15-hydroxy-7-[(4S)-6-((125I)iodomethyl)-4-methyl-3-(3-methylbutanoyloxy)-5-(trioxidanyl)oxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

C31H47IO10 — CID 59872913

About 15-hydroxy-7-[(4S)-6-((125I)iodomethyl)-4-methyl-3-(3-methylbutanoyloxy)-5-(trioxidanyl)oxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

15-hydroxy-7-[(4S)-6-((125I)iodomethyl)-4-methyl-3-(3-methylbutanoyloxy)-5-(trioxidanyl)oxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (PubChem CID 59872913) has the molecular formula C31H47IO10 and a molecular weight of 704.61 g/mol. Its IUPAC name is 15-hydroxy-7-[(4S)-6-((125I)iodomethyl)-4-methyl-3-(3-methylbutanoyloxy)-5-(trioxidanyl)oxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.

Molecular Properties

• Compound Name: 15-hydroxy-7-[(4S)-6-((125I)iodomethyl)-4-methyl-3-(3-methylbutanoyloxy)-5-(trioxidanyl)oxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
• PubChem CID: 59872913
• Molecular Formula: C31H47IO10
• Molecular Weight: 704.61 g/mol
• Exact Mass: 704.22
• IUPAC Name: 15-hydroxy-7-[(4S)-6-((125I)iodomethyl)-4-methyl-3-(3-methylbutanoyloxy)-5-(trioxidanyl)oxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
• SMILES: C=C1C2CCC3C4(C)CC(OC5OC(C[125I])C(OOO)[C@@H](C)C5OC(=O)CC(C)C)CC(C(=O)O)C4CCC3(C2)C1O
• InChI: InChI=1S/C31H47IO10/c1-15(2)10-24(33)40-26-17(4)25(41-42-37)22(14-32)39-29(26)38-19-11-20(28(35)36)21-8-9-31-12-18(16(3)27(31)34)6-7-23(31)30(21,5)13-19/h15,17-23,25-27,29,34,37H,3,6-14H2,1-2,4-5H3,(H,35,36)/t17-,18?,19?,20?,21?,22?,23?,25?,26?,27?,29?,30?,31?/m1/s1/i32-2
• InChIKey: SYAAUNDHNUGGLL-WSRSHMQLSA-N
• XLogP: 5.16
• TPSA: 140.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.61
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15-hydroxy-7-[(4S)-6-((125I)iodomethyl)-4-methyl-3-(3-methylbutanoyloxy)-5-(trioxidanyl)oxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?

The IUPAC name of 15-hydroxy-7-[(4S)-6-((125I)iodomethyl)-4-methyl-3-(3-methylbutanoyloxy)-5-(trioxidanyl)oxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (CID 59872913) is 15-hydroxy-7-[(4S)-6-((125I)iodomethyl)-4-methyl-3-(3-methylbutanoyloxy)-5-(trioxidanyl)oxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.

What is the SMILES notation for 15-hydroxy-7-[(4S)-6-((125I)iodomethyl)-4-methyl-3-(3-methylbutanoyloxy)-5-(trioxidanyl)oxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?

The canonical SMILES for 15-hydroxy-7-[(4S)-6-((125I)iodomethyl)-4-methyl-3-(3-methylbutanoyloxy)-5-(trioxidanyl)oxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is C=C1C2CCC3C4(C)CC(OC5OC(C[125I])C(OOO)[C@@H](C)C5OC(=O)CC(C)C)CC(C(=O)O)C4CCC3(C2)C1O.

What is the InChIKey of 15-hydroxy-7-[(4S)-6-((125I)iodomethyl)-4-methyl-3-(3-methylbutanoyloxy)-5-(trioxidanyl)oxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?

The InChIKey is SYAAUNDHNUGGLL-WSRSHMQLSA-N. The full InChI is InChI=1S/C31H47IO10/c1-15(2)10-24(33)40-26-17(4)25(41-42-37)22(14-32)39-29(26)38-19-11-20(28(35)36)21-8-9-31-12-18(16(3)27(31)34)6-7-23(31)30(21,5)13-19/h15,17-23,25-27,29,34,37H,3,6-14H2,1-2,4-5H3,(H,35,36)/t17-,18?,19?,20?,21?,22?,23?,25?,26?,27?,29?,30?,31?/m1/s1/i32-2.

What are the key properties of 15-hydroxy-7-[(4S)-6-((125I)iodomethyl)-4-methyl-3-(3-methylbutanoyloxy)-5-(trioxidanyl)oxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?

15-hydroxy-7-[(4S)-6-((125I)iodomethyl)-4-methyl-3-(3-methylbutanoyloxy)-5-(trioxidanyl)oxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid has a molecular weight of 704.61 g/mol, XLogP of 5.16, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 15-hydroxy-7-[(4S)-6-((125I)iodomethyl)-4-methyl-3-(3-methylbutanoyloxy)-5-(trioxidanyl)oxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is sourced from PubChem (CID 59872913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).