Basic information
- CAS
64584-80-1- Standard SMILES
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=NOc5ccc(C(F)(F)F)cc5)CC[C@@]43C)[C@@H]1CC[C@@H]2O- InChIKey
NIMMANWFSVWGSX-OOPVGHQCSA-N- Molecular formula
- C26H32F3NO2
- Average molar mass
- 447.5 g/mol
- Monoisotopic mass
- 447.23851375
Names & identifiers
- Preferred name
- 17-beta-Hydroxyandrost-4-en-3-one O-(alpha,alpha,alpha-trifluoro-p-tolyl)oxime
- IUPAC
- (8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[4-(trifluoromethyl)phenoxy]imino-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
- English name
- 17β-Hydroxyandrost-4-en-3-one O-(α,α,α-trifluoro-p-tolyl)oxime
- Molecular formula
- C26H32F3NO2
- Molecular weight
- 447.53
Names & synonyms
64584-80-117-beta-Hydroxyandrost-4-en-3-one O-(alpha,alpha,alpha-trifluoro-p-tolyl)oximeAndrost-4-en-3-one, 17-beta-hydroxy-, O-(alpha,alpha,alpha-trifluoro-p-tolyl)oxime17β-Hydroxyandrost-4-en-3-one O-(α,α,α-trifluoro-p-tolyl)oximeAndrost-4-en-3-one, 17-hydroxy-, O-[4-(trifluoromethyl)phenyl]oxime, (17β)- (9CI)
Database identifiers
- CAS
64584-80-1- PubChem CID
- 47440
Properties
Computed structural properties
- XLogP
- 6.3
- Topological polar surface area
- 41.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 784
Physicochemical properties
- Boiling point
- 519.332 · 519.332±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.317 · 1.317±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 15.066 · 15.066±0.60(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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