18-[[(E)-17-carboxy-6-(2,5-dioxooxolan-3-yl)heptadec-4-en-9-yl]peroxymethyl]-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

C47H70O12 — CID 87092150

About 18-[[(E)-17-carboxy-6-(2,5-dioxooxolan-3-yl)heptadec-4-en-9-yl]peroxymethyl]-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-[[(E)-17-carboxy-6-(2,5-dioxooxolan-3-yl)heptadec-4-en-9-yl]peroxymethyl]-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 87092150) has the molecular formula C47H70O12 and a molecular weight of 827.06 g/mol. Its IUPAC name is 18-[[(E)-17-carboxy-6-(2,5-dioxooxolan-3-yl)heptadec-4-en-9-yl]peroxymethyl]-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-[[(E)-17-carboxy-6-(2,5-dioxooxolan-3-yl)heptadec-4-en-9-yl]peroxymethyl]-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: 87092150
• Molecular Formula: C47H70O12
• Molecular Weight: 827.06 g/mol
• Exact Mass: 826.49
• IUPAC Name: 18-[[(E)-17-carboxy-6-(2,5-dioxooxolan-3-yl)heptadec-4-en-9-yl]peroxymethyl]-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: CCC/C=C/C(CCC(CCCCCCCCC(=O)O)OOCC1C(C(C)C)C2CC3C4(C)CCCC(C)(C(=O)O)C4CCC13C1C(=O)OC(=O)C21)C1CC(=O)OC1=O
• InChI: InChI=1S/C47H70O12/c1-6-7-12-16-29(31-26-37(50)57-41(31)51)19-20-30(17-13-10-8-9-11-14-18-36(48)49)59-56-27-33-38(28(2)3)32-25-35-45(4)22-15-23-46(5,44(54)55)34(45)21-24-47(33,35)40-39(32)42(52)58-43(40)53/h12,16,28-35,38-40H,6-11,13-15,17-27H2,1-5H3,(H,48,49)(H,54,55)/b16-12+
• InChIKey: XFBVDYROPDFQPJ-FOWTUZBSSA-N
• XLogP: 8.88
• TPSA: 179.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.06
LogP ≤ 5	8.88
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-[[(E)-17-carboxy-6-(2,5-dioxooxolan-3-yl)heptadec-4-en-9-yl]peroxymethyl]-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-[[(E)-17-carboxy-6-(2,5-dioxooxolan-3-yl)heptadec-4-en-9-yl]peroxymethyl]-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 87092150) is 18-[[(E)-17-carboxy-6-(2,5-dioxooxolan-3-yl)heptadec-4-en-9-yl]peroxymethyl]-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-[[(E)-17-carboxy-6-(2,5-dioxooxolan-3-yl)heptadec-4-en-9-yl]peroxymethyl]-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-[[(E)-17-carboxy-6-(2,5-dioxooxolan-3-yl)heptadec-4-en-9-yl]peroxymethyl]-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 CCC/C=C/C(CCC(CCCCCCCCC(=O)O)OOCC1C(C(C)C)C2CC3C4(C)CCCC(C)(C(=O)O)C4CCC13C1C(=O)OC(=O)C21)C1CC(=O)OC1=O.

What is the InChIKey of 18-[[(E)-17-carboxy-6-(2,5-dioxooxolan-3-yl)heptadec-4-en-9-yl]peroxymethyl]-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 XFBVDYROPDFQPJ-FOWTUZBSSA-N. The full InChI is InChI=1S/C47H70O12/c1-6-7-12-16-29(31-26-37(50)57-41(31)51)19-20-30(17-13-10-8-9-11-14-18-36(48)49)59-56-27-33-38(28(2)3)32-25-35-45(4)22-15-23-46(5,44(54)55)34(45)21-24-47(33,35)40-39(32)42(52)58-43(40)53/h12,16,28-35,38-40H,6-11,13-15,17-27H2,1-5H3,(H,48,49)(H,54,55)/b16-12+.

What are the key properties of 18-[[(E)-17-carboxy-6-(2,5-dioxooxolan-3-yl)heptadec-4-en-9-yl]peroxymethyl]-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-[[(E)-17-carboxy-6-(2,5-dioxooxolan-3-yl)heptadec-4-en-9-yl]peroxymethyl]-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 827.06 g/mol, XLogP of 8.88, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[(E)-17-carboxy-6-(2,5-dioxooxolan-3-yl)heptadec-4-en-9-yl]peroxymethyl]-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 87092150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).