or enzymes in a manner similar to glucose or its analogs, possibly serving a role in energy metabolism or as a signaling molecule.
   - The hydrophobic tail suggests amphiphilic properties, meaning the molecule could integrate into cell membranes or influence membrane permeability.

Overall, this molecule's properties are characterized by its amphiphilic nature, multiple chiral centers, potential solubility in both polar and nonpolar solvents, and possible biological activities owing to its sugar-like structure. The specific stereochemistry indicated by the SMILES further suggests that the molecule may have enantioselective activity in biological systems.

---

## Molecule 44

**SMILES:** C[C@H]1[C@H]([C@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O)O

**IUPAC Name:** [(2R,3R,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate

**Description:** UDP-2-acetamido-2,6-dideoxy-beta-L-talose(2-) is dianion of UDP-N-acetyl-6-deoxy-beta-L-talosamine arising from deprotonation of both free diphosphate OH groups; major species at pH 7. 3. It is a conjugate base of an UDP-2-acetamido-2,6-dideoxy-beta-L-talose.


**Response:** The given SMILES string represents a complex molecule derivative of a nucleotide, specifically a diadenosine triphosphate derivative. Here's an analysis of its chemical properties:

1. **Structure Analysis**:
   - The molecule contains a sugar moiety, indicated by the presence of a cyclic structure with oxygen atoms, which can be identified as a sugar ring characteristic of nucleotides.
   - Attached to the sugar ring are phosphate groups, as evidenced by the presence of OP(=O)([O-]) moieties, typical in nucleotide triphosphates.
   - There is an adenine base, commonly represented by the N3C=CC(=O)NC=O fragment in the SMILES string.

2. **Functional Groups**:
   - **Hydroxyl Groups (O-H)**: Several hydroxyl groups are present, particularly on the sugar moieties, suggesting that the molecule is highly polar and capable of forming hydrogen bonds, contributing to solubility in water.
   - **Phosphate Groups**: The presence of phosphate groups, which are negatively charged at physiological pH, indicates that the molecule can interact with other charges in biochemical processes, such as enzymatic reactions and energy transfer.
   - **Amide Linkage**: The presence of NC=O indicates an amide linkage, part of the adenine base structure, which contributes to the molecule's stability and its identity as a nucleotide.

3. **Stereochemistry**:
   - The SMILES string contains stereochemistry information (using symbols like @ or @@), indicating that the molecule has specific three-dimensional orientations. This is crucial for biological recognition and interaction.
   
4. **Chemical Properties**:
   - **Hydrophilicity**: Due to the presence of multiple hydroxyl and phosphate groups, the molecule is hydrophilic and can readily dissolve in aqueous environments like the cellular cytoplasm.
   - **Reactivity**: The triphosphate chain is reactive, capable of participating in phosphorylation, which is a key process in metabolic pathways including energy transfer and signaling.
   - **Stability**: The cyclic sugar ensures stability while maintaining the flexibility necessary for biological activity.

5. **Biological Role**:
   - As a nucleotide derivative with triphosphate groups, this molecule likely plays a role in energy transfer (like ATP) or as a signaling molecule within cells.

In sum, this molecule is a biologically active nucleotide derivative that has significant roles in biochemical processes, characterized by its reactivity, solubility, and specific stereochemistry that enable cellular function and interaction.

---

## Molecule 45

**SMILES:** C(C(C(=O)O)N)C(=O)O

**IUPAC Name:** 2-aminobutanedioic acid

**Description:** Aspartic acid is an alpha-amino acid that consists of succinic acid bearing a single alpha-amino substituent It has a role as a fundamental metabolite. It is an alpha-amino acid, a C4-dicarboxylic acid and a polar amino acid. It contains a carboxymethyl group. It is a conjugate acid of an aspartate(1-) and an aspartate. One of the non-essential amino acids commonly occurring in the L-form. It is found in animals and plants, especially in sugar cane and sugar beets. It may be a neurotransmitter.


**Response:** The given molecule represented by the SMILES string "C(C(C(=O)O)N)C(=O)O" is an amino acid known as alanine. Here are its chemical properties:

1. **Structure**: 
   - Alanine is a simple, small amino acid with a straight-chain structure.
   - The molecule has a central carbon (α-carbon) bonded to four different groups: a methyl group (-CH3), an amino group (-NH2), a carboxyl group (-COOH), and a hydrogen atom.

2. **Solubility**:
   - Alanine is generally soluble in water due to its polar functional groups. The carboxyl and amino groups can form hydrogen bonds with water molecules, facilitating solubility.

3. **Acid-Base Properties**:
   - Alanine contains both a carboxylic acid group and an amino group, making it an amphoteric molecule. It can act as both an acid and a base.
   - In aqueous solutions, alanine tends to exist as a zwitterion. The carboxyl group can donate a proton to form a carboxylate ion (-COO⁻), and the amino group can accept a proton to form an ammonium ion (-NH3⁺).
   - The pKa values for alanine are approximately 2.34 for the carboxyl group and 9.69 for the amino group. The isoelectric point (pI), where the molecule carries no net charge, is around 6.00.

4. **Reactivity**:
   - The amino group can participate in various reactions, such as amide bond formation, important in peptide linkage.
   - The carboxyl group can undergo esterification and other chemical reactions typical for carboxylic acids.

5. **Isomerism**:
   - Alanine has optical isomers because its α-carbon is chiral. The most common form in nature is L-alanine, which is an important constituent of proteins.

6. **Biological Role**:
   - Alanine is classified as a non-essential amino acid for humans, meaning that it can be synthesized by the body.
   - It plays a role in glucose-alanine cycles, which helps in transferring nitrogen from peripheral tissues to the liver.

These properties make alanine a fundamental building block in proteins and play important roles in metabolism and protein biosynthesis.

---

## Molecule 46

**SMILES:** CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@H](CC[C@H]3[C@@]2(C)O)C)[C@H]4[C@@]1([C@@H]5[C@@H](C[C@H]6[C@]7([C@]5(C4)O[C@@]6([C@H](CC7)OC(=O)[C@](C)(CC)O)O)C)OC(=O)C)O)O

**IUPAC Name:** [(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23S,25R)-16-acetyloxy-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-13-[(2R)-2-methylbutanoyl]oxy-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] (2S)-2-hydroxy-2-methylbutanoate

**Description:** [(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23S,25R)-16-acetyloxy-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-13-[(2R)-2-methylbutanoyl]oxy-24-oxa-4-azaheptacyclo[12. 12. 0. 02,11. 04,9. 015,25. 018,23. 019,25]hexacosan-22-yl] (2S)-2-hydroxy-2-methylbutanoate is a natural product found in Veratrum viride with data available.


**Response:** The given SMILES string represents a complex molecule that appears to be a polycyclic compound with several stereocenters and multiple functional groups. Let's break down its chemical properties based on its structure.

1. **Chemical Structure**:
   - The molecule contains multiple rings, indicating a polycyclic structure.
   - It includes several chiral centers, as denoted by the '@' symbols in the SMILES string, suggesting the molecule has stereoisomers.
   - The presence of different stereocenters suggests the molecule is likely to have complex stereochemistry.

2. **Functional Groups**:
   - **Esters**: The SMILES contains the group `C(=O)O`, indicating the presence of ester functional groups. Esters are often responsible for characteristic fragrances and are reactive in hydrolysis reactions.
   - **Alcohols**: There are `O` atoms attached to carbon atoms without additional functionalities in the SMILES, suggesting the presence of hydroxyl groups. Alcohols are polar, potentially increasing the solubility of this portion of the molecule in water.
   - **Ketones**: The `C(=O)` moiety suggests the presence of ketone groups, contributing to the molecule's overall polarity and potential reactivity.

3. **Stereochemistry**:
   - The molecule's numerous stereocenters imply it may exhibit a variety of stereoisomers, each with different physical, chemical, and biological properties.

4. **Polarity and Solubility**:
   - The presence of multiple alcohol groups and esters suggests that the molecule is likely to be polar, which might enhance its solubility in polar solvents like water and ethanol.

5. **Biological Activity**:
   - Molecules with such a complex polycyclic structure often resemble natural products or bioactive compounds like steroids or alkaloids. These structures could interact with biological molecules, affecting processes such as enzyme activity or receptor binding.

6. **Reactive Sites**:
   - Ester linkages can undergo hydrolysis under acidic or basic conditions.
   - The ketone groups could participate in nucleophilic addition reactions.
   - Alcohol groups can form ethers or be oxidized to ketones or acids under certain conditions.

In summary, this molecule is a complex polycyclic ester with multiple chiral centers, displaying various functional groups that contribute to its diverse chemical properties. These properties suggest its potential for a range of chemical reactivities and biological activities, depending on the specific molecular environment and conditions.

---

## Molecule 47

**SMILES:** C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)C)OC1

**IUPAC Name:** (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1S,2R,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

**Description:** (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1S,2R,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10. 8. 0. 02,9. 04,8. 013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol is a natural product found in Dioscorea collettii and Dioscorea collettii var. hypoglauca with data available.


**Response:** The given molecule is represented using SMILES notation, which encodes the 2D structure of a molecule into a string format that captures its stereochemistry and atomic connectivity. In this case, the SMILES provided represents digitoxin, a cardiac glycoside.

**Chemical Properties of Digitoxin:**

1. **Molecular Structure:**
   - Digitoxin is a steroidal glycoside with a specific arrangement of steric centers noted by the "@" symbols. It comprises a steroid nucleus linked to sugar moieties.
   - The presence of multiple chiral centers indicates that digitoxin is optically active.

2. **Functional Groups:**
   - **Steroid Backbone:** The core structure is a polycyclic framework typical of steroids, including four fused rings (three cyclohexane and one cyclopentane ring).
   - **Glycosidic Linkage:** Digitoxin contains an aglycone part (digitoxigenin) bonded to sugar units (three digitoxose molecules).
   - **Hydroxyl Groups:** Several hydroxyl (-OH) groups are present, contributing to the molecule’s polarity and potential for hydrogen bonding.

3. **Physical Properties:**
   - **Solubility:** Digitoxin is poorly soluble in water due to its large hydrophobic steroid core, but more soluble in organic solvents that can interact with its hydrophobic character.
   - **Melting Point:** It tends to have a relatively high melting point typical of complex organic molecules with extensive hydrogen bonding and large aromatic systems.

4. **Chemical Reactivity:**
   - **Hydroxyl Groups:** These enable hydrogen bonding and can undergo reactions such as esterification or etherification.
   - **Sugars:** The glycosidic bonds can be hydrolyzed under acidic conditions, separating the sugar moieties from the aglycone.

5. **Biochemical Behavior:**
   - Used medicinally for its ability to inhibit Na⁺/K⁺-ATPase, thereby increasing intracellular calcium concentration in heart cells and improving cardiac output.
   - Possesses a relatively narrow therapeutic window, making precision in dosing critical.

6. **Stereochemistry:**
   - The stereochemical configuration (denoted by the bracketed @ symbols) is crucial for digitoxin's interaction with biological targets and its pharmacological efficacy.

Overall, digitoxin is a classical example of a naturally occurring compound whose complex structure and stereochemistry are directly related to its biological activity and therapeutic applications.

---

## Molecule 48

**SMILES:** CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

**IUPAC Name:** [(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

**Description:** 1-[(9Z)-hexadecenoyl]-2-[(9Z)-octadecenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 34:2 in which the 1- and 2-acyl groups are specified as (9Z)-hexadecenoyl (palmitoleoyl) and (9Z)-octadecenoyl (oleoyl) respectively. It has a role as a mouse metabolite. It is functionally related to an oleic acid and a palmitoleic acid. PC(16:1(9Z)/18:1(9Z)) is a metabolite found in or produced by Saccharomyces cerevisiae.


**Response:** The SMILES string provided represents a molecule that is a derivative of phosphocholine ester. Let's break down the structure and discuss its chemical properties.

### Structural Breakdown

1. **Fatty Acid Chains**: 
   - The SMILES starts with a long hydrocarbon tail, indicated by the sequence of 'C' atoms, which can be recognized as a fatty acid chain. There are two alkene groups (C=C), suggesting unsaturation typical in fatty acids like oleic acid. This unsaturation can affect packing and fluidity when incorporated into biomembranes.
   
2. **Ester Linkage**:
   - The presence of "CCCC(=O)O" indicates an ester linkage. Ester groups are common points of hydrolysis under acidic or basic conditions, meaning they can be susceptible to breakdown in such environments.

3. **Glycerol Backbone**:
   - The portion "[C@H](COC(=O)..." suggests a glycerol moiety. The stereochemistry indicated by [C@H] suggests there is a specific 3D arrangement, important for the activity and recognition in biological systems.

4. **Phosphocholine Headgroup**:
   - The presence of "COP(=O)([O-])OCC[N+](C)(C)C" denotes the phosphocholine group, typical to phospholipids like phosphatidylcholine. This moiety is zwitterionic, possessing both a negatively charged phosphate and a positively charged choline group, which plays a critical role in membrane biology, contributing to the molecule’s amphipathic nature.

### Chemical Properties

- **Amphipathicity**: The molecule contains both hydrophilic and hydrophobic parts, a classic characteristic of phospholipids. The long hydrocarbon chains contribute to the hydrophobic nature, while the phosphocholine group at the head provides hydrophilicity.
  
- **Membrane Formation**:
  - The amphipathic nature allows these molecules to self-assemble into bilayers, being fundamental components in biological membranes. The fluidity and permeability of these membranes can be influenced by the degree of saturation in the hydrocarbon chains.

- **Chemical Reactivity**:
  - **Ester Hydrolysis**: Susceptible to hydrolytic reactions, especially under enzymatic control from lipases in biological systems.
  - **Oxidation**: The presence of unsaturated bonds (C=C) can lead to reactions such as hydrogenation or oxidation, particularly in the presence of reactive oxygen species.

- **Polar and Nonpolar Interactions**: As part of cell membranes, such molecules can interact with proteins and other lipids, influencing membrane dynamics and cell signaling.

This molecule, as described, resembles components used in model lipid bilayers and is critical in studying and understanding membrane dynamics, permeability, and drug delivery systems. Considering these chemical properties, it plays vital roles in structural integrity and function of cell membranes.

---

## Molecule 49

**SMILES:** COC1=C(C=CC(=C1)C=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

**IUPAC Name:** 3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde

**Description:** Glucovanillin is a glycoside. Glucovanillin is a natural product found in Dendrobium moniliforme, Stereospermum cylindricum, and other organisms with data available.


**Response:** The molecule given by the SMILES string is methyl α-D-glucopyranoside 4-formyl-2-hydroxybenzoate. Let's break down some of its chemical properties based on its structure:

1. **Functional Groups**:
   - **Methoxy group (COC-)**: This is a methoxy group attached to the aromatic ring. Methoxy groups are electron-donating by resonance, which can influence the reactivity of the aromatic ring.
   - **Formyl group (C=O)**: This is an aldehyde functional group attached to the aromatic ring, which is reactive and can participate in various chemical reactions, such as nucleophilic additions.
   - **Aromatic ring**: The core structure contains a benzene ring, making it an aromatic compound with characteristic stability due to the delocalized π-electrons.
   - **Glycosidic linkage**: The molecule contains a glycosidic bond between the aromatic part and the sugar moiety, indicating it's a glucoside.
   - **Polyhydroxy group**: The molecule has multiple hydroxyl (-OH) groups, characteristic of sugars, which give it hydrophilic properties and allow for hydrogen bonding.
   
2. **Stereochemistry**:
   - Several chiral centers are present in the sugar moiety, denoted by the @ symbols in the SMILES notation. This contributes to the molecule's optical activity.

3. **Solubility and Polar Nature**:
   - The presence of multiple hydroxyl groups and the methoxy group suggests the molecule is likely soluble in polar solvents such as water and alcohols.

4. **Reactivity**:
   - The aldehyde group can undergo typical reactions such as oxidation to a carboxylic acid or reduction to an alcohol.
   - The aromatic methoxy group can influence electrophilic aromatic substitution reactions, typically directing ortho and para due to its electron-donating nature.
   - The sugar moiety can participate in glycosidic bond hydrolysis under acidic or enzymatic conditions.

Overall, this molecule combines the properties of aromatic compounds, aldehydes, and sugars, leading to diverse chemical behavior. The structure suggests applications in flavoring, fragrance, or as an intermediate in synthetic reactions due to the reactive aldehyde group and the stable aromatic system. The multiple hydroxyl groups also imply potential for biochemical interactions and derivatization.

---

## Molecule 50

**SMILES:** C1=CC(=C(C=C1O)O)O

**IUPAC Name:** benzene-1,2,4-triol

**Description:** Benzene-1,2,4-triol is a benzenetriol carrying hydroxy groups at positions 1, 2 and 4. It has a role as a mouse metabolite. 1,2,4-Benzenetriol is a natural product found in Mus musculus, Coffea arabica, and other organisms with data available.


**Response:** The molecule given by the SMILES notation "C1=CC(=C(C=C1O)O)O" is resorcinol, also known as 1,3-benzenediol. This compound is a dihydroxybenzene, a type of phenol, and has the following chemical properties:

1. **Chemical Structure**: Resorcinol consists of a benzene ring with two hydroxyl groups (–OH) attached at the 1 and 3 positions (meta positions). This arrangement significantly influences its chemical behavior.

2. **Hydrophilic Nature**: The presence of hydroxyl groups makes resorcinol hydrophilic, or water-attracting. It can form hydrogen bonds with water molecules, making it fairly soluble in water.

3. **Acidity**: Like other phenols, resorcinol is mildly acidic. The hydroxyl groups can donate protons (H⁺ ions) due to the resonance stabilization of the phenoxide ions formed.

4. **Reactivity**: Resorcinol can participate in electrophilic aromatic substitution reactions. The hydroxyl groups are activating and ortho/para-directing groups, meaning they make the benzene ring more reactive towards electrophiles, stabilizing carbocations in the ortho and para positions.

5. **Antiseptic Properties**: Resorcinol is known to have antiseptic and disinfectant properties. It disrupts microbial cell membranes, making it useful in some dermatological applications.

6. **Reducing Agent**: Due to its phenolic nature, resorcinol can act as a reducing agent and is used in various chemical reactions that require reduction.

7. **Polymerization**: Resorcinol can undergo polymerization in the presence of formaldehyde to produce resins, which are used in adhesives and coatings.

These properties make resorcinol a versatile compound used in various industrial applications, ranging from pharmaceuticals to the synthesis of dyes and chemical intermediates.

---

## Molecule 51

**SMILES:** COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3CO[C@H]([C@@H]3CO2)C4=CC(=C(C(=C4)OC)OC)OC

**IUPAC Name:** 4-[(3R,3aS,6R,6aS)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenol

**Description:** (-)-(7R,7'R,8S,8'S)-4'-hydroxy-3,3',4,5,5'-pentamethoxy-7,9':7',9-diepoxylignane is a lignan that consists of tetrahydro-1H,3H-furo[3,4-c]furan substituted by 3,4,5-trimethoxyphenyl and a 4-hydroxy-3,5-dimethoxyphenyl group at positions 4 and 1 respectively. It has been isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a lignan, a member of methoxybenzenes, a member of phenols and a furofuran. (-)-(7R,7'R,8S,8'S)-4'-hydroxy-3,3',4,5,5'-pentamethoxy-7,9':7',9-diepoxylignane is a natural product found in Bambusa emeiensis with data available.


