Basic information
- CAS
39845-47-1- Standard SMILES
C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3[C@@H](CC)C[C@@]21C- InChIKey
XDNAXLLZXDEEDC-UQNKQVHQSA-N- Molecular formula
- C22H28O2
- Average molar mass
- 324.5 g/mol
- Monoisotopic mass
- 324.20893013
Names & identifiers
- Preferred name
- 11-beta-Ethyl-17-alpha-ethinylestradiol
- IUPAC
- (8S,9S,11S,13S,14S,17R)-11-ethyl-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
Names & synonyms
39845-47-111-beta-Ethyl-17-alpha-ethinylestradiol11beta-Ethyl-17alpha-ethinylestradiol11-beta-Ethyl-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-ethyl-CHEMBL1627611DTXSID0096041311-Ethyl-19-norpregna-1(10),2,4-trien-20-yne-3,17-diol11beta-Ethyl-17alpha-19-norpregna-1(10),2,4-trien-20-yne-3,17-diol
Database identifiers
- CAS
39845-47-1- PubChem CID
- 68586
- DTXSID
DTXSID00960413- ChEMBL
CHEMBL1627611- Nikkaji
- J658.102A
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 547
Experimental & physicochemical properties
LogP4.28
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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