11-beta-Methyl-17-alpha-ethinylestradiol
Basic information
- CAS
13655-95-3- Standard SMILES
C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3[C@@H](C)C[C@@]21C- InChIKey
KGJRLCXIOBYRKF-QDOXYTLXSA-N- Molecular formula
- C21H26O2
- Average molar mass
- 310.4 g/mol
- Monoisotopic mass
- 310.19328007
Names & identifiers
- Preferred name
- 11-beta-Methyl-17-alpha-ethinylestradiol
- IUPAC
- (8S,9S,11S,13S,14S,17R)-17-ethynyl-11,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
Names & synonyms
13655-95-311-beta-Methyl-17-alpha-ethinylestradiol11-beta-Methyl-19-nor-17-alpha-pregna-1,3,5(10)-trien-20-yne-3,17-diol19-Nor-17-alpha-pregna-1,3,5(10)-trien-20-yne-3,17-diol, 11-beta-methyl-SCHEMBL10601350DTXSID3092947211-Methyl-19-norpregna-1(10),2,4-trien-20-yne-3,17-diol11beta-Methyl-17alpha-19-norpregna-1(10),2,4-trien-20-yne-3,17-diol
Database identifiers
- CAS
13655-95-3- PubChem CID
- 66468
- DTXSID
DTXSID30929472
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 533
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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