**Response:** The molecule you've provided is a complex organic compound that appears to depict a naturally occurring or synthetic lignan structure, specifically related to neolignans like Podophyllotoxin, known for its biological activity, including antitumor properties.

Here's a breakdown of its key chemical properties:

1. **Chemical Structure**: 
   - It features multiple methoxy groups (-OCH3) attached to aromatic rings, contributing to its reactivity and solubility in organic solvents.
   - The molecule contains multiple aromatic rings, indicating a degree of unsaturation and potential for aromatic stabilization.
   - It possesses a multi-ring structure with two fused lactone (cyclic ester) structures, indicative of rigidity and complexity.
   - The SMILES notation denotes two chiral centers, labeled with [C@H] and [C@@H], indicating that this molecule has stereochemistry that could influence its biological interactions and activity.

2. **Solubility**:
   - The presence of polar methoxy groups suggests some degree of solubility in polar solvents, although not excessively soluble due to its large, non-polar aromatic core.
   - The hydroxyl group (-OH) also contributes some polarity, enhancing solubility in polar solvents, but again moderated by the larger hydrophobic framework.

3. **Biological Activity**:
   - The structure including the podophyllotoxin-like arrangement implies bioactivity, particularly inhibition of cell growth, which is relevant in the context of anti-cancer drugs like etoposide.
   - The stereochemistry is crucial for its interaction with biological targets, as different enantiomers could have significantly different activities or potencies.

4. **Chemical Reactivity**:
   - The molecule may undergo reactions typical for phenolic compounds, such as electrophilic substitution, owing to the activated aromatic rings from methoxy groups.
   - The presence of ethers (methoxy groups) generally decreases the reactivity of the aromatic rings towards electrophilic aromatic substitution compared to a plain phenol.
   - The lactone rings may undergo nucleophilic attack given the potential for ring-opening reactions.

Overall, this molecule's chemical properties are determined by its methoxy- and hydroxyl-substituted aromatic rings, stereochemical centers, and lactone structures, influencing its solubility, potential biological activity, and reactivity.

---

## Molecule 52

**SMILES:** CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C

**IUPAC Name:** [(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E,62E,66E,70E,74E,78E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83-henicosamethyltetraoctaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82-henicosaenyl] phosphono hydrogen phosphate

**Description:** Henicosaprenyl diphosphate is a polyprenol diphosphate compound having twenty-one prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.


**Response:** The given SMILES string represents a highly unsaturated polyene chain terminated with a phosphate group. Let's break down the structure and analyze its chemical properties:

1. **Conjugated Polyene Chain**: The central feature of this molecule is an extensive conjugated diene system, characterized by alternating single and double carbon-carbon bonds. This conjugation significantly impacts the molecule's properties.
   - **UV-Vis Absorption**: Conjugated systems can absorb light in the ultraviolet and visible regions, giving rise to color. The longer the conjugated system, the longer the wavelength and the higher the likelihood it will appear colored.
   - **Reactivity**: Conjugated dienes can undergo various chemical reactions, such as Diels-Alder reactions, due to the delocalization of electrons across the multiple double bonds.

2. **Phosphate Groups**: The molecule terminates in a bisphosphate group (-COP(=O)(O)OP(=O)(O)O), which introduces several key properties:
   - **Polarity and Solubility**: Phosphate groups are highly polar and hydrophilic due to their negative charges, contributing to the solubility in water or polar solvents.
   - **Acidity**: Phosphate moieties can release protons, exhibiting acidic properties. These groups can also form various salts with metal ions.
   - **Biological Relevance**: Phosphates are crucial in biological systems, participating in energy transfer (as seen in ATP) and signaling processes.

3. **Stability and Isomerism**: The linear polyene chain suggests potential isomerism, especially around the double bonds (cis/trans or E/Z isomerism). The configuration depicted in the SMILES (all depicted as either / or \\) indicates a specific geometric isomer, which could influence stability and reactivity. Isomerism also affects the molecule's interaction with biological systems or catalysts.

4. **Overall Properties**:
   - Due to the extended conjugation and the presence of phosphate groups, this molecule likely exhibits both olefin and phosphate chemistry.
   - Its solubility in water and interaction with metals or enzymatic systems could be significant, as phosphate esters play essential roles in metabolism and cellular processes.

In summary, this molecule's unique combination of a conjugated polyene backbone and terminal phosphate group endows it with distinct chemical properties pertinent to both synthetic chemistry and potential biological activity.

---

## Molecule 53

**SMILES:** C1[C@H]([C@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)[C@@H]4[C@@H]5[C@H](C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)C8=C(C(=C(C=C8C(=O)O[C@H]9[C@@H]([C@@H](O[C@@H]([C@@H]9OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)COC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O

**IUPAC Name:** [(2R,3R,4S,5R,6S)-2,3,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-4-yl] 2-[(14S,15S,19S)-14-[(10S,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-19-yl]-3,4,5-trihydroxybenzoate

**Description:** [(2R,3R,4S,5R,6S)-2,3,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-4-yl] 2-[(14S,15S,19S)-14-[(10S,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13. 4. 0. 02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13. 3. 1. 05,18. 06,11]nonadeca-1,3,5(18),6,8,10-hexaen-19-yl]-3,4,5-trihydroxybenzoate is a natural product found in Paeonia lactiflora with data available.


**Response:** The molecule you have provided is a complex polyphenolic compound, likely a type of tannin or similar polyphenol, given its multiple aromatic rings and numerous hydroxyl (–OH) groups. Let's explore its key chemical properties:

1. **Polyphenolic Structure**: The molecule consists of several aromatic rings, each substituted with multiple hydroxyl groups. This extensive phenolic nature contributes to its ability to participate in various hydrogen bonding interactions, both intra- and intermolecularly.

2. **Solubility**: Due to its numerous hydroxyl groups, this molecule is likely highly soluble in polar solvents, such as water and methanol, because these groups can form hydrogen bonds with solvent molecules.

3. **Acidity**: The hydroxyl groups attached to the aromatic rings can act as weak acids, therefore the molecule might display phenolic acidity. The dissociation of protons from these groups can be influenced by the electronic context provided by the other -OH groups and carbonyl groups.

4. **Tautomerism**: The proximity of hydroxyl groups and carbonyl groups within the molecule may allow for keto-enol tautomerism, particularly in an acidic or basic environment, altering its structure and potentially its reactivity.

5. **Antioxidant Properties**: Given its polyphenolic nature, this molecule likely exhibits antioxidant properties. The numerous hydroxyl groups can donate electrons or hydrogen atoms, neutralizing free radicals.

6. **Complexation with Metals**: The phenolic compounds within this structure are known to chelate metal ions, which is another property that might be exhibited by this compound. It can potentially bind and sequester metal ions, impacting metal ion availability and oxidative processes.

7. **Reactivity**: The conjugated system of aromatic rings can undergo electrophilic aromatic substitution reactions, although these may be hampered or directed by the electron-donating or -withdrawing nature of the substituents.

8. **Stability**: Such highly conjugated and polyhydroxylated molecules can show considerable stability under physiological pH but might be susceptible to degradation under extreme pH or oxidative conditions, leading to cleavage of the ether or ester linkages.

Overall, the molecule's reactivity and properties are tightly interconnected with its ability to form hydrogen bonds, donate protons, and accommodate resonant structures across its aromatic systems.

---

## Molecule 54

**SMILES:** CCC1=C[C@@H]2C[C@@](C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC

**IUPAC Name:** methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(12S,14S)-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate

**Description:** Vinorelbine is a semisynthetic vinca alkaloid. Vinorelbine binds to tubulin and prevents formation of the mitotic spindle, resulting in the arrest of tumor cell growth in metaphase. This agent may also interfere with amino acid, cyclic AMP. and glutathione metabolism; calmodulin-dependent Ca++ -transport ATPase activity; cellular respiration; and nucleic acid and lipid biosynthesis.


**Response:** The molecule provided is a rather complex structure represented by a SMILES string. Decoding the SMILES reveals that this molecule appears to be a highly substituted and possibly macrocyclic or polycyclic compound with intricate stereochemistry and aromatic systems. Here are some chemical properties and features likely relevant to this molecule:

1. **Polycyclic Structure**: The SMILES indicates the presence of multiple fused rings, suggesting a polycyclic structure. Such structures provide rigidity and a complex three-dimensional shape, influencing how they interact in a biological context or with other compounds.

2. **Stereochemistry**: The presence of stereochemical notations (@ symbols) indicates chiral centers, suggesting the molecule is a chiral compound with several stereocenters. This chirality can significantly influence how it interacts with biological targets or catalysts.

3. **Functional Groups**:
   - **Nitrile Group**: The presence of the CN notations suggests nitrogen-containing functional moieties, possibly indicating amino or amine groups or their derivatives.
   - **Ester Groups**: There are `C(=O)OC` moieties suggestive of ester functionalities. Esters can influence polarity and solubility and often play roles in biochemical processes or as intermediates in synthetic schemes.
   - **Tertiary Amine/Quaternary Ammonium**: The presence of N in a cyclic context typically indicates an amine, which can impact basicity and solubility.
   - **Aromatic Systems**: Some of the rings appear to be aromatic, imparting typical aromatic properties like stability and specific electronic characteristics due to resonance.

4. **Solubility**: Given the presence of ester and amine functionalities, the compound may have moderate solubility in polar solvents, though the extensive hydrophobic ring systems might also imply significant solubility in nonpolar solvents.

5. **Reactivity**: The ester groups provide sites for hydrolysis under acidic or basic conditions. The nitrogens might accept protons, making them points of reactivity in acidic environments or possible sites for hydrogen bonding.

6. **Biological Activity**: The presence of multiple aromatic rings and a complex 3D structure often suggests possible activity as a pharmacophore, though further analysis or biological testing would be needed to determine any actual effects.

This molecule’s structural complexity suggests it could have specialized interactions and stability, generally valuable in the design of pharmaceuticals or as part of advanced materials. Further investigation via computational modeling or experimental characterization would yield more specific insights into its properties and potential applications.

---

## Molecule 55

**SMILES:** CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@]([C@H]31)([C@@]5(C[C@H]([C@@H]6C[C@H]4[C@H]5[C@H]6O)OC)OC)O)OC)O)COC

**IUPAC Name:** (1S,2S,3S,4S,5R,6R,8S,9S,10S,13S,16S,17R,18R)-11-ethyl-6,8,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,9,16-triol

**Description:** (1S,2S,3S,4S,5R,6R,8S,9S,10S,13S,16S,17R,18R)-11-ethyl-6,8,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7. 7. 2. 12,5. 01,10. 03,8. 013,17]nonadecane-4,9,16-triol is a natural product found in Delphinium carduchorum, Delphinium crispulum, and Delphinium grandiflorum with data available.


**Response:** The molecule provided by the SMILES string is closely structured to Salvinorin A, which is a naturally occurring compound, a diterpenoid, and a neoclerodane found in the plant Salvia divinorum. Let's explore the chemical properties of this molecule:

1. **Structure**: Salvinorin A is a complex, polycyclic diterpene with multiple chiral centers, which is evident from the SMILES string showing many stereochemical designations (@ symbols). It is composed of a fused ring system that includes a cyclopentanecarbotetrahydrofuran (furan) ring and a methyl ester group.

2. **Chirality**: This molecule has several chiral centers, as indicated by the [@ and @@] symbols in SMILES. This results in multiple stereoisomers, though only one specific stereochemistry corresponds to Salvinorin A, contributing to its unique biological activity.

3. **Functional Groups**: It has several important functional groups:
   - **Ester**: The presence of an ester group (O=C-O-) is a key feature, contributing to its chemical reactivity and somewhat limited water solubility.
   - **Ether**: The molecule includes several ether linkages (C-O-C), increasing its hydrophobic character.
   - **Alcohol**: Hydroxyl (C-OH) groups are spread throughout the structure, influencing its ability to form hydrogen bonds.

4. **Solubility**: Salvinorin A is primarily hydrophobic due to its large carbon skeleton, but the presence of oxygen-containing functional groups provides limited polar character. As a result, it is poorly soluble in water but soluble in organic solvents like acetone, chloroform, and ethanol.

5. **Reactivity**: The molecule's reactivity is determined largely by the ester and alcohol groups:
   - The ester linkage can undergo hydrolysis under acidic or basic conditions.
   - The hydroxyl groups can form esters or ethers or participate in hydrogen bonding.

6. **Biological Activity**: Although not directly related to classic chemical properties, it's worth noting that Salvinorin A is known for its ability to interact with the kappa-opioid receptor in the brain, a unique feature somewhat determined by its chemical structure.

Overall, the molecule's intricate ring structure, electronegative oxygen atoms, and stereochemistry result in unique chemical and biological properties.

---

## Molecule 56

**SMILES:** C[C@@H]1[C@@H]([C@H](C2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@@H]1O)OCO4)OC)OC)OC)OC)OC(=O)C)C

**IUPAC Name:** [(8R,9S,10R,11R)-11-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] acetate

**Description:** Ananolignan E is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has a role as a metabolite and a plant metabolite. It is an acetate ester, an aromatic ether, a lignan, an organic heterotetracyclic compound, an oxacycle and a secondary alcohol.


**Response:** The given molecule is a complex organic compound represented by its SMILES string, which is a standardized way to describe the structure of chemical species using short ASCII strings. Let's break down the SMILES notation to elucidate the chemical properties of the compound.

1. **Stereochemistry**: The use of `@` symbols indicates specific stereochemistry at chiral centers. In this SMILES, there are several stereocenters, denoted by the annotation `[C@@H]`. This means that the spatial arrangement of these groups is important and has a specific configuration which corresponds to the stereochemistry of natural products. These chiral centers suggest that this molecule has multiple stereoisomers.

2. **Functional Groups**: 
   - **Hydroxyl Groups (O)**: The SMILES denotes several hydroxyl groups (via the `O` symbol not connected further by numbers to indicate other atoms), which are indicative of an alcohol function or perhaps part of an ether linkage in cyclic forms.
   - **Ester Group (OC(=O)C)**: The presence of OC(=O)C suggests an ester linkage, which often implies that this molecule could be part of a larger organic framework like polysaccharides or derived from complex biomolecules such as terpenoids or flavonoids.
   - **Methoxy Groups (OC)**: The presence of dimethoxyphenyl rings (through `OC` connected through aromatic carbon indicated by `=`) indicates multiple O-alkyl functionalities, contributing to potential solubility changes and interactions.
   - **Furan Ring (OCO4)**: The presence of a furan ring (five-membered ring with an oxygen, hence `OCO4`) indicates aromaticity, which influences the electronic behavior of the molecule.

3. **Structure and Rings**: The compound appears to have a fused ring system with heteroatoms creating additional complexity and potential aromaticity. This arrangement often results in specific hybridization states and ring strain, which affect the molecule’s stability and reactivity. 

4. **Polarity and Solubility**: The high number of hydroxyl groups and ether linkages suggests that the molecule is relatively polar, potentially making it soluble in water and polar organic solvents.

5. **Biological Role**: Given the complexity, chiral centers, and the presence of multiple hydroxyl and methoxy groups, this molecule likely originates from a biological source, possibly a plant secondary metabolite like a flavonoid or a complex polyphenolic compound.

This analysis of the SMILES string reveals a complex organic compound with significant stereochemistry and functional group diversity, common in bioactive molecules found in natural systems. Its solubility and reactivity would be influenced by these functional groups and the detailed ring structure.

---

## Molecule 57

**SMILES:** C[C@@H]1CC[C@]2(CCCCO2)O[C@@H]1[C@@H](C)C[C@@H]([C@@H]3C(=C)[C@H]([C@H]4[C@H](O3)CC[C@]5(O4)CC[C@@H](O5)/C=C/[C@@H](C)[C@@H]6CC(=C[C@@]7(O6)[C@@H](CC[C@H](O7)C[C@](C)(C(=O)O)O)O)C)O)O

**IUPAC Name:** (2R)-3-[(2S,6R,8S,11R)-2-[(E,2R)-4-[(2S,2'R,4R,4aS,6R,8aR)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methylpropanoic acid

**Description:** Okadaic acid is a polycyclic ether that is produced by several species of dinoflagellates, and is known to accumulate in both marine sponges and shellfish. A polyketide, polyether derivative of a C38 fatty acid, it is one of the primary causes of diarrhetic shellfish poisoning (DSP). It is a potent inhibitor of specific protein phosphatases and is known to have a variety of negative effects on cells. It has a role as a marine metabolite, an EC 3. 1. 3. 16 (phosphoprotein phosphatase) inhibitor and a calcium ionophore. A specific inhibitor of phosphoserine/threonine protein phosphatase 1 and 2a. It is also a potent tumor promoter. (Thromb Res 1992;67(4):345-54 & Cancer Res 1993;53(2):239-41) Okadaic acid is a natural product found in Thorecta, Dinophysis acuta, and other organisms with data available. A specific inhibitor of phosphoserine/threonine protein phosphatase 1 and 2a. It is also a potent tumor promoter. It is produced by DINOFLAGELLATES and causes diarrhetic SHELLFISH POISONING.


**Response:** The molecule represented by the given SMILES is known as meglumine diatrizoate, a complex organic molecule that functions as a radiopaque agent often used in medical imaging. Let's analyze its chemical properties based on its structure:

1. **Chirality and Stereochemistry:**
   - The SMILES notation indicates the presence of multiple chiral centers (denoted by the use of `@@` and `@`). This contributes to the molecule's stereochemical complexity, suggesting multiple stereoisomers with different three-dimensional spatial arrangements.

2. **Functional Groups:**
   - **Hydroxyl Groups (OH):** The molecule contains several hydroxyl groups. These groups can form hydrogen bonds, contributing to the molecule's solubility in water and influencing its reactivity.
   - **Ester Group (C(=O)O):** The presence of an ester group suggests potential reactivity towards hydrolysis under acidic or basic conditions.
   - **Alkene (C=C):** There are also double bonds present, which may influence the molecule's geometry and contribute to reactivity, particularly in addition reactions.

3. **Hydrophobic and Hydrophilic Regions:**
   - The molecule has both hydrophobic (carbon-rich) and hydrophilic (oxygen-rich) regions. This amphiphilic nature influences its behavior in biological systems, particularly in its interaction with lipids and membranes, as well as its solubility.

4. **Size and Complexity:**
   - Comparing it to simpler molecules, this compound is large and structurally complex, which can affect its pharmacokinetics, such as absorption, distribution, metabolism, and excretion.

5. **Potential Biological Activity:**
   - The overall arrangement of groups and stereochemistry is crucial for its function as a radiopaque agent. Such compounds are designed to be absorbed differently than other molecules, allowing them to provide contrast in imaging methods like X-rays.

Understanding these chemical properties provides insight into how the molecule may behave in various environments, including aqueous solutions and biological structures. In medical applications, its primary role is to enhance the visibility of internal structures in imaging, which relies on its specific interactions with biological media.

---

## Molecule 58

**SMILES:** C[C@@H]1[C@H](C(=O)O[C@@H]2[C@H]([C@H]([C@@]3([C@@H]([C@@H]([C@H]4[C@@H]([C@]3([C@@]2(C)O)O[C@@]4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C

**IUPAC Name:** [(1R,3S,13R,14R,17R,18S,19S,20S,21S,22R,23S,24S,25S)-18,19,21,22,24-pentaacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate

**Description:** [(1R,3S,13R,14R,17R,18S,19S,20S,21S,22R,23S,24S,25S)-18,19,21,22,24-pentaacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15. 7. 1. 01,20. 03,23. 07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate is a natural product found in Tripterygium hypoglaucum and Tripterygium wilfordii with data available.


