Basic information
- CAS
129000-39-1- Standard SMILES
CC[C@H]1C[C@]2(C)[C@@H](O)[C@H](F)C[C@H]2[C@@H]2CCc3cc(O)ccc3[C@@H]12- InChIKey
BLLQFETUFOJMGB-PVPZMVGNSA-N- Molecular formula
- C20H27FO2
- Average molar mass
- 318.4 g/mol
- Monoisotopic mass
- 318.19950826
Overview
RNs & structure given in first source; RN given refers to parent
Names & identifiers
- Preferred name
- 11-Ethyl-16-fluoroestradiol
- IUPAC
- (8S,9S,11S,13S,14S,16R,17R)-11-ethyl-16-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
- English name
- 11-ethyl-16-fluoroestradiol
- Molecular formula
- C20H27FO2
- Molecular weight
- 318.43
Names & synonyms
129000-39-111-Et-Fes11-Ethyl-16-fluoroestradiolRefChem:77852(11beta,16alpha,17beta)-11-Ethyl-16-fluoroestra-1,3,5(10)-triene-3,17-diolCHEMBL1627545DTXSID2092627311-Ethyl-16-fluoroestra-1(10),2,4-triene-3,17-diol11beta-Ethyl-16alpha-fluoroestra-1(10),2,4-triene-3,17beta-diolEstra-1,3,5(10)-triene-3,17-diol, 11-ethyl-16-fluoro-, (11beta,16alpha,17beta)-Flortaucipir Impurity 45Estra-1,3,5(10)-triene-3,17-diol, 11-ethyl-16-fluoro-, (11β,16α,17β)- (9CI)
Database identifiers
- CAS
129000-39-1- PubChem CID
- 67397
- DTXSID
DTXSID20926273- ChEMBL
CHEMBL1627545- Nikkaji
- J358.528J
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 455
Physicochemical properties
- Boiling point
- 468.566 · 468.566±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.197 · 1.197±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 10.227 · 10.227±0.70(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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