Biemnasterol

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Basic information

CAS: 153229-20-0
Standard SMILES: C=C(C)[C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: IBFQWGIEQHTWFU-LYHJVHLQSA-N
Molecular formula: C28H44O3
Average molar mass: 428.6 g/mol
Monoisotopic mass: 428.32904526

Overview

Biemnasterol has been reported in Biemna with data available.

Names & identifiers

Preferred name: Biemnasterol
IUPAC: (3S,5R,6R,9S,10R,13R,14R,17R)-17-[(2R,3E,5R)-5,6-dimethylhepta-3,6-dien-2-yl]-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol
English name: biemnasterol
Molecular formula: C28H44O3
Molecular weight: 428.65

Names & synonyms

Biemnasterol153229-20-0(3S,5R,6R,9S,10R,13R,14R,17R)-17-[(2R,3E,5R)-5,6-dimethylhepta-3,6-dien-2-yl]-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol(3S,5R,6R,9S,10R,13R,14R,17R)-17-((2R,3E,5R)-5,6-dimethylhepta-3,6-dien-2-yl)-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta(a)phenanthrene-3,5,6-triolRefChem:119770(3S,5R,6R,10R,13R,17R)-17-((2R,3E)-5,6-dimethylhepta-3,6-dien-2-yl)-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta(a)phenanthrene-3,5,6-triolCHEMBL462955(3beta,5alpha,6beta,22E,24R)-Ergosta-7,22,25-triene-3,5,6-triolErgosta-7,22,25-triene-3,5,6-triol, (3beta,5alpha,6beta,22E,24R)-Ergosta-7,22,25-triene-3,5,6-triol, (3β,5α,6β,22E,24R)-

Database identifiers

CAS: 153229-20-0
PubChem CID: 6440930
ChEMBL: CHEMBL462955

Properties

Computed structural properties

XLogP: 5.7
Topological polar surface area: 60.7 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 31
Formal charge: 0
Complexity: 783

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Compound notes

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