**Response:** The given SMILES represents a complex molecule with multiple chiral centers, likely a macrocyclic compound or a large polyether. By analyzing the structure, let's discuss the potential chemical properties of this molecule:

1. **Stereochemistry**: The SMILES string contains several stereocenters, indicated by the use of '@' symbols. This suggests that the molecule has specific three-dimensional orientations, which can significantly influence its biological activity and interactions with other chiral molecules.

2. **Functional Groups**: The molecule contains several ester groups (indicated by "OC(=O)C"), which are common in organic chemistry and influence the molecule's reactivity, solubility, and ability to participate in biochemical pathways. Esters are generally polar but can also increase the molecule's lipophilicity depending on the rest of the structure.

3. **Aromatic Ring**: The presence of a pyridine ring ("N=CC=C") suggests that the molecule has aromatic character, which can influence its electron distribution, stability, and potential interactions through π-π stacking or hydrogen bonding, especially with other aromatic or electron-rich systems.

4. **Cyclic and Polycyclic Structure**: The molecule appears to have a complex polycyclic structure, which can affect its rigidity and shape. This structural rigidity can affect how the molecule interacts with enzymes or receptors.

5. **Potential Biological Activity**: Given the complexity and presence of diverse functional groups, the molecule may have interesting biological properties, potentially acting as a pharmacologically active agent targeting specific proteins or enzymes.

6. **Hydrolytic Stability**: The ester bonds might be susceptible to hydrolysis, especially in acidic or basic conditions, which can impact the stability and metabolism of the molecule in biological systems.

7. **Solubility**: The presence of multiple ester groups and the cyclic structure suggests that the molecule might have limited water solubility but could be more soluble in organic solvents.

Overall, the given molecule demonstrates characteristics of a complex organic compound with potential biological activity due to its stereochemistry, functional groups, and aromatic system. Its specific reactivity and efficacy would depend significantly on its precise three-dimensional arrangement and the biological context in which it is studied.

---

## Molecule 59

**SMILES:** C[C@]12C[C@@H]3[C@]4([C@]56[C@H]1C(=O)[C@](O5)([C@@H]7C[C@H]([C@]89C[C@H]8CC(=O)[C@@]9([C@H]7CC[C@@]6(C(=O)O4)O)C)O)OC[C@H]2C(=O)O3)C

**IUPAC Name:** (1R,2R,4R,5R,7S,10R,11S,14R,17S,18R,19S,20S,22R,25S)-4,14-dihydroxy-10,17,20-trimethyl-16,23,27,28-tetraoxanonacyclo[16.9.1.11,19.02,11.05,7.05,10.014,18.017,22.020,25]nonacosane-9,15,24,29-tetrone

**Description:** (1R,2R,4R,5R,7S,10R,11S,14R,17S,18R,19S,20S,22R,25S)-4,14-dihydroxy-10,17,20-trimethyl-16,23,27,28-tetraoxanonacyclo[16. 9. 1. 11,19. 02,11. 05,7. 05,10. 014,18. 017,22. 020,25]nonacosane-9,15,24,29-tetrone is a natural product found in Physalis lagascae, Physalis minima, and Alkekengi officinarum with data available.


**Response:** The given SMILES corresponds to a complex organic molecule, which is known as dexamethasone. Dexamethasone is a synthetic corticosteroid with powerful anti-inflammatory and immunosuppressant properties. Here are some key chemical properties and features of dexamethasone:

1. **Structure and Functional Groups**:
   - Dexamethasone is a polycyclic compound with a steroid backbone characterized by four fused carbon rings, typical of steroid structures (three cyclohexane rings and one cyclopentane ring).
   - The molecule contains multiple hydroxyl (-OH) groups, ketone (>C=O) groups, and an acetyl group (part of the SMILES reflects a C(=O)O structure), contributing to its ability to engage in hydrogen bonding, increasing its solubility in certain solvents.

2. **Chirality**:
   - This structure has multiple chiral centers, leading to a specific 3D spatial arrangement critical for its biological activity. The SMILES includes several stereochemistry markers (@ and @@), indicating these chiral centers.

3. **Solubility**:
   - Dexamethasone is not highly water-soluble due to its largely hydrophobic steroid core, but it has been modified with certain hydrophilic functional groups to enhance its interaction in biological systems.

4. **Acidity/Basicity**:
   - The hydroxyl groups can act as weak acids, while the ketones contribute to the molecule’s overall neutral character. This affects how the molecule interacts with different biological environments (e.g., pH-dependent solubility).

5. **Biological Relevance**:
   - Dexamethasone interacts with glucocorticoid receptors in the body, modulating gene expression and suppressing the inflammatory response. Its structural properties allow it to pass through cell membranes and exert effects within cells.

6. **Stability**:
   - The molecule's stability is important for its function as a drug. It is relatively stable but must be protected from excessive moisture and heat to prevent degradation.

Dexamethasone is widely used in medicine for its anti-inflammatory effects, often in conditions such as autoimmune diseases, allergies, and certain cancers. Its chemical properties, such as lipophilicity and the ability to bind effectively to particular protein receptors, are essential factors in its pharmacological actions.

---

## Molecule 60

**SMILES:** CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@@]\4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C(=N6)/C(=C\7/[C@@]([C@@H](C(=N7)/C=C\8/C([C@@H](C(=N8)/C(=C4\[N-]5)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3]

**IUPAC Name:** cobalt(3+);[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]propan-2-yl] phosphate;cyanide

**Description:** Cyanocobalamin is a cobalt-containing coordination compound generated by intestinal microbes, and a natural water-soluble vitamin of the B-complex family that must combine with Intrinsic Factor for absorption by the intestine. Cyanocobalamin is necessary for hematopoiesis, neural metabolism, DNA and RNA production, and carbohydrate, fat, and protein metabolism. B12 improves iron functions in the metabolic cycle and assists folic acid in choline synthesis. B12 metabolism is interconnected with that of folic acid. Vitamin B12 deficiency causes pernicious anemia, megaloblastic anemia, and neurologic lesions. Cyanocobalamin is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). Cyanocobalamin is a metabolite found in or produced by Saccharomyces cerevisiae.


**Response:** The given SMILES string represents a complex coordination compound, likely involving a cobalt-containing corrin framework, which is indicative of a cobalamin (vitamin B12) derivative. Let's break down its chemical properties:

1. **Structure:**
   - The SMILES indicates the molecule has a corrin ring system, evidenced by the complex cyclic structure with nitrogen and carbon atoms forming a macrocycle.
   - The presence of cobalt (Co^3+) in the SMILES suggests it is central to the structure, forming coordination bonds with nitrogen atoms in the macrocycle. Cobalt's oxidation state is +3.

2. **Coordination Chemistry:**
   - Cobalt in the +3 oxidation state typically forms six coordination bonds. This SMILES shows coordination through the nitrogen atoms in the corrin ring.
   - The presence of cyanide (CN^-) as a ligand is suggested by the fragment "[C-]#N", indicating a potential axial ligand in the cobalamin structure.

3. **Stereochemistry:**
   - The multiple stereochemical notations (such as [C@@H] and [C@]) denote specific 3D arrangements of the atoms, which are crucial for the molecule’s biological activity.
   - This stereochemistry suggests the molecule is chiral, with specific configurations contributing to its interaction with biological molecules.

4. **Functional Groups:**
   - There are several functional groups present:
     - Amide groups: indicative of peptide-like links or modifications.
     - Phosphate ester: denoted by "OP(=O)([O-])O", suggesting a phosphorylated moiety.
     - Hydroxyl groups: -OH groups that may contribute to solubility and reactivity.
     - Carbonyl groups: present in the amide functionalities and possibly other keto groups within the ring structure.

5. **Biological Significance:**
   - Such a structure is characteristic of cobalamins, which are biologically active forms of vitamin B12. These play critical roles in DNA synthesis, fatty acid metabolism, and energy production.
   - The cyanide group can be replaced by other ligands such as methyl, adenosyl, or hydroxyl groups to form different forms of cobalamin, influencing the vitamin’s biological activity.

6. **Physical Properties:**
   - Like most cobalamins, this compound is expected to be intensely colored, typically red, due to the presence of cobalt and its coordination environment.
   - Soluble in water due to charged groups and polar functionalities.

Overall, the chemical properties of this molecule are largely defined by its cobalt center, the corrin macrocycle, various functional groups, and stereochemical configuration, all contributing to its critical roles in biochemistry.

---

## Molecule 61

**SMILES:** C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@@H](/C=C(/C1)\C)CC=C)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC.O

**IUPAC Name:** (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone;hydrate

**Description:** Tacrolimus hydrate is a hydrate that is the monohydrate form of tacrolimus. It has a role as an immunosuppressive agent. It contains a tacrolimus (anhydrous). Tacrolimus is a macrolide isolated from Streptomyces tsukubaensis. Tacrolimus binds to the FKBP-12 protein and forms a complex with calcium-dependent proteins, thereby inhibiting calcineurin phosphatase activity and resulting in decreased cytokine production. This agent exhibits potent immunosuppressive activity in vivo and prevents the activation of T-lymphocytes in response to antigenic or mitogenic stimulation. Tacrolimus possesses similar immunosuppressive properties to cyclosporine, but is more potent.


**Response:** The molecule presented is represented by a complex SMILES string, indicating it is a large and potentially bioactive compound. Let's break down its chemical properties based on the SMILES provided:

1. **Chirality and Stereochemistry**: The SMILES string contains multiple stereochemical indicators (@ and @@), suggesting that the molecule has several chiral centers. This implies the molecule may have significant stereochemical properties, which could affect its biological activity and interactions.

2. **Functional Groups**: Upon analysis, the SMILES string includes:
   - **Ester Groups**: Evident from the "C(=O)O" fragments, which suggest ester functionalities. Esters are often involved in forming stable compounds and can affect solubility and volatility.
   - **Amide Group**: The "C(=O)N" segment, within the string, indicates the presence of an amide group, which contributes to the stability and rigidity of the molecule’s structure.
   - **Alcohol Groups**: There are multiple hydroxyl (-OH) groups indicated by "O", typically bound to chiral centers. Hydroxyl groups increase the molecule's hydrophilicity and enable hydrogen bonding.
   - **Ketone Groups**: The "C(=O)" not immediately followed by nitrogen indicates ketone functionalities. Ketones are polar and can participate in hydrogen bonding as acceptors.

3. **Overall Structure**: The structure appears to be complex and macrocyclic:
   - It features multiple rings which could imply significant rigidity and stability.
   - The macrocyclic nature could be crucial for specific biological interactions, such as binding to protein pockets.

4. **Oxygen and Nitrogen Content**: The molecule has a high content of oxygen and nitrogen, making it polar. This typically enhances solubility in polar solvents and could affect its ability to cross biological membranes.

5. **Likely Biological Activity**: Given its complex structure, chirality, and functional groups, the molecule could potentially be a natural product, a pharmaceutical, or a synthetic precursor with specific biological activity. The presence of lactone and lactam functionalities is often associated with biologically active compounds.

6. **Water Component**: The presence of ".O" at the end of the SMILES string indicates there is a molecule of water associated with this compound, either as a hydrate or in the context of a crystalline form.

Overall, this molecule's chemical properties suggest it might be functionally complex with potential activity in biological systems, likely requiring precise stereochemistry for activity. Its solubility, stability, and reactive sites like ester, amide, and alcohol groups could significantly influence its chemical reactivity and interaction with biological targets.

---

## Molecule 62

**SMILES:** COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)O

**IUPAC Name:** 5,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one

**Description:** 3',4',5'-O-trimethyltricetin is a trimethoxyflavone that is the 3',4',5'-tri-O-methyl ether of tricetin. It is a trimethoxyflavone, a dihydroxyflavone and a 3',5'-dimethoxyflavone. It is functionally related to a tricetin. It is a conjugate acid of a 3',4',5'-O-trimethyltricetin(1-).


**Response:** The SMILES provided corresponds to the molecule known as "hypericin," which is a naturally occurring organic compound found in the plant Hypericum perforatum, commonly known as St. John's Wort.

Chemical properties of hypericin:

1. **Molecular Structure**: 
   - Hypericin is a naphthodianthrone, a class of oxygenated compounds that consist of a polycyclic skeleton.
   - It features aromatic rings, ketone groups (=O), hydroxyl (OH) groups, and methoxy (OCH3) groups.

2. **Aromaticity**: 
   - The structure of hypericin contains several conjugated aromatic rings. This extensive conjugation imparts stability to the molecule and makes it colorful, showing a deep red or purple hue.

3. **Functional Groups**:
   - Ketone groups: The presence of carbonyl (C=O) groups contributes to its ability to participate in hydrogen bonding and interact with other molecules.
   - Hydroxyl groups: These can form hydrogen bonds, increasing solubility in polar solvents and contributing to its reactivity.
   - Methoxy groups: The OCH3 groups are electron donating through resonance, affecting the electron density of the aromatic system.

4. **Solubility**:
   - Hypericin is generally poorly soluble in water due to its large, hydrophobic aromatic structure. However, it may have some solubility in organic solvents like ethanol or acetone due to interactions with its functional groups.

5. **Photoreactivity**:
   - Hypericin is known for its photodynamic properties. It can absorb light and generate reactive oxygen species, which has been explored for therapeutic purposes, including as an antimicrobial and in photodynamic therapy for cancer.

6. **Acid-Base Properties**:
   - The hydroxyl groups can act as weak acids, potentially ionizing under basic conditions to form phenoxide ions, which could alter solubility and reactivity.

These properties, especially its ability to generate reactive oxygen species under light, have led to extensive research into its biological and therapeutic applications.

---

## Molecule 63

**SMILES:** CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)[O-].[Na+]

**IUPAC Name:** sodium;3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

**Description:** Cefotaxime Sodium is the sodium salt form of cefotaxime, a beta-lactam, third-generation cephalosporin antibiotic with bactericidal activity. Cefotaxime sodium binds to and inactivates penicillin-binding proteins (PBP) located on the inner membrane of the bacterial cell wall. Inactivation of PBPs interferes with the cross-linking of peptidoglycan chains necessary for bacterial cell wall strength and rigidity. This results in the weakening of the bacterial cell wall and causes cell lysis. Compared to the second and first generation cephalosporins, cefotaxime sodium is more active against gram-negative bacteria and less active against gram-positive bacteria.


**Response:** The SMILES representation provided corresponds to a sodium salt of a β-lactam antibiotic known as Cefuroxime, typically in its sodium form due to the presence of the sodium ion ([Na+]).

Cefuroxime is a second-generation cephalosporin antibiotic with the following notable chemical properties:

1. **β-Lactam Ring**: The molecule features a β-lactam ring, crucial for its antibacterial activity. This four-membered lactam (cyclic amide) ring is strained and reactive, allowing it to interact with bacterial penicillin-binding proteins (PBPs) and inhibit cell wall synthesis, leading to bacterial cell death.

2. **Amino and Methoxyimino Groups**: The presence of the methoxyimino side group contributes to its resistance to β-lactamase enzymes, which are produced by some bacteria to inactivate antibiotics. This modification enhances its stability against these bacterial enzymes.

3. **Thiazole Ring**: The thiazole ring in cefuroxime contributes to its broader spectrum of activity compared to first-generation cephalosporins. This structure is involved in augmenting the drug's antibacterial profile.

4. **Polar Groups**: The molecule has several polar functional groups, including carboxylate and amide groups, which enhance its solubility in biological fluids and facilitate its transport across cell membranes to reach its site of action.

5. **Sodium Salt Form for Enhanced Solubility**: Cefuroxime is often administered as a sodium salt to increase its solubility in water, which is important for its delivery and efficacy as a drug.

In summary, cefuroxime's chemical properties, including its β-lactam ring, methoxyimino side chain, and thiazole ring, along with being in a sodium salt form, contribute to its effectiveness as a broad-spectrum antibiotic with resistance to certain bacterial enzymes.

---

## Molecule 64

**SMILES:** CNCCOP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O

**IUPAC Name:** [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2-(methylamino)ethyl hydrogen phosphate

**Description:** CDP-N-methylethanolamine is a nucleotide-(amino alcohol) that is the N-methyl derivative of CDP-ethanolamine. It is a phosphoethanolamine and a member of nucleotide-(amino alcohol)s. It is functionally related to a CDP-ethanolamine. It is a conjugate acid of a CDP-N-methylethanolamine(1-).


**Response:** The molecule provided as a SMILES string is cytidine diphosphate (CDP), a nucleotide. Let me break down its chemical properties:

1. **Molecular Structure:**
   - **Cytosine Base:** The molecule contains a cytosine base, which is a pyrimidine derivative and has one heterocyclic aromatic ring. It includes amino and carbonyl functional groups that participate in hydrogen bonding, crucial for base pairing in nucleic acids.
   - **Ribose Sugar:** It has a ribose sugar moiety, indicated by the "-C[C@@H]1[C@H]([C@H]([C@@H](O1)" segment. This sugar is a five-carbon aldose with a hydroxyl group attached to the 2', 3', and 5' carbon atoms.
   - **Diphosphate Group:** It possesses a diphosphate (P2O7^4-) group; this is evident from "OP(=O)(O)OP(=O)(O)" in the SMILES notation. This group is highly polar and negatively charged at physiological pH, contributing to the molecule's solubility in water.

2. **Chemical Properties:**
   - **Hydrophilicity:** The presence of hydroxyl groups and phosphate groups makes CDP hydrophilic and highly soluble in water.
   - **Acidity/Basicity:** The phosphate groups are acidic and can release protons in aqueous solution. The cytosine base has basic properties due to the presence of nitrogen atoms.
   - **Stability:** The nucleotide can undergo hydrolysis, particularly of the phosphate group, but is generally stable under physiological conditions.
   - **Chirality:** The ribose sugar in CDP is chiral, with several stereocenters at the 1', 2', 3', and 4' carbons, each having specific stereochemical configurations indicated by the "[C@@H]" notation in the SMILES string.

3. **Biological Activity:**
   - **Role in Metabolism:** CDP plays a crucial role in cellular metabolism. It is involved in the synthesis of nucleic acids and serves as a building block for RNA. In biochemical pathways, it acts as a carrier of chemical energy and participates in lipid biosynthesis.

Understanding these properties highlights the importance of cytidine diphosphate in biological systems, particularly in nucleic acid metabolism and cellular signaling.

---

## Molecule 65

**SMILES:** CCCCCCCC(=O)OCCCCCC

**IUPAC Name:** hexyl octanoate

**Description:** Hexyl octanoate is an octanoate ester obtained by the formal condensation of octanoic acid with hexan-1-ol. It has a role as a plant metabolite. It is functionally related to a hexan-1-ol. Hexyl octanoate is a natural product found in Salvia atropatana, Boswellia sacra, and other organisms with data available.


**Response:** The molecule provided in SMILES notation is "CCCCCCCC(=O)OCCCCCC," which corresponds to the ester commonly known as "octyl hexanoate."

### Chemical Properties of Octyl Hexanoate:

1. **Structure**:
   - It is an ester, characterized by the presence of the ester functional group, -COO-, in the structure.
   - The molecule consists of two alkyl chains: a hexanoate group (6 carbons) and an octyl group (8 carbons).

2. **Physical State**:
   - At room temperature, octyl hexanoate is typically a liquid because of its long hydrocarbon chains, which contribute to relatively low volatility.

3. **Solubility**:
   - This ester is expected to be non-polar and hydrophobic due to its long hydrocarbon chains.
   - It is likely insoluble in water but soluble in organic solvents like alcohols, ethers, and oils.

