Summary

Molecular formula: C35H50O4
SMILES: O[C@H]1CC[C@]2([C@@](C1)(O)[C@H](C=C1C2CC[C@]2(C1CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)OC(=O)c1ccccc1)C
InChI: InChI=1S/C35H50O4/c1-22(2)23(3)12-13-24(4)28-14-15-29-27-20-31(39-32(37)25-10-8-7-9-11-25)35(38)21-26(36)16-19-34(35,6)30(27)17-18-33(28,29)5/h7-13,20,22-24,26,28-31,36,38H,14-19,21H2,1-6H3/b13-12+/t23-,24+,26-,28+,29?,30?,31-,33+,34+,35-/m0/s1
InChIKey: QPEMNZQKGBYUMV-LQMRAOCTSA-N

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1C=C2C3CCCC3CCC2C2CCCCC12)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CC2C3CCCC3CCC2C2CCCCC12)C1CCCCC1

Scaffold Graph level:
CC(CC1CC2C3CCCC3CCC2C2CCCCC12)C1CCCCC1

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Chemical classification

Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules
Class: Steroids and steroid derivatives
Sub class: Ergostane steroids

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Synonymous chemical names:
3b,5a,6a-trihydroxyergosta-7,22-diene 6-o-benzoate

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External chemical identifiers:
CID_139584507; NPATLAS_NPA005082; CHEMSPIDER_78436848

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Chemical structure download