4-Chlorocholest-4-en-3-one
Basic information
- CAS
2066-11-7- Standard SMILES
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=C(Cl)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
SDJLSMWANITDPE-OLZFZNDLSA-N- Molecular formula
- C27H43ClO
- Average molar mass
- 419.1 g/mol
- Monoisotopic mass
- 418.3002437
Names & identifiers
- Preferred name
- 4-Chlorocholest-4-en-3-one
- IUPAC
- (8S,9S,10R,13R,14S,17R)-4-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Names & synonyms
4-Chlorocholest-4-en-3-oneNSC383012066-11-7SDJLSMWANITDPE-OLZFZNDLSA-NNSC-38301
Database identifiers
- CAS
2066-11-7- PubChem CID
- 236185
- Nikkaji
- J1.399.696B
Properties
Computed structural properties
- XLogP
- 9.3
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 5
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 678
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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