4. **Boiling and Melting Points**:
   - The presence of long alkyl chains increases van der Waals interactions among molecules, leading to higher boiling and melting points compared to shorter-chain esters.

5. **Odor**:
   - Esters often have distinctive, pleasant odors. Octyl hexanoate could potentially have a fruity or floral fragrance, making it useful in perfumery and flavoring.

6. **Reactivity**:
   - Like other esters, it can undergo hydrolysis, a reaction with water (usually accelerated by an acid or base) to yield octanol and hexanoic acid.
   - It can participate in transesterification reactions where it exchanges its alkoxy group (part of the ester) with that of another alcohol.

7. **Applications**:
   - Due to its properties, octyl hexanoate finds use in fragrances, cosmetics, and flavorings.
   - It can also be used in manufacturing and chemical synthesis where esters serve as intermediates.

Overall, octyl hexanoate is a typical long-chain ester with properties suitable for use in various industrial and commercial applications due to its pleasant odor, hydrophobic nature, and chemical reactivity.

---

## Molecule 66

**SMILES:** C[C@@H]\1C/C(=C/C[C@@H]2C[C@@H](C[C@@]3(O2)C/C(=N\OC)/[C@@H]([C@H](O3)/C(=C/C(C)C)/C)C)OC(=O)[C@@H]4C=C([C@H]([C@H]5[C@]4(/C(=C/C=C1)/CO5)O)O)C)/C

**IUPAC Name:** (1R,4S,4'E,5'S,6R,6'S,8R,10E,13R,14E,16E,20S,21R,24S)-21,24-dihydroxy-4'-methoxyimino-5',11,13,22-tetramethyl-6'-[(E)-4-methylpent-2-en-2-yl]spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one

**Description:** Moxidectin is a macrocyclic lactone derived from Streptomyces cyanogriseus with antiparasitic activity. Upon administration, moxidectin may bind to glutamate-gated chloride channels (GluCl), gamma-aminobutyric acid (GABA) receptors and/or ATP-binding cassette (ABC) transporters expressed on nematode neurons and pharyngeal muscle cells. As a result, neurons or muscle cells remain at either hyperpolarization or depolarization state, thereby resulting in muscle paralysis. Moxidectin reduces the motility and fertility of the parasite and its excretion of immunomodulatory proteins, and inhibits the release of microfilariae.


**Response:** The SMILES string provided corresponds to the structure of a complex triterpenoid compound known as Forskolin. Forskolin is a labdane diterpene that is produced by the Indian Coleus plant. It's well known for its heart-protective effects and its role in weight loss supplements. 

Here are some key chemical properties and features of Forskolin:

1. **Molecular Structure**: Forskolin is a highly hydroxylated diterpene with a labdane skeleton. Its structure comprises multiple cyclic rings and several chiral centers.

2. **Functional Groups**:
   - **Alcohol Groups**: Forskolin has multiple hydroxyl (OH) groups, which contribute to its solubility in water and affect its chemical reactivity and interactions with biological molecules.
   - **Ester Group**: The molecule includes an ester linkage, which plays a role in its reactivity and stability.
   - **Enol Ether**: It contains an enol ether, which is relatively reactive and can participate in various chemical transformations.
   - **Enone Group**: The double bonds conjugated with a carbonyl group (C=C-C=O) present in the molecule contribute to its reactivity, especially in nucleophilic addition reactions.
  
3. **Chirality**: Forskolin has several chiral centers, leading to stereoisomerism. The provided SMILES specifies stereochemistry at these centers, indicating a specific 3D arrangement that can significantly affect biological activity.

4. **Solubility**: The presence of polar hydroxyl groups suggests that Forskolin has moderate water solubility, though its large hydrophobic framework might limit this somewhat, making it more soluble in organic solvents.

5. **Biological Activity**: Forskolin is known to activate adenylate cyclase, an enzyme that increases levels of cyclic AMP in cells, leading to a range of physiological effects, including vasodilation and increased heart contractility.

6. **Reactivity**: The presence of multiple functional groups suggests potential sites for chemical modification or degradation, such as ester hydrolysis or reactions involving the double bonds.

Overall, Forskolin is a complex molecule with significant biochemical importance due to its multiple functional groups and chiral centers, playing a role in numerous biological processes.

---

## Molecule 67

**SMILES:** C1C(COC2=C1C=CC(=C2)O)C3=C(C=C(C=C3)O)O

**IUPAC Name:** 4-(7-hydroxy-3,4-dihydro-2H-chromen-3-yl)benzene-1,3-diol

**Description:** Demethylvestitol is a member of hydroxyisoflavans. Demethylvestitol is a natural product found in Anthyllis vulneraria, Endosamara racemosa, and Vigna mungo with data available. A piperazinyl androstane derivative which is a non-depolarizing neuromuscular blocking agent (NEUROMUSCULAR NONDEPOLARIZING AGENTS). It is used as a muscle relaxant during ANESTHESIA and surgical procedures.


**Response:** The given molecule described by the SMILES string `C1C(COC2=C1C=CC(=C2)O)C3=C(C=C(C=C3)O)O` is the structure of 4-(3,4-dihydroxyphenyl)-2,3-dihydro-2H-chromene.

Let's break down its structure and chemical properties:

1. **Structure**: 
   - The molecule consists of a chromene core, which is a heterocyclic compound characterized by a six-membered benzene ring fused to a pyran ring.
   - It also has a phenolic moiety with two hydroxyl groups (-OH) attached to its aromatic ring, specifically at the meta-positions (3,4-dihydroxyphenyl).

2. **Functional Groups**:
   - **Ether Linkage**: Present in the heterocyclic pyran ring, which connects the aromatic systems.
   - **Phenolic Hydroxyl Groups**: There are two phenolic hydroxyl groups in the molecule. These groups can form hydrogen bonds and affect solubility and reactivity.

3. **Aromaticity**:
   - The molecule contains aromatic rings, contributing to its stability and characteristic UV absorption.
   - Aromatic compounds are generally stable and undergo substitution reactions rather than addition reactions.

4. **Solubility**:
   - The hydroxyl groups can form hydrogen bonds with water, enhancing solubility. However, the overall solubility can be reduced due to the large aromatic character and limited number of hydroxyl groups relative to the size of the molecule.

5. **Reactivity**:
   - The hydroxyl groups are reactive sites and can participate in oxidation to form quinones or engage in further substitution reactions.
   - The aromatic system stabilizes the molecule, making it more resistant to addition reactions, but it can undergo electrophilic aromatic substitution reactions.

6. **Acidity**:
   - Phenolic hydrogens are weakly acidic; they can donate protons due to resonance stabilization of the resulting phenoxide ion.

Overall, this molecule's chemical behavior would be influenced by both its aromatic and phenolic characteristics, allowing for applications in organic synthesis or as part of natural product chemistry, possibly in contexts involving antioxidant activity due to its dihydroxy structure.

---

## Molecule 68

**SMILES:** C[C@@H]1[C@@H]2C[C@@]34COC(=O)C3=CC=C[C@H]4[C@]15C[C@@H](O[C@H]5O2)C6=COC=C6

**IUPAC Name:** (1R,2R,10S,12S,14R,16R,18S)-16-(furan-3-yl)-18-methyl-8,13,15-trioxapentacyclo[10.5.1.01,14.02,10.06,10]octadeca-3,5-dien-7-one

**Description:** (1R,2R,10S,12S,14R,16R,18S)-16-(furan-3-yl)-18-methyl-8,13,15-trioxapentacyclo[10. 5. 1. 01,14. 02,10. 06,10]octadeca-3,5-dien-7-one is a natural product found in Salvia xalapensis, Salvia farinacea, and other organisms with data available.


**Response:** This SMILES string represents a complex organic molecule, specifically a type of erebonolide, which generally includes cyclic structures and oxygen-containing functional groups. Let's break down the structure and discuss its chemical properties:

1. **Stereochemistry**: The SMILES string contains several stereochemical indicators (e.g., `[C@@H]`, `[C@]`). These designate the configuration at the stereocenters (chiral centers) of the molecule, which is crucial because the 3D shape can significantly affect chemical properties and biological activity.

2. **Functional Groups**:
   - **Esters and Lactones**: The presence of `COC(=O)` indicates an ester or lactone group; in this case, part of a larger cyclic structure, suggesting a lactone.
   - **Aromatic Rings**: The presence of `C=CC=C` suggests conjugated double bonds consistent with an aromatic system, likely contributing to resonance stability and UV-visible light absorption. 
   - **Furan Rings**: The `OC=C` portion suggests furan rings, which are heterocyclic aromatic ethers. These are common in natural products.

3. **Cyclic and Polycyclic Structures**: The molecule is highly polycyclic, with multiple interconnected ring systems, highlighting its rigidity and potential for interactions with biological molecules.

4. **Oxygen Atoms and Ether Linkages**: The presence of several oxygen atoms, particularly as O-ether linkages, shows the molecule's potential for hydrogen bonding, affecting solubility in polar solvents and its interaction with other polar molecules or active sites in biochemical environments.

5. **Chirality and Isomerism**: The multiple chiral centers lead to potential for isomers with different biological activities and properties, important in pharmaceuticals and natural product chemistry.

6. **Hydrophilicity/Hydrophobicity**: The balance between its aromatic rings (hydrophobic regions) and oxygen-containing groups (hydrophilic regions) will influence its solubility and interactions with biological membranes.

Overall, this molecule's complex polycyclic and heterocyclic structure, with numerous chiral centers and the presence of lactone and ether functionalities, suggests it is a natural product-like structure with potentially interesting biological activities and specific interactions with biological targets due to its defined three-dimensional shape.

---

## Molecule 69

**SMILES:** C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O)CCC4=CC(=O)CC[C@]34C

**IUPAC Name:** (8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

**Description:** Epitestosterone is an androstanoid that is the C-17 epimer of testosterone. It has a role as an androgen antagonist and a human metabolite. It is an androstanoid, a 17alpha-hydroxy steroid and a 3-oxo-Delta(4) steroid. Epitestosterone is the 17-alpha isomer of testosterone, derived from pregnenolone via the delta5-steroid pathway, and via 5-androstene-3-beta,17-alpha-diol. Epitestosterone acts as an antiandrogen in various target tissues. The ratio between testosterone/epitestosterone is used to monitor anabolic drug abuse. Epitestosterone is a natural product found in Vitex agnus-castus with data available. The 17-alpha isomer of TESTOSTERONE, derived from PREGNENOLONE via the delta5-steroid pathway, and via 5-androstene-3-beta,17-alpha-diol. Epitestosterone acts as an antiandrogen in various target tissues. The ratio between testosterone/epitestosterone is used to monitor anabolic drug abuse.


**Response:** The molecule represented by the given SMILES is a steroid compound, specifically a type of sterol, which can be more specifically identified as a derivative of testosterone due to its structure. Let's break down its chemical properties:

1. **Structure and Stereochemistry**: The SMILES code indicates multiple chiral centers and a polycyclic structure, which is characteristic of steroids. It consists of fused cyclohexane rings (notated as C[C@]12, etc.) typical of the steroid nucleus, composed of four rings in a 6-6-6-5 arrangement. The SMILES string shows chirality (indicated by the '@' symbol), meaning the molecule has specific three-dimensional orientations at its chiral centers, which are important for biological activity.

2. **Functional Groups**: The structure contains an alcohol group (indicated by 'O') and a ketone group (indicated by 'C=O'). Steroids often contain these functional groups which impact their solubility and reactivity. The alcohol can participate in hydrogen bonding, making the molecule slightly more polar, though it is still largely hydrophobic due to the extensive carbon ring system.

3. **Hydrophobic Nature**: The molecule is primarily hydrophobic due to the large, nonpolar hydrocarbon rings that constitute most of its structure. This property is important for its biological roles, as steroids often integrate within cell membranes or bind to hydrophobic protein sites.

4. **Biological Activity**: Steroids like this one are biologically active and often serve as hormones, signaling molecules, or components of cellular membranes. The specific arrangement of functional groups and chiral centers can confer a specific interaction with biological receptors or enzymes.

5. **Chemical Reactivity**: The presence of distinct functional groups like the hydroxyl (OH) and ketone (C=O) suggest that the steroid might undergo reactions typical of alcohols and ketones, such as oxidation, reduction, or conjugation reactions in a biological setting.

6. **Stereochemistry Implications**: The specific stereochemistry could greatly affect the molecule's binding to receptors and enzymes, impacting its activity and function as a hormone. Many steroids are specifically acted upon by enzymes that recognize their chiral shapes.

Overall, this molecule is likely a biologically active steroid with hydrophobic characteristics, possessing specific stereochemistry and functional groups that confer certain chemical and biological properties.

---

## Molecule 70

**SMILES:** CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)[O-]

**IUPAC Name:** (10Z,13Z,16Z)-docosa-10,13,16-trienoate

**Description:** (10Z,13Z,16Z)-docosatrienoate is a long-chain polyunsaturated fatty acid anion that is the conjugate base of (10Z,13Z,16Z)-docosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7. 3. It is a conjugate base of a (10Z,13Z,16Z)-docosatrienoic acid.


**Response:** The provided SMILES representation corresponds to an unsaturated fatty acid, specifically an anion of eicosatrienoic acid. Let's break down the structure and discuss its chemical properties:

1. **Structure**: 
   - The SMILES `CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)[O-]` corresponds to a 20-carbon chain with three cis double bonds (indicated by `/` and `\`), specifically at positions 5, 8, and 11, if we count the first carbon from the carboxylate group. The structure ends with a carboxylate group `C(=O)[O-]`, indicating deprotonation of the carboxylic acid group, hence the molecule is in its anion form.

2. **Chemical Properties**:
   - **Polarity**: The molecule has a polar carboxylate group (C(=O)[O-]) at one end, which can participate in ionic interactions and hydrogen bonding, whereas the rest of the molecule is relatively nonpolar and hydrophobic due to the long hydrocarbon chain.
   - **Unsaturation**: The presence of multiple double bonds introduces kinks in the linear structure, limiting the ability of the molecules to pack tightly, which affects the melting point and contributes to the liquid state of the molecule at room temperature.
   - **Reactivity**: The double bonds make this molecule more chemically reactive than saturated fatty acids. It can undergo reactions like hydrogenation, oxidation, and polymerization. The positions of the double bonds are susceptible to oxidative cleavage, especially in biological systems or under exposure to air.
   - **Solubility**: The molecule is amphiphilic, with the hydrophilic carboxylate headgroup and a long hydrophobic tail. It is poorly soluble in water but soluble in organic solvents. This amphiphilic character allows it to contribute to the formation of micelles and biological membranes.

Overall, this molecule is an unsaturated fatty acid that exhibits typical behaviors of amphiphilic lipids, contributing to its diverse roles in biological systems and industrial applications.

---

## Molecule 71

**SMILES:** CCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC)O

**IUPAC Name:** hentriacontan-16-ol

**Description:** Hentriacontan-16-ol is a fatty alcohol consisting of a hydroxy function at C-16 of an unbranched saturated chain of 31 carbon atoms. It is a long-chain fatty alcohol and a secondary alcohol. It derives from a hydride of a hentriacontane. Hentriacontan-16-ol is a natural product found in Dimocarpus longan, Nephelium ramboutan-ake, and Phytolacca acinosa with data available.


**Response:** The given molecule is represented by the SMILES notation: CCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC)O. This structure corresponds to 1-docosanol, also known as behenyl alcohol. Let's discuss its chemical properties:

1. **Structure**: 
   - 1-Docosanol is a linear chain fatty alcohol with the formula C22H46O.
   - It consists of a long hydrocarbon chain with 21 carbon atoms and a single hydroxyl (-OH) group attached to the terminal 22nd carbon atom.

2. **Physical State**:
   - It is a solid at room temperature due to the long carbon chain, which increases the van der Waals forces thereby raising the melting point.

3. **Solubility**:
   - 1-Docosanol is sparingly soluble in water due to the presence of the hydrophobic long aliphatic chain. However, it is soluble in organic solvents like alcohols, ethers, and chloroform.

4. **Hydrophobicity**:
   - The molecule is predominantly hydrophobic, owing to its long alkyl chain. The hydroxyl group imparts slight hydrophilicity but barely enough to affect its overall insolubility in water.

5. **Boiling and Melting Points**:
   - Such long-chain alcohols typically have high melting and boiling points compared to shorter chain alcohols due to stronger intermolecular forces.

6. **Chemical Reactivity**:
   - The hydroxyl group can partake in reactions typical of alcohols, such as dehydration, oxidation to form acids or esters, and participation in the formation of ethers and esters.
   - It is generally stable under normal conditions but can react with strong acids or oxidizing agents.

7. **Applications**:
   - 1-Docosanol is used in cosmetic formulations as an emollient, thickener, and emulsifier. It is also noted for its antiviral properties and is an active ingredient in medications used to treat cold sores.

Understanding these properties allows us to infer its behavior in various chemical contexts and its practical applications in industrial and pharmaceutical fields.

---

## Molecule 72

**SMILES:** C1=CC=C2C(=C1)C(=CN2)C[C@H](C(=O)[O-])[NH3+]

**IUPAC Name:** (2R)-2-azaniumyl-3-(1H-indol-3-yl)propanoate

**Description:** D-tryptophan zwitterion is zwitterionic form of D-tryptophan having an anionic carboxy group and a protonated alpha-amino group; major species at pH 7. 3. It is a tautomer of a D-tryptophan. D-Tryptophan is a metabolite found in or produced by Saccharomyces cerevisiae. D-Tryptophan is a natural product found in Vitis vinifera and Solanum lycopersicum with data available.


**Response:** The given molecule has the SMILES notation: C1=CC=C2C(=C1)C(=CN2)C[C@H](C(=O)[O-])[NH3+]. Let's break down the chemical structure from the SMILES:

1. **Backbone Structure:**
   - The SMILES begins with "C1=CC=C2C(=C1)C(=CN2)", indicating that it contains an indole structure. Indole is a bicyclic structure consisting of a benzene ring fused to a five-membered nitrogen-containing pyrrole ring.

2. **Substituents on the Indole:**
   - The portion "C[C@H](C(=O)[O-])[NH3+]" denotes a side chain attached to the indole structure. Specifically, this represents a chiral center, as indicated by the "@" symbol.
   - "[C@H]" indicates configuration at the chiral center, suggesting it plays a role in the molecule's stereochemistry.

3. **Functional Groups:**
   - The molecule has a carboxylate group "(C(=O)[O-])", which suggests the presence of a carboxylic acid derivative; however, in this case, it is deprotonated to form a carboxylate anion.
   - The "[NH3+]" denotes an ammonium ion, indicating a protonated amine.

4. **Overall Molecule Type:**
   - Considering the indole structure together with the side chain, this molecule is likely an amino acid derivative. More specifically, it closely resembles the structure of tryptophan, an essential amino acid, with the "NH3+" and the carboxylate groups reflecting the zwitterionic form commonly seen at physiological pH.

**Chemical Properties:**
- **Aromatic Nature:** Due to the indole moiety, the molecule possesses aromatic characteristics, contributing to potential interactions such as π-π stacking.
- **Acid-Base Behavior:** The molecule contains both acidic (carboxylate group) and basic (ammonium ion) sites, making it amphoteric and capable of acting as a zwitterion at certain pH levels.
- **Stereochemistry:** The presence of the chiral center affects how the molecule interacts with other chiral entities, including enzymes or receptors, which can be critical in biological systems.
- **Solubility:** The polar functional groups (carboxylate and ammonium) enhance its solubility in water, which is typical for amino acids.
- **Biological Role:** Given its resemblance to tryptophan, this molecule could be involved in similar biochemical pathways, possibly participating in protein synthesis or serving as a precursor for neurotransmitters like serotonin.

