Basic information
- CAS
67483-35-6- Standard SMILES
C[C@]12C=CC(=O)C=C1CC(O)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC2(O)CCC(=O)O- InChIKey
SKUPDFJBAPCFAJ-SAQXHWHSSA-N- Molecular formula
- C22H30O5
- Average molar mass
- 374.5 g/mol
- Monoisotopic mass
- 374.20932405
Overview
RN given refers to (17alpha)-isomer
Names & identifiers
- Preferred name
- Dihydroxy-6,7-dihydrocanrenone
- IUPAC
- 3-[(8R,9S,10R,13S,14S)-7,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propanoic acid
- English name
- dihydroxy-6,7-dihydrocanrenone
- Molecular formula
- C22H30O5
- Molecular weight
- 374.47
Names & synonyms
6,7-Dhc6,7-Dihydroxy-3-oxo-4-pregnene-21,17-carbolactoneDihydroxy-6,7-dihydrocanrenone6,7-Dihydroxy-6,7-dihydrocanrenone67483-35-6RefChem:133978Pregn-4-ene-21-carboxylic acid, 6,7,17-trihydroxy-3-oxo-, gamma-lactone, (17alpha)-3-[(8R,9S,10R,13S,14S)-7,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propanoic acidPregn-4-ene-21-carboxylic acid, 6,7,17-trihydroxy-3-oxo-, γ-lactone, (17α)- (9CI)
Database identifiers
- CAS
67483-35-6- PubChem CID
- 3080909
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 94.8 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 739
Physicochemical properties
- Boiling point
- 591.274 · 591.274±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.3 · 1.300±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 13.522 · 13.522±0.70(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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