(16-hydroxy-3-methoxy-13,16-dimethyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl) acetate
Basic information
- CAS
5029-18-5- Standard SMILES
COc1ccc2c(c1)CCC1C2CCC2(C)C1CC(C)(O)C2OC(C)=O- InChIKey
AQYZEWWPIBKYCF-UHFFFAOYSA-N- Molecular formula
- C22H30O4
- Average molar mass
- 358.5 g/mol
- Monoisotopic mass
- 358.21440943
Names & identifiers
- Preferred name
- (16-hydroxy-3-methoxy-13,16-dimethyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl) acetate
- IUPAC
- (16-hydroxy-3-methoxy-13,16-dimethyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl) acetate
Names & synonyms
5029-18-5NCIOpen2_007663(16-hydroxy-3-methoxy-13,16-dimethyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl) acetateDTXSID9041162616-Hydroxy-3-methoxy-16-methylestra-1,3,5(10)-trien-17-yl acetate
Database identifiers
- CAS
5029-18-5- PubChem CID
- 5228529
- DTXSID
DTXSID90411626
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 562
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Related reactions
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Compound notes
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