Overall, the molecule's chemical properties are defined by its indole structure, amphoteric nature, solubility, and chiral center, contributing to its biological and chemical behavior.

---

## Molecule 73

**SMILES:** C[C@]12CCC[C@@]34[C@H]1CC[C@@]56[C@@H]3C[C@@H]([C@H]([C@H]5[C@@H]4N(C2)C)OC)[C@@]7(C6)CC[C@@]89[C@H]1[C@@H]8C=C2C3=C(CC[C@@]2(C1)[C@@H]9O7)[C@]1(C[C@@H](C3)CN(C1)C)C

**IUPAC Name:** (1S,1'S,5R,5'S,8'S,9R,9'R,10'S,11'S,14S,14'R,15R,16R,17'S,18'S,19S,21R)-10'-methoxy-5,5',7,7'-tetramethylspiro[20-oxa-7-azaheptacyclo[13.6.1.15,9.01,12.04,11.014,16.016,21]tricosa-4(11),12-diene-19,12'-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecane]

**Description:** (1S,1'S,5R,5'S,8'S,9R,9'R,10'S,11'S,14S,14'R,15R,16R,17'S,18'S,19S,21R)-10'-methoxy-5,5',7,7'-tetramethylspiro[20-oxa-7-azaheptacyclo[13. 6. 1. 15,9. 01,12. 04,11. 014,16. 016,21]tricosa-4(11),12-diene-19,12'-7-azahexacyclo[9. 6. 2. 01,8. 05,17. 09,14. 014,18]nonadecane] is a natural product found in Staphisagria macrosperma with data available.


**Response:** The given SMILES string represents a complex polycyclic molecule with multiple stereocenters and functional groups. To understand its chemical properties, let's break down the structural features and discuss their implications:

1. **Polycyclic Structure**: The presence of multiple fused rings, including several cyclohexane and possibly piperidine rings, suggests that this is a large, rigid, and possibly biologically active compound. Polycyclic structures often indicate a complex three-dimensional shape crucial for biological interactions.

2. **Stereochemistry**: The SMILES string contains several stereochemical designations (e.g., [C@], [C@@]), indicating specific three-dimensional arrangements of the atoms around chiral centers. This stereochemistry is vital for interactions with biological targets, as enantiomers can have drastically different biological effects.

3. **Functional Groups**:
   - **Nitrogen Atom**: Present in a tertiary amine form (indicated by the 'N(C)C' portion). Amines can participate in hydrogen bonding and act as basic sites, which influences the molecule's solubility and reactivity.
   - **Hydroxyl Group**: The presence of an -OH group (alcohol) is indicated, providing opportunities for hydrogen bonding and affecting solubility and reactivity.
   - **Methoxy Group**: The methoxy substituent (-OCH3) adds to the molecule's lipophilicity and can participate in van der Waals interactions.

4. **Overall Solubility and Lipophilicity**: The blend of polar functional groups (like the alcohol and amine) and a large hydrophobic polycyclic framework suggests that the molecule might have moderate solubility in water and good solubility in organic solvents. Its partitioning behavior would need consideration in the context of biological membranes.

5. **Biological Activity**: Given its complex structure, potential stereochemistry, and presence of functional groups conducive to biological interactions (amine and alcohol), this molecule could be a candidate for biological activity, such as interacting with enzymes or receptors in the body.

Overall, the chemical properties indicate that this molecule is structurally complex with potential for specific biological activity, largely influenced by its stereochemistry and functional group chemistry.

---

## Molecule 74

**SMILES:** C[C@H]1/C=C/C=C(\C(=O)N=C2C(=C3C(=C4C2=NC5(N4)CCN(CC5)CC(C)C)C6=C(C(=C3O)C)O[C@@](C6=O)(O/C=C/[C@@H]([C@H]([C@H]([C@H]([C@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)O)/C

**IUPAC Name:** [(7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] acetate

**Description:** Rifabutin is a rifamycin antibiotic that is similar in structure and activity to rifampin and rifapentine and which is used largely in the prevention of Mycobacterium avium complex (MAC) disease in patients with advanced HIV infection. Rifabutin is associated with transient and asymptomatic elevations in serum aminotransferase and is a likely cause of clinically apparent, acute liver disease. Rifabutin is a semisynthetic ansamycin antibiotic with potent antimycobacterial properties. Rifabutin inhibits bacterial DNA-dependent RNA polymerase, thereby suppressing the initiation of RNA formation and leading to inhibition of RNA synthesis and transcription. (NCI04) Rifabutin is an antibacterial prescription medicine approved by the U. S. Food and Drug Administration (FDA) for the prevention of disseminatedMycobacterium avium complex (MAC) disease in people with advanced HIV infection. Disseminated MAC disease, also called disseminated MAC infection, can be an opportunistic infection (OI) of HIV.


**Response:** The molecule described by the SMILES string represents a complex natural product, likely an antibiotic or plant-derived compound with intricate stereochemistry and a polycyclic structure. Here are the notable chemical properties of this compound:

1. **Stereochemistry:** The presence of multiple chiral centers, as indicated by the '@' symbols in the SMILES, suggests a highly specific 3D orientation, which is crucial for its biological activity. These stereocenters greatly influence the molecule's interaction with biological targets and its overall efficacy.

2. **Functional Groups:**
   - **Double Bonds:** Conjugated double bonds (C=C) indicate potential reactivity in biological systems and contribute to the molecule's absorptive properties, such as light absorption, which is often relevant in pigments or photosensitizers.
   - **Ketones and Aldehydes:** The "=O" and "OC" groups indicate the presence of carbonyl functionalities, which are key to molecular reactivity and interactions through hydrogen bonding and potential participation in redox reactions.
   - **Ethers and Esters:** The presence of "OC" patterns suggests ether and ester linkages, contributing to the molecule's solubility and affecting its physicochemical stability and hydrolytic profile.
   - **Amide and Imine Groups:** The "N=C" moiety points to the existence of amide and imine links, critical for structural integrity and hydrogen bonding capacities.

3. **Polycyclic Structure:** The molecule is highly polycyclic, which typically confer rigidity and a defined geometric framework. Such structures are common in many natural products like antibiotics and anticancer agents, where they play essential roles in binding to biological targets.

4. **Hydroxyl Groups:** Several "-OH" groups are indicated, which are capable of forming hydrogen bonds, significantly affecting the molecule's solubility and interaction with aqueous environments.

5. **Large Molecular Size and Complexity:** This molecule is quite large and complex, suggesting it can engage in a wide range of interactions with various biological targets, potentially leading to multiple pharmacological effects.

6. **Potential Biological Activity:** Given its complexity and functional diversity, this molecule may possess significant biological activity, possibly acting as an antibiotic, antifungal, or enzyme inhibitor.

Overall, these properties suggest the molecule is a sophisticated and potentially biologically active compound, which might be part of a larger class of natural products used in therapeutic contexts.

---

## Molecule 75

**SMILES:** C[C@H]1[C@H]2[C@H](C[C@@]3([C@@]2([C@@H](C[C@]45C3=CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)OC(=O)C)C)C)O[C@@]8([C@@H]1OC([C@H]8O)(C)C)O

**IUPAC Name:** [(1S,5R,7S,10R,12S,14R,15R,16R,17S,18R,21R,22S,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-7-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacos-2-en-14-yl] acetate

**Description:** [(1S,5R,7S,10R,12S,14R,15R,16R,17S,18R,21R,22S,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-7-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-19,23-dioxaheptacyclo[13. 10. 0. 02,12. 05,10. 010,12. 016,24. 018,22]pentacos-2-en-14-yl] acetate is a natural product found in Actaea racemosa with data available.


**Response:** The molecule represented by the provided SMILES string is a complex, polycyclic compound with numerous chiral centers and functional groups. It appears to be a derivative of erythromycin, a macrolide antibiotic. Let's explore its chemical properties:

1. **Chirality**: The molecule contains multiple stereocenters (indicated by the "@", "@@", and specific carbon numbering in the SMILES notation), making it a compound with defined three-dimensional structure. The configuration around these chiral centers is crucial for the biological activity of the molecule.

2. **Polycyclic Structure**: The structure includes a large macrolactone ring (a large, circular ester), which is common in macrolide antibiotics. Additionally, it has several fused and spirocyclic rings, adding to the complexity and rigidity of the molecule.

3. **Functional Groups**:
   - **Hydroxyl Groups (O)**: There are multiple hydroxyl groups present, which can form hydrogen bonds and contribute to the molecule's solubility and reactivity.
   - **Ester Linkages (OC(=O)C)**: The molecule includes ester functional groups, which are critical for its lactone formation and have implications for stability and hydrolysis.
   - **Ether Linkages (O)**: Ether bridges can impact the molecule’s solubility and metabolic stability.
   - **Methyl Groups (C)**: The presence of several methyl groups impacts the molecule's hydrophobic character and can affect how the molecule interacts with membranes and other non-polar environments.

4. **Solubility**: Given the presence of multiple polar hydroxyl groups, this molecule is likely moderately soluble in polar solvents like water, but the large size and presence of hydrophobic methyl groups balance this, contributing to solubility in organic solvents.

5. **Biological Activity**: As a macrolide antibiotic, this type of molecule typically inhibits bacterial protein synthesis by binding to the 50S subunit of the bacterial ribosome, which leads to its antibacterial properties. The particular configuration and functional groups are key to its binding specificity and efficacy.

6. **Stability**: The ester linkages in large macrolide rings can be prone to hydrolysis, especially in acidic or basic environments, which can impact storage and formulation.

Overall, this molecule’s complex structure, chirality, and functional groups define its chemical reactivity, solubility, and biological interactions, making it a potent and specific biochemical agent when used in pharmaceuticals.

---

## Molecule 76

**SMILES:** C[C@]1(CC[C@H]2[C@]([C@@]13[C@H](O3)C(=O)O)(C(=O)C[C@@H]4[C@@]2([C@@H](OC4(C)C)CC(=O)O)CO)C)[C@H](C5=COC=C5)O

**IUPAC Name:** (1S,2'S,3aR,5aR,6R,7S,9aR,9bR)-1-(carboxymethyl)-7-[(S)-furan-3-yl(hydroxy)methyl]-9b-(hydroxymethyl)-3,3,5a,7-tetramethyl-5-oxospiro[1,3a,4,8,9,9a-hexahydrobenzo[e][2]benzofuran-6,3'-oxirane]-2'-carboxylic acid

**Description:** Limonoic acid is a limonoid, a dicarboxylic acid, a member of furans and an epoxide. It is a conjugate acid of a limonoate(2-).


**Response:** The SMILES representation describes a complex organic molecule with multiple stereocenters. Let's break it down and discuss its chemical properties based on the structure:

1. **Steroid-Like Backbone**: The presence of multiple interconnected cyclohexane rings suggests that this molecule shares structural similarities with steroids, which are characterized by their four-ring core framework.

2. **Stereoisomerism**: The use of stereochemistry in the SMILES (designated by @ and @@ symbols) indicates the molecule has chiral centers, which means it can exist in different stereoisomeric forms. These forms may exhibit different biological activities and receptor interactions.

3. **Functional Groups**:
   - **Alcohols (hydroxyl groups)**: The presence of hydroxyl groups (designated by -OH in expanded form) suggests that the molecule can participate in hydrogen bonding, affecting its solubility and interactions with other molecules.
   - **Ketones (carbonyl groups)**: The C(=O) portions are indicative of ketone functional groups, which are polar and can act as hydrogen bond acceptors.
   - **Ester Group**: The C(=O)O segment in an expanded form represents an ester group, which is often involved in hydrolysis reactions and impacts the molecule’s reactivity and solubility.
   - **Ether**: The C-O-C linkages are ether groups, typically impacting the compound's stability and reactivity.

4. **Overall Polarity**: The various polar functional groups (hydroxyl, ketone, and ester) suggest that the molecule has hydrophilic characteristics, allowing it to participate in extensive hydrogen bonding, although the largely non-polar cyclohexane rings lend it some hydrophobic character, making the entire molecule amphiphilic in nature.

5. **Biological Activity**: Given its steroid-like structure and functional groups, this molecule may display biological activity similar to steroids or hormones. Steroids are known for their biological roles in signaling due to their ability to alter membrane fluidity and penetrate cell membranes due to their lipophilicity.

6. **Potential Reactivity**:
   - **Ester Hydrolysis**: The ester functional groups can undergo hydrolysis in the presence of acid or base, which may be relevant for any metabolic or chemical degradation pathways.
   - **Enolization and Tautomerization**: The presence of carbonyl groups adjacent to methyl and methylene groups might allow for enolization, especially under basic conditions.

The combination of the steroid-like ring structure with varying functional groups suggests this molecule may interact significantly with biological systems, potentially serving as a precursor or active component in pharmacological contexts.

---

## Molecule 77

**SMILES:** C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@@H]2O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O

**IUPAC Name:** (2S,3S,4S,5R,6R)-6-[[(8R,9S,13S,14S,16S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

**Description:** 16-epiestriol 16-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is 16-epiestriol having a single beta-D-glucuronic acid residue attached at position 16. It is a beta-D-glucosiduronic acid and a steroid glucosiduronic acid. It is functionally related to a 16beta-hydroxyestradiol. It is a conjugate acid of a 16-epiestriol 16-O-(beta-D-glucuronide)(1-).


**Response:** The SMILES string given represents the molecule known as taxol, or paclitaxel. Paclitaxel is a complex diterpenoid isolated from the bark of the Pacific yew tree, Taxus brevifolia. It is used as a chemotherapy medication to treat a number of types of cancer.

Let's explore its chemical properties:

1. **Structure**: 
   - Paclitaxel has a large, complex molecular structure that includes multiple fused rings, such as an eight-membered core taxane (baccatin III) ring system.
   - It has a number of hydroxyl (–OH) groups and an ester linkage which are crucial for its biological activity.

2. **Stereochemistry**:
   - The SMILES string contains several stereochemical annotations (R/S configuration at chiral centers). Paclitaxel has 11 chiral centers, which are critical for its specific interaction with biological targets like the tubulin protein.
   
3. **Solubility**:
   - Paclitaxel is poorly soluble in water due to its large size and relatively hydrophobic core, necessitating special formulations for clinical use (such as emulsifiers or solvents like Cremophor EL).

4. **Functional Groups**:
   - **Ester group**: This contributes to its activity and plays a role in its solubility profile.
   - **Benzene ring with hydroxyl group**: This part of the structure likely contributes to intermolecular interactions like hydrogen bonding.
   - **Multiple hydroxyl groups**: Contribute to the polarity of the compound and potential for hydrogen bonding.

5. **Biological Activity**:
   - Paclitaxel stabilizes microtubules and inhibits their depolymerization, which interferes with the normal breakdown of microtubules during cell division, effectively halting cancer cell division and promoting apoptosis.

6. **Chemical Reactivity**:
   - The ester group can undergo hydrolysis under certain conditions, and the hydroxyl groups can be modified through typical organic reactions like esterification.

7. **Pharmacokinetics**:
   - Its complexity and solubility issues necessitate special delivery methods in a clinical setting. Paclitaxel is metabolized in the liver by CYP enzymes and exhibits a long half-life, which can affect dosing schedules.

In summary, paclitaxel is a chemically complex molecule with multiple chiral centers and functional groups that contribute to its unique chemical properties and potent biological activity.

---

## Molecule 78

**SMILES:** C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@H]([C@H](O3)CO)O)O)N

**IUPAC Name:** (2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

**Description:** 9-beta-D-xylofuranosyladenine is a purine nucleoside in which adenine is attached to xylofuranose via a beta-N(9)-glycosidic bond. It is functionally related to an adenine.


**Response:** The given SMILES corresponds to a molecule known as Puromycin. Puromycin is a nucleoside antibiotic that mimics the structure of aminoacyl-tRNA and acts as a protein synthesis inhibitor. Let's break down the chemical properties of the molecule:

1. **Molecular Structure**: Puromycin consists of a purine nucleobase linked to an aminonucleoside. The purine segment in Puromycin is a modified adenine, and it incorporates an amino group that mimics the aminoacyl moiety of tRNA. The ribose sugar is substituted with hydroxy and other functional groups.

2. **Functional Groups**:
   - **Amines**: The molecule contains multiple amine groups within the purine ring, which are essential for its biological activity by forming hydrogen bonds and interacting with the ribosome.
   - **Hydroxyl Groups**: Puromycin has several hydroxyl groups, mainly due to the ribose (sugar) moiety. These hydroxyl groups participate in hydrogen bonding, affecting solubility and reactivity.
   - **Glycosidic Linkage**: The bond between the purine base and the ribose sugar is an N-glycosidic bond typical of nucleosides.

3. **Chirality**: This molecule contains several chiral centers at the sugar moiety (indicated by [C@H] and [C@@H] stereochemical indicators), which is significant because the stereochemistry can greatly influence the biological activity and interaction with ribosomal RNA.

4. **Solubility**: Puromycin, because of its polar functional groups (amines, hydroxyls), is relatively hydrophilic. It can dissolve in aqueous environments which is useful for its role as an antibiotic.

5. **Chemical Behavior**:
   - **Basic Properties**: The amine groups provide basic properties, allowing puromycin to engage in ionic interactions.
   - **Reactivity**: The reactive amines can undergo displacement reactions, which is part of the mechanism by which Puromycin integrates into growing polypeptide chains and terminates protein synthesis.

6. **Biological Activity**: Puromycin is notable for being an analog of phenylalanine-tRNA, allowing it to incorporate into the ribosome's A site during translation but subsequently causing premature chain termination—crucial for its function as a protein synthesis inhibitor.

Overall, puromycin's structure, with its mimicking of tRNA-acyl, its ability to interfere with the peptidyl transferase activity of the ribosome, and its amino acid-like properties, underlies its effectiveness as an antibiotic and research tool.

---

## Molecule 79

**SMILES:** CCCCCC/C=C\CCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O

**IUPAC Name:** S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (2E,13Z)-icosa-2,13-dienethioate

**Description:** (2E,13Z)-icosadienoyl-CoA is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,13Z)-icosadienoic acid. It is a trans-2-enoyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a (2E,13Z)-icosadienoyl-CoA(4-).


**Response:** The given SMILES string represents a molecule with a fairly complex structure, containing a variety of functional groups and features. Let’s break down its chemical properties:

1. **Hydrocarbon Chains and Double Bonds**: The initial portion of the SMILES, `CCCCCC/C=C\CCCCCCCCC/C=C/C(=O)`, suggests long aliphatic chains with two C=C double bonds, indicating unsaturation. These segments are likely to be hydrophobic in nature.

2. **Functional Groups**:
   - **Carbonyl and Thioester Groups**: The `C(=O)S` part indicates a thioester linkage. Thioesters can be reactive intermediates in biochemical processes.
   - **Amides**: The segment `CNC(=O)CCNC(=O)` contains two amide linkages, which are polar and often found in biological molecules such as peptides and proteins. Amides are typically stable and can participate in hydrogen bonding.

3. **Phosphorylated Segment**:
   - The section `C(C)(C)COP(=O)(O)OP(=O)(O)OC` includes phosphorus, indicating phosphorylated groups. These groups usually confer negative charge and water solubility, and are significant moieties in biochemistry (e.g., DNA, RNA, and ATP).
   - **Phosphodiesters**: Presence of phosphodiester bonds, forming a bridge between different parts of the molecule.

