(22E)-Ergosta-4,6,8,22-tetraen-3-one
Basic information
- CAS
194721-75-0- Standard SMILES
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C=C1C=C3- InChIKey
PVOXMLZUXQNIHC-SBCCYPRHSA-N- Molecular formula
- C28H40O
- Average molar mass
- 392.6 g/mol
- Monoisotopic mass
- 392.3079159
Names & identifiers
- Preferred name
- (22E)-Ergosta-4,6,8,22-tetraen-3-one
- IUPAC
- (10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
Names & synonyms
DTXSID701291558194721-75-0(22E)-Ergosta-4,6,8,22-tetraen-3-one
Database identifiers
- CAS
194721-75-0- PubChem CID
- 11675549
- DTXSID
DTXSID701291558- Nikkaji
- J2.235.489B
Properties
Computed structural properties
- XLogP
- 6.8
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 806
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Compound notes
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