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Basic information
- CAS
31020-68-5- Standard SMILES
CC12CCC3C(CCC4CC(O)CCC43C)C1CCC2CC#N- InChIKey
OPCMXKMPHKWUSD-UHFFFAOYSA-N- Molecular formula
- C21H33NO
- Average molar mass
- 315.5 g/mol
- Monoisotopic mass
- 315.25621468
Names & identifiers
- Preferred name
- 3-Hydroxypregnane-21-nitrile
- IUPAC
- 2-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)acetonitrile
Names & synonyms
31020-68-53-hydroxypregnane-21-nitrile31020-69-6NSC130278DTXSID80953141NSC130275NSC130276NSC130277NSC-130275NSC-130276NSC-130277NSC-130278
Database identifiers
- CAS
31020-68-5、31020-69-6- PubChem CID
- 279552
- DTXSID
DTXSID80953141
Properties
Computed structural propertiesFilling in
- XLogP
- 5.3
- Topological polar surface area
- 44 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 521
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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