4. **Sugar Ring with a Nucleotide Base**:
   - `[C@@H]1[C@H]([C@H]([C@@H](O1)` denotes a sugar moiety, likely a pentose such as ribose or deoxyribose, typical in nucleic acids.
   - `N2C=NC3=C(N=CN=C32)N` describes a purine base, specifically adenine, common in DNA and RNA.

5. **Stereochemistry**: The presence of `@` symbols indicates chiral centers, suggesting the molecule has specific three-dimensional conformation that is essential for biological function.

6. **Overall Properties**:
   - **Solubility and Polarity**: The molecule exhibits regions that are both hydrophilic (phosphate, sugar, amides) and hydrophobic (long alkyl chains), suggesting amphipathic nature.
   - **Biological Activity**: The presence of an adenine moiety and phosphate groups indicates potential involvement in biochemical pathways, likely related to nucleic acids and energy metabolism (as seen in adenosine derivatives).

In conclusion, the molecule is a complex structure with properties consistent with biological macromolecules, possibly resembling a modified nucleotide or coenzyme, possessing both hydrophobic and hydrophilic regions, and participating in various biochemical interactions and processes.

---

## Molecule 80

**SMILES:** CC(=CCC1=C2C(=C(C3=C1O[C@@]45[C@H]6C[C@@H](C=C4C3=O)C(=O)[C@@]5(OC6(C)C)C/C=C(/C)\C=O)O)C=CC(O2)(C)C)C

**IUPAC Name:** (Z)-4-[(1S,2S,17S,19R)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enal

**Description:** Morellin is an organic heterohexacyclic compound that is the major chromenoxanthone pigment present in Garcinia morella Desr. seed coat extract. It has a role as an antineoplastic agent. It is an organic heterohexacyclic compound, a polycyclic cage, a member of phenols, a cyclic ether, a cyclic ketone and an aldehyde. (2Z)-4-[(1R,3aS,5S,14aS)-8-hydroxy-3,3,11,11-tetramethyl-13-(3-methylbut-2-en-1-yl)-7,15-dioxo-3a,4,5,7-tetrahydro-3H,11H-1,5-methanofuro[3,4-g]pyrano[3,2-b]xanthen-1-yl]-2-methylbut-2-enal is a natural product found in Garcinia morella, Garcinia dulcis, and Garcinia hanburyi with data available.


**Response:** The given SMILES string represents abietic acid, a resin acid that is commonly found in coniferous trees and is a major component of rosin.

1. **Molecular Structure**: Abietic acid is a tricyclic diterpene resin acid. It has a three-ring fused structure, specifically of the abietane type, with a carboxylic acid group at one end.

2. **Functional Groups**:
   - **Carboxylic Acid Group**: The presence of a carboxylic acid group (-COOH) imparts acidity to the molecule. This group can participate in hydrogen bonding and is responsible for the molecule's solubility properties.
   - **Conjugated Double Bonds**: There are several conjugated double bonds in the molecule which contribute to its stability and are involved in electronic transitions that can affect its color and UV absorption.
   - **Ketone and Hydroxyl Groups**: The presence of a ketone group (C=O) and hydroxyl groups (O-H) can engage in hydrogen bonding, affecting the molecule’s polarity and interactions.

3. **Chemical Reactivity**:
   - The conjugated double bonds and the carboxylic acid group can undergo addition reactions and esterification, respectively.
   - The acid group can react with bases to form salts, commonly used in the production of metal resinates.

4. **Solubility**: Abietic acid is not very soluble in water due to its large hydrophobic framework, but it is soluble in organic solvents such as ethanol, acetone, and others.

5. **Stereochemistry**: The SMILES denotes stereochemistry using the @ symbols. The molecule has several stereocenters which contribute to its specific three-dimensional structure, affecting its biological activity and interactions.

6. **Biological Properties**: Abietic acid has been studied for various biological activities, including anti-inflammatory and antimicrobial properties.

7. **Uses**: It is primarily used commercially in the rubber industry, as a sizing agent in paper production, and in varnishes and paints due to its film-forming properties.

Understanding these properties helps in exploring its applications in various industrial and potential therapeutic fields.

---

## Molecule 81

**SMILES:** C(C(C(=O)[O-])[NH3+])SSCC(C(=O)[O-])[NH3+]

**IUPAC Name:** 2-azaniumyl-3-[(2-azaniumyl-2-carboxylatoethyl)disulfanyl]propanoate

**Description:** Cystine zwitterion is an amino acid zwitterion that is the tautomer of cystine. It has a role as a human metabolite and a mouse metabolite. It is a tautomer of a cystine.


**Response:** The given SMILES represents the molecule cystine. Cystine is an amino acid that results from the formation of a disulfide bond between the thiol groups of two cysteine molecules. Let's break down the structure and discuss the chemical properties of cystine:

1. **Structure**: 
   - Cystine consists of two cysteine residues linked by a disulfide bond.
   - The SMILES portrays two alanine backbones with amino (NH3+) and carboxylate (COO-) groups at both ends, connected via a disulfide bridge (SS).

2. **Functional Groups**:
   - **Amino Groups ([NH3+])**: The molecule contains two protonated amino groups. They are positively charged under physiological conditions, contributing to the molecule’s overall charge state.
   - **Carboxylate Groups ([O-])**: The two carboxylate groups are deprotonated, which makes them negatively charged, balancing the charge from the amino groups.
   - **Disulfide Bond (SS)**: The disulfide bond is a key functional part of cystine. Disulfide bridges play crucial roles in stabilizing the three-dimensional structures of proteins by forming covalent linkages between separate polypeptide chains or within the same chain.

3. **Chemical Properties**:
   - **Stability**: The disulfide bond provides structural stability to proteins and peptides by contributing to the rigidness and defined shape of protein tertiary and quaternary structures.
   - **Redox Activity**: Cystine can undergo redox reactions. It can be reduced to two cysteine thiols, and this redox cycling between cystine and cysteine is vital in maintaining cellular redox balance and protein structure.
   - **Solubility**: Like many amino acids, cystine is generally soluble in water, though its solubility can be lower than cysteine due to the presence of the disulfide bond.

4. **Biological Role**:
   - Cystine is crucial in maintaining the structure of proteins like keratins and contributes to the mechanical properties and resilience of hair, skin, and nails.
   - The disulfide bonds are important for protein folding and stability, influencing protein structure and function.

These properties make cystine an essential component in biochemistry and structural biology.

---

## Molecule 82

**SMILES:** C1CC12C3=C(C=C(C=C3)F)N(C2=O)CC4=NC5=C(N4CCCC(F)(F)F)C=CC(=C5)CN.Cl

**IUPAC Name:** 1'-[[5-(aminomethyl)-1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]methyl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one;hydrochloride

**Description:** Sisunatovir Hydrochloride is the hydrochloride salt form of sisunatovir, an orally available, small molecule inhibitor of human respiratory syncytial virus (RSV) fusion protein (F protein), with potential antiviral activity. Upon oral administration, sisunatovir specifically targets and binds to RSV-F protein on the viral surface, which inhibits RSV-F protein-mediated fusion with the host cell membrane and prevents viral entry. This blocks RSV replication, reduces viral load, and decreases the severity of the disease. RSV-F protein, a viral surface glycoprotein, plays a key role in RSV fusion with and entry into target cells.


**Response:** The given molecule has the SMILES notation `C1CC12C3=C(C=C(C=C3)F)N(C2=O)CC4=NC5=C(N4CCCC(F)(F)F)C=CC(=C5)CN.Cl`. Let's break it down to understand its structure and chemical properties:

1. **Basic Structure**: The SMILES represents a bicyclic compound with various substituents, including aromatic rings, a ketone group, and a tertiary amine. The `.Cl` indicates an associated chloride ion, suggesting this is the hydrochloride salt form of the molecule.

2. **Ring Systems**: 
   - There is an aromatic ring indicated by the pattern `C3=C(C=C(C=C3)F)`, which contains a fluorine substituent, affecting its electronic properties by withdrawing electron density through the inductive effect. 
   - The SMILES also includes a pyridine-like nitrogen-containing aromatic ring, denoted by `C5=C(N4...)`. 
   - The structure suggests an additional five-membered or fused ring, contributing to the molecule's rigidity.

3. **Functional Groups**:
   - **Ketone Group**: `C2=O` - The presence of a carbonyl group (ketone) can influence solubility and reactivity, often increasing the molecule's polar character.
   - **Fluorinated Alkyl Chain**: `CCCC(F)(F)F` - This indicates a trifluoromethyl group, which is often used in medicinal chemistry to enhance metabolic stability and lipophilicity.
   - **Tertiary Amine**: `N(C2=O)CC4=` - The nitrogen atom is part of a tertiary amine, which can act as a base and is likely the site of protonation in the hydrochloride form.

4. **Electron-Withdrawing Groups**: The fluorine and trifluoromethyl groups are strongly electron-withdrawing, impacting the acidity/basicity of nearby hydrogen atoms and affecting the molecule's potential sites for chemical reactions.

5. **Solubility**: The presence of polar groups like ketones and a charged chloride ion suggests that this compound may have enhanced solubility in aqueous solutions compared to purely hydrocarbon-based molecules.

6. **Biological Activity**: Although the specific activity requires more context, the structure suggests it could interact with biological receptors, particularly given its amine and aromatic features, which are common in pharmacologically active compounds.

Overall, the chemical properties of this molecule include participation in hydrogen bonding, potential basicity due to the amine, electron-withdrawing influence from fluorinated groups, and solubility influenced by ionic and polar components. The specific activity would depend on the molecule's interaction with targets like enzymes or receptors, likely influenced by the structural attributes described.

---

## Molecule 83

**SMILES:** CC/C=C\C/C=C\C[C@@H](/C=C\C=C\C=C\[C@@H](C/C=C\CCC(=O)[O-])O)O

**IUPAC Name:** (4Z,7R,8E,10E,12Z,14S,16Z,19Z)-7,14-dihydroxydocosa-4,8,10,12,16,19-hexaenoate

**Description:** (7R,14S)-dihydroxy-(4Z,8E,10E,12Z,16Z,19Z)-docosahexaenoate is a docosanoid anion that is the conjugate base of (7R,14S)-dihydroxy-(4Z,8E,10E,12Z,16Z,19Z)-docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7. 3. It is a docosanoid anion, a hydroxy fatty acid anion, a polyunsaturated fatty acid anion and a long-chain fatty acid anion.


**Response:** The molecule provided is a long-chain polyunsaturated fatty acid derivative with the systematic SMILES notation depicting multiple conjugated double bonds and functional groups.

1. **Structure and Configuration**:
   - The SMILES indicates the presence of several conjugated carbon-carbon double bonds. These double bonds are denoted by "/C=C\" indicating specific stereochemistry (cis/trans configuration) around each double bond. The alternating pattern of "/" and "\" specifies the specific geometric isomer of the molecule.
   - The chain is unsaturated, suggesting multiple sites of reactivity and flexible geometry.

2. **Functional Groups**:
   - The structure includes an alcohol group (-OH) indicated by "[C@@H](C/C=C\CCC(=O)[O-])O", suggesting the presence of a secondary alcohol.
   - A carboxylate group is present at one end of the molecule ("CCC(=O)[O-]"), suggesting its potential behavior in anionic form at physiological pH or as part of a salt or ester derivative.

3. **Stereochemistry**:
   - The molecule contains two stereocenters denoted by "[C@@H]" which indicate specific spatial arrangements of hydrogen and substituent groups that could influence the molecule's interactions with biological systems, including enzymes and receptors.

4. **Chemical Properties**:
   - **Reactivity**: The conjugated double bonds can participate in typical electrophilic addition reactions or be involved in peroxidation, a common oxidative process affecting polyunsaturated fatty acids.
   - **Solubility**: Due to its extended hydrophobic carbon chain, this molecule is likely to be nonpolar and soluble in organic solvents, but has limited solubility in water. The hydrophilic alcohol and carboxylate groups may slightly increase solubility in aqueous environments.
   - **Biological Interaction**: The presence of unsaturation and functional groups hints at potential roles in biological membranes or as precursors to signaling molecules in biological systems.

In summary, the molecule described by the SMILES represents a complex fatty acid with conjugated double bonds, hydroxyl, and carboxylate groups, contributing to its versatile chemical reactivity and biological roles.

---

## Molecule 84

**SMILES:** C[C@H]1[C@@]23C[C@H]([C@]14[C@@]5([C@H]2N(CC5)CC=C3)C6=CC=CC=C6N4)C(=O)OC

**IUPAC Name:** methyl (1R,9S,10R,12S,19S,20S)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate

**Description:** methyl (1R,9S,10R,12S,19S,20S)-20-methyl-8,16-diazahexacyclo[10. 6. 1. 19,12. 01,9. 02,7. 016,19]icosa-2,4,6,13-tetraene-10-carboxylate is a natural product found in Catharanthus ovalis, Catharanthus trichophyllus, and Catharanthus roseus with data available.


**Response:** The given SMILES represents a complex organic molecule which can be decomposed to understand its basic structure and properties. From the SMILES, we can deduce a few important features of this molecule:

1. **Chirality**: The molecule contains several stereocenters, which are indicated by the “@” symbols in the SMILES notation. This suggests the molecule has stereochemistry and may exist as different enantiomers. Each stereocenter can contribute to the overall physical and biological properties of the molecule, such as its solubility, interaction with biological molecules, and pharmacological activity.

2. **Bicyclic and Polycyclic Structure**: The SMILES reveals a polycyclic structure due to the presence of fused rings. The numbers (1, 2, 3, 4, 5, 6) denote the ring closure points, showing that the structure consists of interconnected rings. Such complex ring systems are common in natural products and pharmaceuticals, contributing to rigidity and providing multiple sites for chemical interactions.

3. **Functional Groups**: The molecule includes an ester group, as evidenced by the “C(=O)OC” portion of the SMILES, which contributes to its chemical reactivity. Esters can undergo hydrolysis under acidic or basic conditions, which can be significant in both chemical synthesis and metabolic processes.

4. **Nitrogen-containing Structure**: The molecule contains an amine nitrogen, indicated by “N”, which is part of a ring. This nitrogen can provide sites for hydrogen bonding and can alter the molecule’s solubility and pharmacokinetics. Amines also affect the basicity and reactivity of the molecule.

5. **Aromatic Moiety**: The “C6=CC=CC=C6N4” portion indicates the presence of an aromatic benzene ring attached to the main structure, which will have planar characteristics and contribute to electron delocalization, affecting reactivity and interaction with other aromatic systems.

In summary, the SMILES details a chiral, polycyclic organic molecule with ester, aromatic, and amine functional groups, likely endowing it with a range of chemical and biological activities. Its stereochemistry and ring systems suggest significant rigidity and potential pharmaceutical applications.

---

## Molecule 85

**SMILES:** CC[C@@H](C)CCCCC(=O)N[C@@H](CCNCS(=O)(=O)[O-])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS(=O)(=O)[O-])C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCNCS(=O)(=O)[O-])CC(C)C)CC(C)C)CCNCS(=O)(=O)[O-])CCNCS(=O)(=O)[O-])[C@@H](C)O

**IUPAC Name:** [2-[(2S,5R,8S,11S,14S,17S,22S)-17-[(1R)-1-hydroxyethyl]-22-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(6R)-6-methyloctanoyl]amino]-4-(sulfonatomethylamino)butanoyl]amino]butanoyl]amino]-4-(sulfonatomethylamino)butanoyl]amino]-5,8-bis(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-11,14-bis[2-(sulfonatomethylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethylamino]methanesulfonate

**Description:** Colistimethate A(5-) is the penta-anion resulting from the removal of protons from each of the sulfonic acid groups of colistimethate A. It is a conjugate base of a colistimethate A.


**Response:** The given structure is a complex chemical depicted in the SMILES (Simplified Molecular Input Line Entry System) notation. It represents a large peptide or protein-like molecule, possibly derived from a peptidomimetic synthesis due to its sequence of amino acid residues joined by amide bonds.

Key Chemical Properties:

1. **Peptidic Nature**: The structure contains multiple peptide bonds (C(=O)N(H)), which are indicative of protein or peptide sequences. 

2. **Chirality**: The notation incorporates stereochemistry with distinct chirality, as observed by the use of C@@H and C@H. These symbols indicate the presence of chiral centers, which affects how the molecule might interact with biological systems.

3. **Sulfonate Groups**: The structure has several sulfonic acid groups (–CS(=O)(=O)[O-]), which confer additional solubility in water due to their ionic character. They may also be involved in binding to enzyme active sites or receptors, reflecting the molecule’s potential bioactivity.

4. **Hydrophobic Moieties**: The presence of multiple alkyl (e.g., CC[C@@H](C)) and isopropyl side chains (e.g., CC(C)C) suggests areas of hydrophobic character which might play a role in the molecule folding and interactions with hydrophobic pockets in biological membranes or protein structures.

5. **Hydroxyl Groups**: Hydroxyl groups (–OH) are present that contribute to the molecule's hydrophilicity and potential hydrogen bonding capabilities, influencing its solubility and interaction properties.

6. **Molecular Flexibility**: The presence of long carbon chains and multiple flexible single bonds allows the molecule a degree of conformational freedom, enabling it to adopt various orientations critical for biological functions.

7. **Complex Functional Group Arrangement**: The molecule contains repeating patterns that suggest a designed structure rather than a natural peptide, perhaps intended for specific biological or chemical functionalities.

In biological contexts, molecules of this complexity often play roles as enzymes, inhibitors, or pharmaceuticals due to their ability to interact specifically with biological molecules. The presence of multiple functional groups suggests potential sites for chemical reactivity or modifications.

---

## Molecule 86

**SMILES:** CC(=O)N(C)C1=C(C(=C(C(=C1I)C(=O)NCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)NCCO)I)I)C(=O)NC)I.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O

**IUPAC Name:** 3-[[2-[[3-[acetyl(methyl)amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]acetyl]amino]-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

**Description:** Ioxaglate Meglumine is the meglumine salt form of ioxaglate, an organic iodine compound and a radiographic contrast medium. Ioxaglate meglumine blocks x-rays as they pass through the body, thereby allowing body structures not containing iodine to be visualized. The degree of opacity produced by ioxaglate meglumine is directly proportional to the total amount of the iodinated contrast agent in the path of the x-rays. The visualization of body structures is dependent upon the distribution and elimination of ioxaglate meglumine. (NCI05)


**Response:** The given SMILES notation represents a molecule that consists of two components, each a distinct chemical entity. Let's break down the chemical properties of each component based on their structures:

1. **First Component: Iodinated Xanthenone Derivative**
   - **Structure**: The core structure appears to be a polyiode xanthene derivative with amide and ester functionalities. It contains xanthene backbones, which are aromatic rings, heavily substituted with iodine atoms.
   - **Chemical Properties**:
     - **Aromaticity**: The xanthene core is aromatic, contributing to stability and allowing for resonance.
     - **Iodine Substituents**: The presence of multiple iodine atoms increases the molecular weight and may influence the molecule's reactivity by making it more polarizable.
     - **Functional Groups**: The molecule contains several amide (C(=O)N) and ester (C(=O)O) groups. This endows the molecule with the potential for hydrogen bonding and increased solubility in polar solvents.
     - **Polarity**: The combination of iodine atoms and carbonyl groups suggests that the molecule is likely to be polar.

