Summary

Molecular formula: C27H40O4
SMILES: OC(=O)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2C(=O)C[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C
InChI: InChI=1S/C27H40O4/c1-16(7-8-22(30)31)17-9-14-27(6)23-18(10-13-26(17,27)5)25(4)12-11-21(29)24(2,3)20(25)15-19(23)28/h16-17,20H,7-15H2,1-6H3,(H,30,31)/t16-,17-,20+,25-,26-,27+/m1/s1
InChIKey: JTEXACAUXDMYDF-GAEDQJCFSA-N

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C3=C(C(=O)CC2C1)C1CCCC1CC3

Scaffold Graph/Node level:
OC1CCC2C(C1)CC(O)C1C3CCCC3CCC21

Scaffold Graph level:
CC1CCC2C(C1)CC(C)C1C3CCCC3CCC21

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Chemical classification

Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules
Class: Prenol lipids
Sub class: Triterpenoids

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Synonymous chemical names:
4,4,14 a -trimethyl-3,7-dioxo-5 a -chol-8-en-24-oic acid

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External chemical identifiers:
ZINC_ZINC000095562593

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Chemical structure download