[(6S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6-(trifluoromethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
Basic information
- CAS
2386-05-2- Standard SMILES
CC(=O)O[C@H]1CC[C@H]2[C@@H]3C[C@H](C(F)(F)F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
UJAUIJIBACQMCG-CWFJNAJYSA-N- Molecular formula
- C22H29F3O3
- Average molar mass
- 398.5 g/mol
- Monoisotopic mass
- 398.20687927
Names & identifiers
- Preferred name
- [(6S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6-(trifluoromethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
- IUPAC
- [(6S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6-(trifluoromethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
- English name
- [(6S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6-(trifluoromethyl)-1 ,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl ] acetate
- Molecular formula
- C22H29F3O3
- Molecular weight
- 398.46
Names & synonyms
2386-05-2NSC56950DTXSID90946660NSC-569503-Oxo-6-(trifluoromethyl)androst-4-en-17-yl acetate3-Oxo-6alpha-(trifluoromethyl)androst-4-en-17beta-yl acetate[(6S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6-(trifluoromethyl)-1 ,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl ] acetateAndrost-4-en-3-one, 17-(acetyloxy)-6-(trifluoromethyl)-, (6α,17β)- (9CI)
Database identifiers
- CAS
2386-05-2- PubChem CID
- 245231
- DTXSID
DTXSID90946660
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 727
Physicochemical properties
- Melting point
- 153 · 153-155 °C
- Boiling point
- 443.8 · 443.8±45.0 °C(Predicted)
- Density
- 1.21 · 1.21±0.1 g/cm3(Predicted)
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Compound notes
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