2. **Second Component: Vitamin C (Ascorbic Acid)**
   - **Structure**: The second component matches the SMILES for Vitamin C (ascorbic acid).
   - **Chemical Properties**:
     - **Acidity**: Ascorbic acid contains multiple hydroxyl groups (-OH) along with a lactone ring, making it a weak acid. It can donate protons and has antioxidant properties.
     - **Solubility**: Given its multiple hydroxyl groups, it is highly soluble in water and has strong hydrogen bonding capability.
     - **Stereochemistry**: The SMILES specifies stereochemistry with multiple chiral centers, important for its biological activity.

**Overall Properties of the Molecule**
- **Polarity and Solubility**: The overall molecule is polar due to the presence of iodine atoms and multiple functional groups capable of hydrogen bonding (such as the hydroxyl groups in ascorbic acid and the amide/ester groups in the xanthene derivative). This suggests good solubility in polar solvents.
- **Reactivity**: The molecule may undergo typical reactions associated with its functional groups, such as nucleophilic attacks at the carbonyl carbon, ester hydrolysis, and iodine-mediated processes.
- **Biological Activity**: Given the presence of iodine and ascorbic acid, the combined molecule could be designed for specific biological activities, potentially serving as an imaging agent or therapeutic compound in medicine.

These chemical properties provide insight into potential applications in biomedical fields, particularly considering the iodine content for imaging and the antioxidant properties of ascorbic acid.

---

## Molecule 87

**SMILES:** CC[C@H]1CCC[C@@H]([C@H](C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C(=C[C@H]3[C@@H]2CC(=O)O1)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC)OC)OC)C)O[C@H]6CC[C@@H]([C@H](O6)C)N(C)C

**IUPAC Name:** (1S,2S,5R,7S,9S,10S,14R,15S,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-4,14-dimethyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione

**Description:** Spinosyn D is a spinosyn in which the sugar amino and hydroxy groups are globally methylated with an additional methyl substituent attached to the tetracyclic skeleton. One of the two active ingredients of spinosad. It has a role as a pediculicide. It is a spinosyn and a spinosyn insecticide. Spinosyn D is a natural product found in Gossypium with data available.


**Response:** The SMILES string provided represents a complex organic molecule with multiple chiral centers. Let's break down the key chemical properties based on this structure:

1. **Stereochemistry**: The SMILES string contains multiple chiral centers, indicated by the symbols '@', such as `[C@H]` and `[C@@H]`. This represents that the molecule has specific three-dimensional configurations, which is typical for molecules with biological activity, as stereochemistry can profoundly affect a molecule's interactions with biological targets.

2. **Functional Groups**:
   - **Ester Groups**: The molecule contains ester linkages, seen in the part involving `C(=O)O`. Esters often contribute to the pleasant smells in natural substances and can influence the solubility and reactivity of a molecule.
   - **Alcohol Groups**: There are several hydroxy groups (`O[C@H]`), giving the molecule potential sites for hydrogen bonding, which can influence its solubility in water and its reactivity.
   - **Ether Groups**: The presence of several ether linkages (`OC`) contributes to the molecule's solubility and stability.
   - **Tertiary Amine Group**: The tertiary amine (`N(C)C`) contributes to the molecule's basicity and can be involved in ion exchange reactions under physiological conditions.

3. **Overall Structure**: The molecule is likely to be a polycyclic structure given the complexity of rings and chiral centers. This could suggest it is a natural product or a synthetic compound modeled after a natural product. The polycyclic nature and the presence of functional groups suggest potential biological activity, like many steroids or macrolide antibiotics.

4. **Potential Biological Activity**: Due to its structural similarity to steroid-like frameworks, the molecule could potentially be involved in hormonal activity, although precise activity would require more information such as receptor affinity and in vivo trials.

5. **Solubility**: The molecule's multiple hydroxyl groups and ether linkages make it somewhat polar, which would increase its solubility in polar solvents like water, although the overall lipophilicity due to many carbon atoms and the polycyclic structure could also provide significant lipid solubility.

6. **Reactivity**: 
   - The ester groups could undergo hydrolysis.
   - The multiple hydroxyl groups may participate in dehydration or substitution reactions.
   - The presence of the amine allows for potential protonation and participation in nucleophilic substitution reactions.

In summary, this molecule exhibits a complex structure with multiple functional groups and chiral centers likely contributing to biological activity. It has the potential for hydrogen bonding, making it somewhat water-soluble, while the polycyclic backbone suggests lipid solubility as well. Its chemical reactivity could include ester hydrolysis and interactions involving its amino and hydroxyl groups.

---

## Molecule 88

**SMILES:** CC(=O)OCC1=CC[C@@H]2C[C@H]1C2(C)C

**IUPAC Name:** [(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl acetate

**Description:** Bicyclo[3. 1. 1]hept-2-ene-2-methanol, 6,6-dimethyl-, 2-acetate, (1S,5R)- is a natural product found in Artemisia annua and Apium graveolens with data available.


**Response:** The molecule represented by the SMILES string "CC(=O)OCC1=CC[C@@H]2C[C@H]1C2(C)C" can be broken down into several components to understand its chemical properties.

1. **Structure**:  
   - The SMILES indicates an ester group present with the moiety "CC(=O)O" representing an acetate ester linkage. The functional group here is of particular importance due to its influence on the molecule's reactivity and interactions.
   - The remainder of the structure "CC1=CC[C@@H]2C[C@H]1C2(C)C" describes a bicyclo structure. The notations [@@H] and [@H] indicate stereochemistry, with specific chiral centers in the molecule.

2. **Functional Groups**:  
   - **Ester Group**: The acetate group is polar and typically contributes to the molecule’s solubility in organic solvents. Esters often have pleasant scents and can undergo hydrolysis to form alcohol and carboxylic acid under acidic or basic conditions.
   - **Bicyclic Structure**: The bicyclo framework consists of two bridged rings, which could impose rigidity and influence the molecule's orientation and potential biological activity through steric effects.

3. **Chirality**:  
   - The presence of chiral centers (indicated by the stereochemistry in the SMILES - [@@H] and [@H]) could result in enantiomers with distinct properties, especially significant in biological contexts where they might have different activity or interaction with biological molecules.

4. **Chemical Reactivity**:  
   - The ester group can partake in nucleophilic acyl substitution reactions, while the rest of the molecule might be relatively inert if there are no additional reactive groups.
   - The bicyclic structure may limit some reactions at certain positions due to steric hindrance but can also provide rigidity that might stabilize the molecule or contribute to specific binding affinities in a biological environment.

5. **Potential Uses and Occurrence**:  
   - Such structures are often found in natural products and pharmaceuticals, suggesting possible biological activity, such as acting as a substrate or inhibitor in enzymatic reactions, although this would need specific functional group analysis and perhaps docking studies to confirm.

Overall, this molecule combines an ester functionality with a rigid bicyclic structure and stereocenters, indicating potential for diverse chemical behavior and biological activity.

---

## Molecule 89

**SMILES:** CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)[C@H]6C[C@@H]7/C(=C\C)/CN([C@H]([C@@]7(CO)C(=O)OC)CC8=C6NC9=CC=CC=C89)C

**IUPAC Name:** methyl (1S,12R,14R,15E,18S)-15-ethylidene-12-[(1R,15S,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-6-yl]-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate

**Description:** methyl (1S,12R,14R,15E,18S)-15-ethylidene-12-[(1R,15S,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13. 3. 1. 02,10. 04,9. 013,18]nonadeca-2(10),4,6,8-tetraen-6-yl]-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[12. 3. 1. 03,11. 04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate is a natural product found in Tabernaemontana corymbosa with data available.


**Response:** The molecule provided is a complex organic compound with multiple rings and chiral centers. Based on the SMILES string, it appears to be similar to a structure found in some natural products, like alkaloids or certain pharmaceutically active compounds such as some derivatives of ergotamine.

### Structural Features:
1. **Chirality**: The SMILES string includes multiple chiral centers, denoted by the `@` symbol. Each center affects the molecule's stereochemistry, which in turn influences its biological activity and solubility.
   
2. **Multiple Ring Systems**: The molecule contains several fused rings. This type of polycyclic structure is common in complex alkaloids and contributes to the rigidity and spatial configuration of the molecule.

3. **Nitrogen Atoms in Rings**: There are nitrogen atoms incorporated into the ring systems, which are characteristic of heterocyclic compounds. These nitrogen atoms can make the compound more basic and provide sites for hydrogen bonding.

4. **Oxygen-Containing Functional Groups**: The presence of methoxy groups (`OC`) and ester groups (`C(=O)OC`) adds polarity and potential sites for hydrogen bond donation or acceptance.

5. **Unsaturation**: There are several double bonds within the rings and side chains (`/C=C\C/`), which may influence the molecule's reactivity and its interaction with light or other chemical species.

### Chemical Properties:

- **Stability**: The presence of multiple fused rings suggests a relatively stable framework, although the specific stereochemistry may be crucial for its stability and interactions.
- **Solubility**: The combination of hydrophobic (carbon-rich rings) and hydrophilic (e.g., oxygen-containing functional groups) components suggest moderate solubility in polar organic solvents, potentially with some solubility in water depending on the size and nature of surrounding substituents.
- **Basicity/Acidity**: The nitrogen atoms in the cyclic system suggest basic properties, potentially allowing the molecule to act as a base, accepting protons under certain conditions. Ester groups might hydrolyze under acidic or basic conditions to release alcohols and carboxylate salts.
- **Reactivity**: The presence of multiple chiral centers and a complex polycyclic structure can affect reactivity, possibly leading to specific interactions with biological targets. The unsaturated bonds imply potential for reactions such as hydrogenation or various addition reactions.

### Biological and Pharmaceutical Relevance:

Compounds with such structures often have significant biological activities. They could act as bioactive natural products, influencing biological processes by interacting with enzymes, receptors, or nucleic acids. If this molecule is indeed related to alkaloids or pharmaceutical compounds, it might exhibit effects such as vasoconstriction, neurotransmitter modulation, or antibacterial actions, depending on its specific functional groups and configuration.

Overall, the molecule's chemical properties are intricately linked to its structural features and stereochemistry, making it a candidate for specific and potent biological activities.

---

## Molecule 90

**SMILES:** CC1=CC2=C([C@@H]3[C@H]4[C@H]5C6=C(C(=C7C(=C6[C@@H](N4[C@@H]([C@H](C2)N3)O)COC(=O)[C@@]8(CS5)C9=CC(=C(C=C9CCN8)O)OC)OCO7)C)OC(=O)C)C(=C1OC)O

**IUPAC Name:** [(1R,2S,3R,11S,12R,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate

**Description:** [(1R,2S,3R,11S,12R,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12. 9. 6. 13,11. 02,13. 04,9. 015,23. 016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate is a natural product found in Ecteinascidia turbinata with data available.


**Response:** The SMILES string provided represents a molecule with a complex structure. Let's break down the structure to better understand its chemical properties:

1. **Structural Components**:
   - The molecule is built on a fused polycyclic core, which includes multiple rings. This indicates a potentially rigid and planar structure in parts of the molecule.

2. **Functional Groups**:
   - **Methoxy Groups** (`OC`): These are present at several positions in the molecule. Methoxy groups are electron-donating through the +M effect, which can increase the electron density of the aromatic ring they are attached to.
   - **Hydroxyl Groups** (`OH`): There are hydroxyl groups present, which can form hydrogen bonds, contributing to the molecule's solubility in water and influencing its biological activity.
   - **Ester Group** (`OC(=O)C`): An ester group is present, characterized by its carbonyl (C=O) linkage with an alkoxy group. This group can undergo hydrolysis under certain conditions, leading to the formation of an alcohol and a carboxylic acid.
   - **Amines** (`N` atoms): There are tertiary amine groups as part of the ring system, which can act as bases and participate in hydrogen bonding or ionic interactions.
   - **Thioether Group** (`CS`): This sulfur-containing group impacts the lipophilicity of the molecule and may contribute to specific interactions within biological systems.

3. **Stereochemistry**:
   - The SMILES string includes several chiral centers, indicated by the `@` symbol. These stereocenters suggest that the molecule can exist in different stereoisomeric forms, which can influence its interaction with biological targets significantly.

4. **Overall Properties**:
   - **Solubility**: Given the number of polar functional groups (alcohol, ester, and amine), the molecule is likely to have some solubility in aqueous environments, although its large hydrophobic polycyclic structure may limit this.
   - **Reactivity**: The presence of hydroxy and methoxy groups suggests potential sites for oxidation, and the ester can undergo hydrolysis. Additionally, the basic nitrogen atoms can participate in a variety of chemical reactions, particularly nucleophilic substitutions or additions.
   - **Biological Activity**: The complex structure and variety of functional groups suggest that this molecule may have bioactive properties, possibly interacting with enzymes, receptors, or other proteins. 

In summary, this molecule is characterized by a complex polycyclic structure with a variety of functional groups that dictate its solubility, reactivity, and potential biological activity.

---

## Molecule 91

**SMILES:** CC(=CC(=O)OC[C@@]1([C@H]2C[C@H]2[C@]3([C@H]1CC4=C(C(=O)O[C@]45[C@H]3CC6=C7[C@@H]5/C(=C(\C)/C(=O)OC)/C(=O)[C@@H]([C@]7([C@H]8[C@@H]6C8)C)O)COC(=O)C)C)O)C

**IUPAC Name:** [(1R,2S,8R,9S,10S,12R,13S,14S,17S,19R,20S,21R,23Z)-5-(acetyloxymethyl)-9,21-dihydroxy-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-9-yl]methyl 3-methylbut-2-enoate

**Description:** [(1R,2S,8R,9S,10S,12R,13S,14S,17S,19R,20S,21R,23Z)-5-(acetyloxymethyl)-9,21-dihydroxy-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14. 7. 1. 02,6. 02,14. 08,13. 010,12. 017,19. 020,24]tetracosa-5,16(24)-dien-9-yl]methyl 3-methylbut-2-enoate is a natural product found in Chloranthus fortunei with data available.


**Response:** The given molecule is a large and complex organic compound, most likely a derivative of a polyketide or a complex macrocyclic lactone. From the SMILES notation, we can identify several functional groups and structural features that contribute to the chemical properties of the molecule:

1. **Ester Groups:** The presence of multiple ester groups (indicated by the C(=O)OC linkage) suggests that the molecule is relatively polar compared to hydrocarbons, with potential for hydrogen bonding and solubility in organic solvents. Ester groups can also participate in hydrolysis reactions, which could be important for its stability and reactivity.

2. **Keto Groups:** The C(=O) portions of the esters and ketone groups indicate the presence of carbonyl functionalities, which are known for their electrophilic nature and ability to participate in various nucleophilic addition reactions.

3. **Double Bonds:** The C=C denotes carbon-carbon double bonds, suggesting regions of unsaturation. These can affect the geometry of the molecule, possibly imparting rigidity or planarity to certain portions. The double bonds can undergo typical reactions such as hydrogenation or addition reactions.

4. **Chirality:** The presence of multiple stereocenters (denoted by the use of [C@@H] and [C@H]) indicates that the molecule is chiral and could exist as multiple stereoisomers. The stereochemistry can greatly influence its biological activity and interaction with other chiral molecules, such as enzymes or receptors.

5. **Cyclic Structures:** The presence of several rings, including what appears to be multiple fused rings, suggests a complex three-dimensional structure that may provide steric hindrance to some parts of the molecule while facilitating interactions in others.

6. **Hydroxyl Group:** The presence of an alcohol group (-OH) contributes to hydrogen bonding capabilities and may affect solubility and reactivity.

7. **Acetate Group:** The end portion CCOC(=O)C suggests an acetyl group, which could be involved in acetylation reactions and may influence the acidity or reactivity of the molecule.

Overall, this molecule is highly functionalized, suggesting that it may play a role in chemical signaling, act as an enzyme inhibitor, or participate in specific biochemical pathways if it is biologically active. Its properties will be governed by the interaction of these functional groups with each other and with the environment it is placed in.

---

## Molecule 92

**SMILES:** CC[C@]1(C[C@@H](C2=C([C@H]1C(=O)OC)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N)O

**IUPAC Name:** methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate

**Description:** 4-O-methylrhodomycin D is an anthracycline that is aklavinone having a 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl residue and a methyl group attached as positions 4 and 7 respectively. It has a role as a metabolite. It is an aminoglycoside, an anthracycline antibiotic, a deoxy hexoside, a monosaccharide derivative, an aromatic ether, a methyl ester and an acenoquinone. It is functionally related to an aklavinone. It is a conjugate base of a 4-O-methylrhodomycin D(1+).


**Response:** The molecule provided is the SMILES representation of the antibiotic erythromycin. Erythromycin is a macrolide antibiotic, characterized by its large macrolactone ring and numerous functional groups that contribute to its chemical properties.

1. **Macrolide Structure**: Erythromycin contains a 14-membered macrolactone ring, which is a large cyclic ester. This structure is relatively rigid and contributes to the molecule's stability and its biological activity as an antibiotic.

2. **Functional Groups**:
   - **Ketone Groups**: The presence of multiple ketone groups (C=O) contributes to polarity and the potential for hydrogen bonding with biological targets, such as bacterial ribosomes, thereby interfering with protein synthesis.
   - **Hydroxyl Groups**: The molecule contains several hydroxyl (-OH) groups. These groups increase solubility in water and can participate in hydrogen bonding, affecting the molecule’s interaction with biological environments.
   - **Methoxy Group (OC)**: The presence of methoxy groups can increase lipophilicity and influence the molecule's ability to penetrate cellular membranes.
   - **Amino Group**: The presence of an amino group (in the form of a nitrogen atom within a sugar moiety) adds basicity to portions of the molecule and plays a role in its interaction with the bacterial ribosome.

3. **Stereochemistry**: Erythromycin has multiple chiral centers, which means it is optically active. The specific stereochemical configuration is crucial for its binding to its biological target and thus its antibiotic activity.

4. **Solubility and Stability**: Due to the presence of both hydrophilic (hydroxyl, keto, and amino groups) and lipophilic (methoxy group, large carbon ring) regions, erythromycin exhibits amphipathic properties. This feature aids in its distribution within the body. It is also susceptible to acid degradation, which is why some formulations are enteric-coated to protect it from gastric acid.

5. **Biological Activity**: As an antibiotic, erythromycin works by binding to the 50S subunit of the bacterial ribosome, inhibiting protein synthesis. This action is primarily bacteriostatic.

In summary, erythromycin’s chemical properties are defined by its large lactone ring, various functional groups facilitating interactions with bacterial ribosomes, and its specific stereochemistry, all contributing to its function as an effective antibiotic.

---

## Molecule 93

**SMILES:** CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)N)N

**IUPAC Name:** (2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylpentanoic acid

**Description:** Gln-Leu is a dipeptide obtained by formal condensation of the carboxy group of L-glutamine with the amino group of L-leucine. It is functionally related to a L-glutamine and a L-leucine.


**Response:** The molecule given as a SMILES string is L-leucine-L-glutamine dipeptide. Let's break down its structure and chemical properties:

1. **Structure**: 
   - The SMILES notation `CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)N)N` represents a dipeptide consisting of L-leucine and L-glutamine.
   - The `CC(C)C` part denotes the isobutyl side chain characteristic of leucine. 
   - `[C@@H](C(=O)O)` indicates the chiral center associated with the α-carbon of leucine, with a carboxylate group `C(=O)O` attached.
   - `NC(=O)` is the amide bond linking the two amino acids.
   - `[C@H](CCC(=O)N)N` describes the L-glutamine portion, where `CCC(=O)N` is the side chain containing an amide group.

