Basic information
- CAS
129000-37-9- Standard SMILES
CO[C@H]1C[C@]2(C)[C@@H](O)[C@H](F)C[C@H]2[C@@H]2CCc3cc(O)ccc3[C@H]21- InChIKey
HPWNWIGEGOPWMQ-RUOITVIXSA-N- Molecular formula
- C19H25FO3
- Average molar mass
- 320.4 g/mol
- Monoisotopic mass
- 320.17877282
Overview
RNs & structure given in first source; RN given refers to parent cpd
Names & identifiers
- Preferred name
- 11-Methoxy-16-fluoroestradiol
- IUPAC
- (8S,9S,11S,13S,14S,16R,17R)-16-fluoro-11-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
- English name
- 11-methoxy-16-fluoroestradiol
- Molecular formula
- C19H25FO3
- Molecular weight
- 320.4
Names & synonyms
129000-37-911-Meo-fes11-Methoxy-16-fluoroestradiolRefChem:7792716-Fluoro-11-methoxyestra-1(10),2,4-triene-3,17-diolCHEMBL1627454SCHEMBL31082245DTXSID6092627216alpha-Fluoro-11beta-methoxyestra-1(10),2,4-triene-3,17beta-diol(11beta,16alpha,17beta)-16-Fluoro-11-methoxyestra-1,3,5(10)-triene-3,17-diolEstra-1,3,5(10)-triene-3,17-diol, 16-fluoro-11-methoxy-, (11beta,16alpha,17beta)-Flortaucipir Impurity 42
Show more names
Estra-1,3,5(10)-triene-3,17-diol, 16-fluoro-11-methoxy-, (11β,16α,17β)- (9CI)
Database identifiers
- CAS
129000-37-9- PubChem CID
- 67396
- DTXSID
DTXSID60926272- ChEMBL
CHEMBL1627454
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 49.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 458
Physicochemical properties
- Boiling point
- 473.537 · 473.537±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.252 · 1.252±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 10.142 · 10.142±0.70(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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