Basic information
- CAS
7704-94-1- Standard SMILES
C[C@@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)C3=CC(=O)[C@]12C- InChIKey
KHZQRFSMAFDOAK-VOBCLVGFSA-N- Molecular formula
- C21H32O2
- Average molar mass
- 316.5 g/mol
Names & identifiers
- Preferred name
- 5alpha-Pregn-9(11)-en-12-one, 20beta-hydroxy-
- IUPAC
- (5R,8S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one
- English name
- (20R)-20-Hydroxy-5α-pregn-9(11)-en-12-one
- Molecular formula
- C21H32O2
- Molecular weight
- 316.48
Names & synonyms
5.alpha.-Pregn-9(11)-en-12-one, 20.beta.-hydroxy-KHZQRFSMAFDOAK-VOBCLVGFSA-N20-Hydroxypregn-9(11)-en-12-one #(20R)-20-Hydroxy-5α-pregn-9(11)-en-12-one5α-Pregn-9(11)-en-12-one, 20β-hydroxy- (8CI)
Database identifiers
- CAS
7704-94-1- Nikkaji
- J143.269I
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 550
Physicochemical properties
- Boiling point
- 451.725 · 451.725±14.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.091 · 1.091±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 14.852 · 14.852±0.20(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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