Basic information
- CAS
148044-30-8- Standard SMILES
C[C@]12CC[C@@H]3c4cc(O)c(O)c(F)c4CC[C@H]3[C@@H]1CC[C@@H]2O- InChIKey
FMHAFUXKLBNHPP-ZICKVNAASA-N- Molecular formula
- C18H23FO3
- Average molar mass
- 306.4 g/mol
- Monoisotopic mass
- 306.16312275
Overview
mediator of hormonol carcinogenesis
Names & identifiers
- Preferred name
- 4-Fluoro-2-hydroxyestradiol
- IUPAC
- (8R,9S,13S,14S,17S)-4-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2,3,17-triol
- English name
- 4-fluoro-2-hydroxyestradiol
- Molecular formula
- C18H23FO3
- Molecular weight
- 306.37
Names & synonyms
4-Fluoro-2-hydroxyestradiol148044-30-84F2OHE2Estra-1,3,5(10)-triene-2,3,17-triol, 4-fluoro-, (17beta)-RefChem:98955DTXSID309332914-Fluoroestra-1(10),2,4-triene-2,3,17-triol4-Fluoroestra-1(10),2,4-triene-2,3,17beta-triolEstra-1,3,5(10)-triene-2,3,17-triol, 4-fluoro-, (17β)- (9CI)
Database identifiers
- CAS
148044-30-8- PubChem CID
- 67404
- DTXSID
DTXSID30933291- Nikkaji
- J608.786H
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 60.7 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 444
Physicochemical properties
- Boiling point
- 465 · 465.0±45.0 °C(Predicted)
- Density
- 1.302 · 1.302±0.06 g/cm3(Predicted)
- pka
- 8.87 · 8.87±0.60(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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