1-Methoxy-4,9-cyclo-9,10-secoandrosta-1,3,5(10)-trien-17-ol
Basic information
- CAS
4787-75-1- Standard SMILES
COc1ccc2c(c1C)CCC1C2CCC2(C)C1CC[C@@H]2O- InChIKey
NGINMLINNBUIBK-DRZUXFPHSA-N- Molecular formula
- C20H28O2
- Average molar mass
- 300.4 g/mol
- Monoisotopic mass
- 300.20893013
Names & identifiers
- Preferred name
- 1-Methoxy-4,9-cyclo-9,10-secoandrosta-1,3,5(10)-trien-17-ol
- IUPAC
- (17S)-3-methoxy-4,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
Names & synonyms
DTXSID509639544787-75-11-Methoxy-4,9-cyclo-9,10-secoandrosta-1,3,5(10)-trien-17-ol1-Methoxy-4,9-cyclo-9,10-secoandrosta-1,3,5(10)-trien-17alpha-ol
Database identifiers
- CAS
4787-75-1- PubChem CID
- 20918
- DTXSID
DTXSID50963954
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 422
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Compound notes
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