Basic information
- CAS
984-84-9- Standard SMILES
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
GWOSBUGZGFVDDS-LKGWFGLDSA-N- Molecular formula
- C27H42O2
- Average molar mass
- 398.6 g/mol
- Monoisotopic mass
- 398.31848058
Overview
cholest-4-ene-3,6-dione has been reported in Cystoseira myrica, Polycladia myrica, and Dendrophyllia cornigera with data available.
Names & identifiers
- Preferred name
- Cholest-4-ene-3,6-dione
- IUPAC
- (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
- English name
- cholest-4-en-3,6-dione
- Molecular formula
- C27H42O2
- Molecular weight
- 398.62
Names & synonyms
Cholest-4-ene-3,6-dioneCholest-4-en-3,6-dione984-84-94ZQO2P8K33DTXSID20913305(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-((2R)-6-methylheptan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta(a)phenanthrene-3,6-dioneRefChem:125647DTXCID9013423134-Cholestene-3,6-dione.DELTA.4-Cholestene-3,6-dioneUNII-4ZQO2P8K33
Show more names
(20R)-Cholest-4-ene-3,6-dione
CHEMBL303255SCHEMBL1770085CHOLEST-5-ENE-3,6-DIONE.delta.(Sup4)-Cholestene-3,6-dioneQ27260721
Database identifiers
- CAS
984-84-9- PubChem CID
- 101934
Properties
Computed structural properties
- XLogP
- 7.6
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 703
Physicochemical properties
- FDA UNII
- 4 ZQO2P8K33 · 4ZQO2P8K33
Chemistry & industry
Suppliers1 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
Related reactions
2 records
Compound notes
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