17alpha-Ethylestradiol
Basic information
- CAS
2553-34-6- Standard SMILES
CC[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C- InChIKey
GQHYKMYMSVJXJM-SLHNCBLASA-N- Molecular formula
- C20H28O2
- Average molar mass
- 300.4 g/mol
- Monoisotopic mass
- 300.20893013
Overview
structure given in first source
Names & identifiers
- Preferred name
- 17alpha-Ethylestradiol
- IUPAC
- (8R,9S,13S,14S,17S)-17-ethyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
- English name
- 17-ethylestradiol
- Molecular formula
- C20H28O2
- Molecular weight
- 300.44
Names & synonyms
17-Ethylestradiol2553-34-617alpha-Ethylestradiol19-Nor-17-alpha-pregna-1,3,5(10)-triene-3,17-diolRefChem:908256JL3XDL8DYLCHEMBL162762517-alpha-Ethylestradiol17-alpha-Ethyl-17-beta-estradiolUNII-JL3XDL8DYLSCHEMBL4903619DTXSID10948429
Show more names
19-Norpregna-1,3,5(10)-triene-3,17-diol, (17α)-
BDBM50369735(1S,3aS,3bR,9bS,11aS)-1-ethyl-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-diol17alpha-19-Norpregna-1(10),2,4-triene-3,17-diol(17alpha)-19-Norpregna-1,3,5(10)-triene-3,17-diol
Database identifiers
- CAS
2553-34-6- PubChem CID
- 66428
- DTXSID
DTXSID10948429- ChEMBL
CHEMBL1627625- UNII
- JL3XDL8DYL
- Nikkaji
- J332.186J
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 435
Physicochemical properties
- Boiling point
- 456.7 · 456.7±45.0 °C(Predicted)
- Density
- 1.118 · 1.118±0.06 g/cm3(Predicted)
- pka
- 10.27 · 10.27±0.60(Predicted)
- FDA UNII
- 3 XDL8DYL · JL3XDL8DYL
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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