Basic information
- CAS
6947-45-1- Standard SMILES
COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(C)=O)[C@@](C)(O)C[C@@H]12- InChIKey
AQYZEWWPIBKYCF-BTOHRNCKSA-N- Molecular formula
- C22H30O4
- Average molar mass
- 358.5 g/mol
- Monoisotopic mass
- 358.21440943
Overview
3-Methoxy-16-methylestra-1,3,5(10)-triene-16beta,17beta-diol 17-acetate is a steroid ester.
Names & identifiers
- Preferred name
- 3-Methoxy-16-methylestra-1,3,5(10)-triene-16beta,17beta-diol 17-acetate
- IUPAC
- [(8R,9S,13S,14S,16S,17R)-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
3-Methoxy-16-methylestra-1,3,5(10)-triene-16beta,17beta-diol 17-acetate6947-45-1[(8R,9S,13S,14S,16S,17R)-16-hydroxy-3-methoxy-13,16-dimethyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetateCHEBI:79498DTXSID40989401NSC56956NSC-56956Q2714858116-Hydroxy-3-methoxy-16-methylestra-1(10),2,4-trien-17-yl acetate16beta-Hydroxy-3-methoxy-16alpha-methylestra-1(10),2,4-trien-17beta-yl acetate
Database identifiers
- CAS
6947-45-1- PubChem CID
- 245237
- DTXSID
DTXSID40989401- ChEBI
CHEBI:79498- Nikkaji
- J2.791.423C
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
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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