18-[17-carboxy-10-(2,5-dioxooxolan-3-yl)heptadec-6-en-8-yl]peroxy-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadecane-5-carboxylic acid

C46H68O12 — CID 72559724

About 18-[17-carboxy-10-(2,5-dioxooxolan-3-yl)heptadec-6-en-8-yl]peroxy-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadecane-5-carboxylic acid

18-[17-carboxy-10-(2,5-dioxooxolan-3-yl)heptadec-6-en-8-yl]peroxy-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadecane-5-carboxylic acid (PubChem CID 72559724) has the molecular formula C46H68O12 and a molecular weight of 813.04 g/mol. Its IUPAC name is 18-[17-carboxy-10-(2,5-dioxooxolan-3-yl)heptadec-6-en-8-yl]peroxy-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadecane-5-carboxylic acid.

Molecular Properties

• Compound Name: 18-[17-carboxy-10-(2,5-dioxooxolan-3-yl)heptadec-6-en-8-yl]peroxy-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadecane-5-carboxylic acid
• PubChem CID: 72559724
• Molecular Formula: C46H68O12
• Molecular Weight: 813.04 g/mol
• Exact Mass: 812.47
• IUPAC Name: 18-[17-carboxy-10-(2,5-dioxooxolan-3-yl)heptadec-6-en-8-yl]peroxy-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadecane-5-carboxylic acid
• SMILES: CCCCCC=CC(CC(CCCCCCCC(=O)O)C1CC(=O)OC1=O)OOC1C(C(C)C)C2CC3C4(C)CCCC(C)(C(=O)O)C4CCC13C1C(=O)OC(=O)C21
• InChI: InChI=1S/C46H68O12/c1-6-7-8-10-14-18-29(24-28(30-26-35(49)55-40(30)50)17-13-11-9-12-15-19-34(47)48)57-58-39-36(27(2)3)31-25-33-44(4)21-16-22-45(5,43(53)54)32(44)20-23-46(33,39)38-37(31)41(51)56-42(38)52/h14,18,27-33,36-39H,6-13,15-17,19-26H2,1-5H3,(H,47,48)(H,53,54)
• InChIKey: WFUTXPLRSPJANP-UHFFFAOYSA-N
• XLogP: 8.63
• TPSA: 179.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.04
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 18-[17-carboxy-10-(2,5-dioxooxolan-3-yl)heptadec-6-en-8-yl]peroxy-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadecane-5-carboxylic acid?

The IUPAC name of 18-[17-carboxy-10-(2,5-dioxooxolan-3-yl)heptadec-6-en-8-yl]peroxy-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadecane-5-carboxylic acid (CID 72559724) is 18-[17-carboxy-10-(2,5-dioxooxolan-3-yl)heptadec-6-en-8-yl]peroxy-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadecane-5-carboxylic acid.

What is the SMILES notation for 18-[17-carboxy-10-(2,5-dioxooxolan-3-yl)heptadec-6-en-8-yl]peroxy-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadecane-5-carboxylic acid?

The canonical SMILES for 18-[17-carboxy-10-(2,5-dioxooxolan-3-yl)heptadec-6-en-8-yl]peroxy-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadecane-5-carboxylic acid is CCCCCC=CC(CC(CCCCCCCC(=O)O)C1CC(=O)OC1=O)OOC1C(C(C)C)C2CC3C4(C)CCCC(C)(C(=O)O)C4CCC13C1C(=O)OC(=O)C21.

What is the InChIKey of 18-[17-carboxy-10-(2,5-dioxooxolan-3-yl)heptadec-6-en-8-yl]peroxy-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadecane-5-carboxylic acid?

The InChIKey is WFUTXPLRSPJANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H68O12/c1-6-7-8-10-14-18-29(24-28(30-26-35(49)55-40(30)50)17-13-11-9-12-15-19-34(47)48)57-58-39-36(27(2)3)31-25-33-44(4)21-16-22-45(5,43(53)54)32(44)20-23-46(33,39)38-37(31)41(51)56-42(38)52/h14,18,27-33,36-39H,6-13,15-17,19-26H2,1-5H3,(H,47,48)(H,53,54).

What are the key properties of 18-[17-carboxy-10-(2,5-dioxooxolan-3-yl)heptadec-6-en-8-yl]peroxy-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadecane-5-carboxylic acid?

18-[17-carboxy-10-(2,5-dioxooxolan-3-yl)heptadec-6-en-8-yl]peroxy-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadecane-5-carboxylic acid has a molecular weight of 813.04 g/mol, XLogP of 8.63, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[17-carboxy-10-(2,5-dioxooxolan-3-yl)heptadec-6-en-8-yl]peroxy-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadecane-5-carboxylic acid is sourced from PubChem (CID 72559724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).