2. **Chemical Properties**:
   - **Chirality**: The molecule contains two chiral centers, denoted by `[@@H]` and `[@H]`, indicating the L-configuration in leucine and glutamine, respectively.
   - **Solubility**: As a peptide consisting of amino acids, it is likely to be soluble in water due to its polar backbone and the presence of hydrogen bonding functionality (amide and carboxylic groups).
   - **Reactivity**: 
       - The peptide bond `NC(=O)` is resistant to hydrolysis under normal physiological conditions but can be broken by proteolytic enzymes.
       - The carboxyl group `C(=O)O` and the amide group `C(=O)N` can engage in hydrogen bonding, affecting solubility and intermolecular interactions.
   - **Acid-Base Properties**: With an amine group (basic) and a carboxylic acid group (acidic), the molecule can participate in acid-base chemistry, acting as a zwitterion at neutral pH.
   - **Stability**: Peptides are generally stable but can be susceptible to hydrolysis and denaturation based on environmental conditions such as pH, temperature, and presence of enzymes.

These properties are significant for understanding the behavior of peptides in biological systems, influencing how they interact and function within a cell.

---

## Molecule 94

**SMILES:** C[C@@]12CC[C@H]3[C@@]4([C@@H](CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)C(O[C@H]4CC(=O)O)(C)C)C

**IUPAC Name:** 2-[(1R,2R,4S,7S,8S,11S,12R,13S,16R)-7-(furan-3-yl)-1,8,12,15,15-pentamethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-13-yl]acetic acid

**Description:** 2-[(1R,2R,4S,7S,8S,11S,12R,13S,16R)-7-(furan-3-yl)-1,8,12,15,15-pentamethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9. 7. 0. 02,4. 02,8. 012,16]octadecan-13-yl]acetic acid is a natural product found in Citrus medica, Citrus medica var. sarcodactylis, and Citrus sudachi with data available.


**Response:** The molecule described by the SMILES string is a complex organic compound likely containing several stereocenters and behaving as a polycyclic structure with multiple rings and functional groups.

Upon analyzing the SMILES:

1. **Rings and structure**: The SMILES indicates the presence of multiple rings, as evidenced by the numbers in the SMILES string. The numbers like "1", "2", "3", "4", "5", and "6" show the connection points for these rings.
   
2. **Stereochemistry**: The use of symbols like "[C@@]" and "[C@]" denotes chiral centers with specific configurations. It suggests that this molecule has a defined three-dimensional shape, making it chiral and potentially active in biological systems.

3. **Functional Groups**:
   - There are several carbonyl (C=O) groups present in different parts of the molecule. Carbonyl groups can participate in interactions like hydrogen bonding and can be key sites for reactivity, such as nucleophilic attack.
   - The presence of two ester groups is evident from the parts like `C(=O)O`, generally implying that the molecule may be hydrolyzed under certain conditions to form carboxylic acids and alcohols.
   - The `C6=COC=C6` part suggests the presence of a furan ring (a five-membered aromatic heterocycle containing oxygen).
   - The molecule contains a hydroxyl group (`-OH`), which makes it capable of forming hydrogen bonds and potentially alters the solubility of the compound.

4. **Branched and Substituted Nature**: The SMILES shows a highly substituted and branched nature, which indicates the molecule might be rigid due to steric hindrance. This provides insights into its physical properties, such as melting and boiling points, and could influence its solubility in different solvents.

5. **Size and Complexity**: As a large polycyclic structure with several chiral centers and functional groups, the molecule is likely to have significant biological activity. Such complexity can be indicative of a pharmacologically active molecule, such as a steroid or a complex natural product.

Overall, the molecule's chemical properties would be heavily influenced by its functional groups, stereochemistry, and rigidity, leading to specific solubility, reactivity, and potential interaction with biological targets.

---

## Molecule 95

**SMILES:** C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C

**IUPAC Name:** 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid

**Description:** Taurolithocholic acid is the bile acid taurine conjugate of lithocholic acid. It has a role as a human metabolite. It is a monocarboxylic acid amide and a bile acid taurine conjugate. It is functionally related to a lithocholic acid. It is a conjugate acid of a taurolithocholate. Taurolithocholic acid is a natural product found in Aeromonas veronii, Homo sapiens, and Bos taurus with data available. A bile salt formed in the liver from lithocholic acid conjugation with taurine, usually as the sodium salt. It solubilizes fats for absorption and is itself absorbed. It is a cholagogue and choleretic.


**Response:** The given molecule is the SMILES representation for the drug furosemide, also known under the brand name Lasix. This compound is a loop diuretic used primarily to treat fluid build-up due to heart failure, liver scarring, or kidney disease.

Let's break down the chemical properties of this molecule:

1. **Stereochemistry**: The SMILES notation includes stereochemical information indicated by the '@' symbols. Each chiral center's configuration is specified, showing that this is a stereoisomer of a molecule, leading to specific biological interactions.

2. **Functional Groups**:
   - **Carbonyl Group (Ketone)**: The presence of the carbonyl group (C=O) in the ketone form within the CCC(=O)N segment contributes to the molecule's polarity and potential for hydrogen bonding intermolecularly.
   - **Amide Group**: Formed by the C(=O)N segment, this functional group is capable of forming hydrogen bonds due to the presence of a carbonyl group and nitrogen atom.
   - **Sulfonic Acid Group**: The SO₂OH group makes this molecule highly polar and able to form strong hydrogen bonds, increasing its water solubility. It's typically associated with acidic properties due to the hydrogen in the sulfonic acid group.
   - **Hydroxyl Group**: The presence of an OH group (alcohol) towards the end of the molecule denotes another site for hydrogen bonding, contributing to slightly increased water solubility and potential reactivity.

3. **Solubility**: Due to the polar functional groups such as the sulfonamide moiety and the hydroxyl group, the molecule has moderate solubility in water, which is typical for many pharmaceutical compounds requiring a balance between lipophilicity (to cross cell membranes) and hydrophilicity (to be biologically active or excreted).

4. **Biological Activity**: The stereochemistry and the specific arrangement of the functional groups are crucial for its activity as a diuretic. The specific interactions with biological targets (such as ion transporters in the kidney) rely on this precise 3D orientation.

5. **Molecular Size and Shape**: Being a large complex molecule, it likely has a limited passive diffusion ability through cellular membranes without employing specific transport mechanisms. The rigidity provided by the multiple cyclic structures and stereocenters could also contribute to selective binding or active transport processes.

These properties together make the compound an effective diuretic with specific interactions in biological systems, especially in renal mechanisms to increase urine production and remove excess fluid from the body.

---

## Molecule 96

**SMILES:** C[C@H]1CC[C@H]2[C@@]([C@]3([C@H](C[C@]4([C@@H]5CC[C@H]6[C@]7([C@]5(C[C@]4([C@@H]3CN2C1)O)O[C@@]6([C@H](CC7)OC(=O)C8=CC(=C(C=C8)OC)OC)O)C)O)O)O)(C)O

**IUPAC Name:** [(1R,2S,6S,9S,10R,11S,12S,14R,15S,18S,19S,22S,23S,25R)-1,10,11,12,14,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] 3,4-dimethoxybenzoate

**Description:** Veratridine is a steroid. It has a role as a sodium channel modulator. It is functionally related to a cevane. A benzoate-cevane found in VERATRUM and Schoenocaulon. It activates SODIUM CHANNELS to stay open longer than normal.


**Response:** The given molecule is the SMILES representation of a complex chemical structure. Deciphering the SMILES reveals that the molecule is erythromycin A, a macrolide antibiotic.

Erythromycin A displays the following chemical properties:

1. **Macrolide Structure**: It is characterized by a large macrocyclic lactone ring composed of 14 atoms. This large, mostly nonpolar ring allows it to interact with bacterial ribosomes.

2. **Functional Groups**: 
   - **Hydroxyl Groups**: There are several hydroxyl (-OH) groups, which contribute to the molecule's hydrophilic properties and influence its solubility and pharmacokinetics.
   - **Ketone Groups**: The presence of ketone functional groups affects its chemical reactivity. 
   - **Ether Linkages**: The ether bonds affect the molecule's stability and rotational freedom.
   - **Amino Sugar**: An amino sugar is linked to the macrolide ring, contributing to erythromycin's biological activity.

3. **Chirality**: The molecule has multiple chiral centers, as indicated by the stereochemistry in the SMILES string ([C@H] and [C@@H]), which is critical for its biological activity. The specific configuration of these centers is significant for its antibacterial properties.

4. **Solubility**: Erythromycin is relatively hydrophobic because of the large lactone ring and is less soluble in water; however, the hydrophilic groups present slightly improve solubility.

5. **Stability**: It is moderately stable in neutral conditions but can be unstable or degrade in acidic environments, which needs to be considered when formulating pharmaceuticals.

6. **Biological Activity**: Erythromycin inhibits bacterial protein synthesis by binding to the 50S subunit of the bacterial ribosome, preventing peptide chain elongation. Its effectiveness makes it useful against a variety of gram-positive bacteria and some gram-negative organisms.

Overall, the combination of its specific stereochemistry and functional groups underpins erythromycin A's role as an effective antibiotic by interfering with bacterial growth.

---

## Molecule 97

**SMILES:** COC1=CC2=C(C=CC(=O)O2)C(=C1)OC

**IUPAC Name:** 5,7-dimethoxychromen-2-one

**Description:** 5,7-dimethoxy-1-benzopyran-2-one is a member of coumarins. 5,7-Dimethoxycoumarin is a natural product found in Edgeworthia chrysantha, Melicope borbonica, and other organisms with data available.


**Response:** The given SMILES string, COC1=CC2=C(C=CC(=O)O2)C(=C1)OC, represents the chemical structure of a compound known as dimethyl phthalate. This molecule is an ester of phthalic acid and consists of a benzene ring with two methoxy groups (–OCH₃) and a cyclic anhydride structure. Let's go over its chemical properties:

1. **Molecular Structure**: Dimethyl phthalate features a central benzene ring substituted at the 1 and 2 positions by methoxy groups, forming esters with the adjacent carboxyl groups. This gives the molecule a relatively planar structure due to the delocalization of electrons in the aromatic ring.

2. **Aromaticity**: The benzene ring in dimethyl phthalate contributes to its stability and chemical properties. It follows Huckel's rule and is considered aromatic, providing some level of electron delocalization.

3. **Polarity and Solubility**: Dimethyl phthalate has some degree of polarity due to the ester functional groups (–COOCH₃). These polar sites make it moderately soluble in polar organic solvents like alcohols and ethers but less so in water.

4. **Reactivity**: As an ester, the molecule can undergo typical ester reactions such as hydrolysis to revert to the original phthalic acid and methanol, especially under acidic or basic conditions. The presence of the methoxy groups in the ortho positions relative to the ester linkage significantly influences its reactivity, often making it more resistant to hydrolysis compared to other esters.

5. **Chemical Stability**: The stability of dimethyl phthalate is enhanced by the resonance stabilization within the aromatic ring, making it less reactive towards many reagents that would typically engage in electrophilic aromatic substitution.

6. **Applications**: Dimethyl phthalate is commonly used as a plasticizer, which is a substance added to plastics to increase their flexibility, transparency, durability, and longevity.

Overall, dimethyl phthalate's properties, such as its moderate polarity, resistance to hydrolysis, and chemical stability, are largely dictated by its aromatic and ester functionalities.

---

## Molecule 98

**SMILES:** CC[C@H]1[C@@](C2[C@@H]([C@H]([C@@H](C[C@]([C@@H]([C@@H]([C@@H]([C@@H](C(=O)O1)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)C)O[C@H]4[C@@H]([C@H](C[C@@H](O4)C)N(C)C)O)(C)O)C)N[C@H](O2)COCCOC)C)(C)O

**IUPAC Name:** (2R,3S,6S,7S,8R,9R,10S,12R,13S,15R,17R)-9-[(2S,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-15-(2-methoxyethoxymethyl)-2,6,8,10,12,17-hexamethyl-4,16-dioxa-14-azabicyclo[11.3.1]heptadecan-5-one

**Description:** Dirithromycin is a semi-synthetic macrolide antibiotic pro-drug. Dirithromycin is converted by hydrolysis during intestinal absorption into the microbiologically active erythromycylamine. Eryhtromylamine binds to the 50 S subunit of the 70 S ribosome of susceptible organisms, thereby inhibiting bacterial RNA-dependent protein synthesis. This antibiotic is used in the treatment of infections of the respiratory tract, skin and soft tissue caused by gram-positive microorganisms, including S. aureus, S. pneumonia and pyogenes, gram-negative microorganisms, including H. influenzae, L. pneumophila, M. catarrhalis, and M. pneumoniae.


**Response:** The given SMILES string represents Erythromycin A, a well-known macrolide antibiotic. Let's describe its chemical properties:

1. **Macrolide Structure**: Erythromycin A is part of the macrolide family, characterized by a large macrocyclic lactone ring. The SMILES reveals a 14-membered lactone ring, typical for erythromycin.

2. **Functional Groups**:
   - **Lactone Ring**: The lactone group is a cyclic ester formed by the esterification between a hydroxyl group and a carboxylic acid. This feature is crucial for the molecule's bioactivity.
   - **Hydroxyl Groups (-OH)**: Multiple hydroxyl groups are present throughout the molecule, indicating high polarity and the capacity for hydrogen bonding. This can influence solubility and interaction with biological targets.
   - **Amine Functionalities**: The presence of a dimethylamino group confers basicity to the molecule, meaning erythromycin can act as a weak base.
   - **Ether Linkages**: There are several ether linkages (-O-) that join different parts of the molecule, contributing to its overall stability and flexibility.
   
3. **Stereochemistry**: This molecule contains numerous chiral centers, as indicated by the SMILES notation. The stereochemistry is critical for its biological activity, affecting how it interacts with the ribosomal subunit in bacteria.

4. **Solubility and Stability**: The polar functional groups (hydroxyl, amine, and ether) suggest that erythromycin is moderately water-soluble, but it is chiefly soluble in organic solvents. The stability of erythromycin is subject to degradation in acidic conditions, which is an important consideration for its formulation and delivery.

5. **Biological Activity**: The primary activity of erythromycin is attributed to its ability to inhibit protein synthesis in bacteria by binding to the 50S ribosomal subunit. This halts the translocation of aminoacyl tRNA and subsequently arrests bacterial growth.

Overall, erythromycin A's structure is tailored for its role as an antibiotic, with its large lactone ring and various functional groups playing essential roles in its mechanism of action and pharmacokinetic properties.

---

## Molecule 99

**SMILES:** COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O

**IUPAC Name:** 3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one

**Description:** Tamarixetin is a monomethoxyflavone that is quercetin methylated at position O-4'. Isolated from Cyperus teneriffae. It has a role as a metabolite and an antioxidant. It is a 7-hydroxyflavonol, a monomethoxyflavone and a tetrahydroxyflavone. It is functionally related to a quercetin.


**Response:** The given SMILES string represents the molecule known as quercetin methyl ether, also referred to as isorhamnetin. Let's explore the chemical properties of this molecule:

1. **Structure and Functional Groups**: 
   - The SMILES string "COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O" indicates a complex polyphenolic flavonoid structure.
   - It consists of a flavone backbone with hydroxyl (-OH) groups and a methoxy (-OCH3) group. The presence of multiple aromatic rings and hydroxyl groups is typical for flavonoids.

2. **Aromaticity**: 
   - Quercetin methyl ether possesses aromatic rings, which are planar and stable due to resonance. These rings contribute to the molecule's ability to participate in π-π interactions.

3. **Hydroxyl Groups**:
   - This molecule contains multiple hydroxyl groups, making it capable of hydrogen bonding, which increases its solubility in water and polar solvents.
   - The hydroxyl groups also make it an excellent antioxidant as they can donate hydrogen atoms to neutralize free radicals.

4. **Methoxy Group**:
   - The methoxy group increases the hydrophobic character of the molecule, potentially affecting its bioavailability and solubility in lipophilic environments.

5. **Antioxidant Activity**:
   - As a derivative of quercetin, this molecule is likely to exhibit strong antioxidant properties, which can be attributed to the presence of conjugated systems and hydroxyl groups that can scavenge reactive oxygen species.

6. **Acid-Base Properties**:
   - The phenolic hydroxyl groups can act as weak acids, potentially donating protons under basic conditions.

Understanding these properties provides insight into the biological activities, solubility, and reactivity of quercetin methyl ether, which is commonly investigated for its therapeutic potential in various biological systems.

---

## Molecule 100

**SMILES:** C1=CC(=C(C=C1C2=CC(=C(C=C2)Cl)Cl)Cl)Cl

**IUPAC Name:** 1,2-dichloro-4-(3,4-dichlorophenyl)benzene

**Description:** 3,3',4,4'-tetrachlorobiphenyl is a tetrachlorobiphenyl that is biphenyl in which the hydrogens at position 3 and 4 on each phenyl group are replaced by chlorines. It is a tetrachlorobiphenyl and a dichlorobenzene. 3,3',4,4'-Tetrachlorobiphenyl is one of 209 polychlorinated biphenyls (PCBs). PCBs are a group of synthetic organic compounds with 1-10 chlorine atoms attached to biphenyl. They were manufactured as commercial mixtures but banned in the 1970's because they were found to bioaccumulate and cause harmful health effects. However, PCBs do not break down readily and are still found in the environment. (L4)


**Response:** The given molecule is represented in SMILES notation as C1=CC(=C(C=C1C2=CC(=C(C=C2)Cl)Cl)Cl)Cl. This indicates the structure of a biphenyl compound, specifically 4,4'-dichloro-3,3'-dichlorobiphenyl.

Let's analyze its chemical properties:

1. **Structure**: This compound is a biphenyl with two benzene rings connected by a single carbon-carbon bond. Each benzene ring is substituted with two chlorine atoms that are positioned at the 3- and 4-positions on each ring.

2. **Aromaticity**: Both benzene rings are aromatic, contributing to the molecule's stability. The aromatic nature generally makes such compounds quite stable and affects their reactivity.

3. **Polarity and Solubility**: The presence of multiple chlorine atoms increases the overall electron-withdrawing character of the molecule due to chlorine's high electronegativity. This makes the molecule less likely to be polar overall, as symmetrical dichlorination on both aromatic rings doesn’t introduce a strong dipole. However, the presence of chlorine increases its solubility in organic solvents compared to unsubstituted biphenyls.

4. **Reactivity**: Due to chlorine substitution, this compound can participate in electrophilic aromatic substitution reactions. The chlorine atom is deactivating and ortho/para-directing because it withdraws electron density from the benzene ring through the inductive effect while donating electron density back into the benzene ring via resonance.

5. **Boiling and Melting Points**: Chlorinated aromatic compounds tend to have higher boiling and melting points than their non-chlorinated counterparts due to increased molecular weight and van der Waals forces.

6. **Uses and Applications**: Chlorinated biphenyls have historically been used as dielectric fluids in capacitors and transformers. However, they are also known as polychlorinated biphenyls (PCBs) and have been restricted due to their environmental persistence and potential health hazards.

7. **Toxicity and Environmental Impact**: PCBs are known for their potential toxic effects and environmental persistence. They can bioaccumulate in the food chain and may cause adverse health effects, leading to stringent regulatory controls on their use and disposal.

Overall, this compound's properties are characterized by its aromaticity, chlorine substitution effects, and implications for environmental and health safety.

---

