Summary

Molecular formula: C27H40O3
SMILES: OC(=O)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC=C1C2=CCC2[C@]1(C)CCC(=O)C2(C)C)C)C
InChI: InChI=1S/C27H40O3/c1-17(7-10-23(29)30)18-11-15-27(6)20-8-9-21-24(2,3)22(28)13-14-25(21,4)19(20)12-16-26(18,27)5/h8,12,17-18,21H,7,9-11,13-16H2,1-6H3,(H,29,30)/t17-,18-,21?,25-,26-,27+/m1/s1
InChIKey: HAJDPRAOKXTNST-GFACTUGDSA-N

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C3=CCC4CCCC4C3=CCC2C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C4CCCC4CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C4CCCC4CCC23)C1

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Chemical classification

Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules
Class: Steroids and steroid derivatives
Sub class: Bile acids, alcohols and derivatives

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Synonymous chemical names:
4,4,14 a -trimethyl-5 a -chol-7,9(11)-dien-3-oxo-24-oic acid, 4,4,14-trimethyl-5-chol-7,9(11)-dien-3-oxo-24-oic acid

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Chemical structure download