Basic information
- CAS
6793-15-3- Standard SMILES
CC(=O)[C@H]1CC[C@]2(O)[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)c3ccccc3)[C@]12C- InChIKey
VPFFDNDJDXYGTG-QVCYJBAMSA-N- Molecular formula
- C28H36O5
- Average molar mass
- 452.6 g/mol
Names & identifiers
- Preferred name
- [(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate
- IUPAC
- [(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate
- English name
- Benzoylramanone
- Molecular formula
- C28H36O5
- Molecular weight
- 452.58
Names & synonyms
Benzoylramanone(17α)-3β,12β,14β-Trihydroxypregn-5-en-20-one 12-benzoate(17α)-12β-(Benzoyloxy)-3β,14β-dihydroxypregn-5-en-20-onePregn-5-en-20-one, 12-(benzoyloxy)-3,14-dihydroxy-, (3β,12β,14β)-
Database identifiers
- CAS
6793-15-3
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 83.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 843
Physicochemical properties
- Melting point
- 222 · 222-226 °C
- Boiling point
- 596.133 · 596.133±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.238 · 1.238±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 13.889 · 13.889±0.70(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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