Basic information
- CAS
1999-20-8- Standard SMILES
C[C@]12CC(C(O)C(F)(F)F)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12- InChIKey
HTYHKJJOVXZDHV-QGFNMJCVSA-N- Molecular formula
- C21H31F3O3
- Average molar mass
- 388.5 g/mol
- Monoisotopic mass
- 388.22252933
Names & identifiers
- Preferred name
- (5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
- IUPAC
- (5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
Names & synonyms
1999-20-8MLS002608702NSC45228CHEMBL3391733DTXSID20941961NSC45227NSC-45227NSC-4522817-Hydroxy-2-(2,2,2-trifluoro-1-hydroxyethyl)androstan-3-one17beta-Hydroxy-2-(2,2,2-trifluoro-1-hydroxyethyl)-5alpha-androstan-3-one
Database identifiers
- CAS
1999-20-8- PubChem CID
- 239756
- DTXSID
DTXSID20941961- ChEMBL
CHEMBL3391733
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 620
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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