16alpha-Cyanoestradiol 3-methyl ether
Basic information
- CAS
69381-96-0- Standard SMILES
COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@H](C#N)C[C@@H]12- InChIKey
PLONGUDFRUKIQQ-PJKJDQBBSA-N- Molecular formula
- C20H25NO2
- Average molar mass
- 311.4 g/mol
- Monoisotopic mass
- 311.18852904
Names & identifiers
- Preferred name
- 16alpha-Cyanoestradiol 3-methyl ether
- IUPAC
- (8R,9S,13S,14S,16S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carbonitrile
Names & synonyms
16alpha-Cyanoestradiol 3-methyl ether69381-96-0(8R,9S,13S,14S,16S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carbonitrileDTXSID8098918217-Hydroxy-3-methoxyestra-1(10),2,4-triene-16-carbonitrile17beta-Hydroxy-3-methoxyestra-1(10),2,4-triene-16alpha-carbonitrileEstra-1,3,5(10)-triene-16-carbonitrile, 17-hydroxy-3-methoxy-, (16alpha,17beta)-
Database identifiers
- CAS
69381-96-0- PubChem CID
- 67084
- DTXSID
DTXSID80989182
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 53.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 511
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Compound notes
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