18-[(E)-17-carboxy-6-(2,5-dioxooxolan-3-yl)heptadec-4-en-9-yl]-5,9-dimethyl-14,16-dioxo-20-propan-2-yl-15-oxapentacyclo[10.5.3.01,10.04,9.013,17]icosane-5-carboxylic acid

C47H70O10 — CID 138642643

IUPAC18-[(E)-17-carboxy-6-(2,5-dioxooxolan-3-yl)heptadec-4-en-9-yl]-5,9-dimethyl-14,16-dioxo-20-propan-2-yl-15-oxapentacyclo[10.5.3.01,10.04,9.013,17]icosane-5-carboxylic acid
SMILESCCC/C=C/C(CCC(CCCCCCCCC(=O)O)C1CC(C(C)C)C2CC3C4(C)CCCC(C)(C(=O)O)C4CCC13C1C(=O)OC(=O)C21)C1CC(=O)OC1=O
InChIInChI=1S/C47H70O10/c1-6-7-12-16-29(32-27-38(50)56-41(32)51)19-20-30(17-13-10-8-9-11-14-18-37(48)49)34-25-31(28(2)3)33-26-36-45(4)22-15-23-46(5,44(54)55)35(45)21-24-47(34,36)40-39(33)42(52)57-43(40)53/h12,16,28-36,39-40H,6-11,13-15,17-27H2,1-5H3,(H,48,49)(H,54,55)/b16-12+
InChIKeyGRXSGPMVJIOUQN-FOWTUZBSSA-N
MW795.07 g/mol
LogP9.57
Rot. Bonds19

About 18-[(E)-17-carboxy-6-(2,5-dioxooxolan-3-yl)heptadec-4-en-9-yl]-5,9-dimethyl-14,16-dioxo-20-propan-2-yl-15-oxapentacyclo[10.5.3.01,10.04,9.013,17]icosane-5-carboxylic acid

18-[(E)-17-carboxy-6-(2,5-dioxooxolan-3-yl)heptadec-4-en-9-yl]-5,9-dimethyl-14,16-dioxo-20-propan-2-yl-15-oxapentacyclo[10.5.3.01,10.04,9.013,17]icosane-5-carboxylic acid (PubChem CID 138642643) has the molecular formula C47H70O10 and a molecular weight of 795.07 g/mol. Its IUPAC name is 18-[(E)-17-carboxy-6-(2,5-dioxooxolan-3-yl)heptadec-4-en-9-yl]-5,9-dimethyl-14,16-dioxo-20-propan-2-yl-15-oxapentacyclo[10.5.3.01,10.04,9.013,17]icosane-5-carboxylic acid.

Molecular Properties

Compound Name18-[(E)-17-carboxy-6-(2,5-dioxooxolan-3-yl)heptadec-4-en-9-yl]-5,9-dimethyl-14,16-dioxo-20-propan-2-yl-15-oxapentacyclo[10.5.3.01,10.04,9.013,17]icosane-5-carboxylic acid
PubChem CID138642643
Molecular FormulaC47H70O10
Molecular Weight795.07 g/mol
Exact Mass794.50
IUPAC Name18-[(E)-17-carboxy-6-(2,5-dioxooxolan-3-yl)heptadec-4-en-9-yl]-5,9-dimethyl-14,16-dioxo-20-propan-2-yl-15-oxapentacyclo[10.5.3.01,10.04,9.013,17]icosane-5-carboxylic acid
SMILESCCC/C=C/C(CCC(CCCCCCCCC(=O)O)C1CC(C(C)C)C2CC3C4(C)CCCC(C)(C(=O)O)C4CCC13C1C(=O)OC(=O)C21)C1CC(=O)OC1=O
InChIInChI=1S/C47H70O10/c1-6-7-12-16-29(32-27-38(50)56-41(32)51)19-20-30(17-13-10-8-9-11-14-18-37(48)49)34-25-31(28(2)3)33-26-36-45(4)22-15-23-46(5,44(54)55)35(45)21-24-47(34,36)40-39(33)42(52)57-43(40)53/h12,16,28-36,39-40H,6-11,13-15,17-27H2,1-5H3,(H,48,49)(H,54,55)/b16-12+
InChIKeyGRXSGPMVJIOUQN-FOWTUZBSSA-N
XLogP9.57
TPSA161.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.07
LogP ≤ 59.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 18-[(E)-17-carboxy-6-(2,5-dioxooxolan-3-yl)heptadec-4-en-9-yl]-5,9-dimethyl-14,16-dioxo-20-propan-2-yl-15-oxapentacyclo[10.5.3.01,10.04,9.013,17]icosane-5-carboxylic acid?
The IUPAC name of 18-[(E)-17-carboxy-6-(2,5-dioxooxolan-3-yl)heptadec-4-en-9-yl]-5,9-dimethyl-14,16-dioxo-20-propan-2-yl-15-oxapentacyclo[10.5.3.01,10.04,9.013,17]icosane-5-carboxylic acid (CID 138642643) is 18-[(E)-17-carboxy-6-(2,5-dioxooxolan-3-yl)heptadec-4-en-9-yl]-5,9-dimethyl-14,16-dioxo-20-propan-2-yl-15-oxapentacyclo[10.5.3.01,10.04,9.013,17]icosane-5-carboxylic acid.
What is the SMILES notation for 18-[(E)-17-carboxy-6-(2,5-dioxooxolan-3-yl)heptadec-4-en-9-yl]-5,9-dimethyl-14,16-dioxo-20-propan-2-yl-15-oxapentacyclo[10.5.3.01,10.04,9.013,17]icosane-5-carboxylic acid?
The canonical SMILES for 18-[(E)-17-carboxy-6-(2,5-dioxooxolan-3-yl)heptadec-4-en-9-yl]-5,9-dimethyl-14,16-dioxo-20-propan-2-yl-15-oxapentacyclo[10.5.3.01,10.04,9.013,17]icosane-5-carboxylic acid is CCC/C=C/C(CCC(CCCCCCCCC(=O)O)C1CC(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]-5,9-dimethyl-14,16-dioxo-20-propan-2-yl-15-oxapentacyclo[10.5.3.01,10.04,9.013,17]icosane-5-carboxylic acid?
The InChIKey is GRXSGPMVJIOUQN-FOWTUZBSSA-N. The full InChI is InChI=1S/C47H70O10/c1-6-7-12-16-29(32-27-38(50)56-41(32)51)19-20-30(17-13-10-8-9-11-14-18-37(48)49)34-25-31(28(2)3)33-26-36-45(4)22-15-23-46(5,44(54)55)35(45)21-24-47(34,36)40-39(33)42(52)57-43(40)53/h12,16,28-36,39-40H,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]-5,9-dimethyl-14,16-dioxo-20-propan-2-yl-15-oxapentacyclo[10.5.3.01,10.04,9.013,17]icosane-5-carboxylic acid?
18-[(E)-17-carboxy-6-(2,5-dioxooxolan-3-yl)heptadec-4-en-9-yl]-5,9-dimethyl-14,16-dioxo-20-propan-2-yl-15-oxapentacyclo[10.5.3.01,10.04,9.013,17]icosane-5-carboxylic acid has a molecular weight of 795.07 g/mol, XLogP of 9.57, 19 rotatable bonds, 2 hydrogen bond donors, and 8 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]-5,9-dimethyl-14,16-dioxo-20-propan-2-yl-15-oxapentacyclo[10.5.3.01,10.04,9.013,17]icosane-5-carboxylic acid is sourced from PubChem (CID 138642643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).