14-Hydroxyestradiol
Basic information
- CAS
16288-09-8- Standard SMILES
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@]1(O)CC[C@@H]2O- InChIKey
RNAMCOMPBVHJSV-UYTYNIKBSA-N- Molecular formula
- C18H24O3
- Average molar mass
- 288.4 g/mol
- Monoisotopic mass
- 288.17254462
Overview
displays digoxin-like immunoreactivity; RN given refers to (17beta)-isomer
Names & identifiers
- Preferred name
- 14-Hydroxyestradiol
- IUPAC
- (8R,9S,13R,14R,17S)-13-methyl-7,8,9,11,12,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,14,17-triol
- English name
- 14-hydroxyestradiol
- Molecular formula
- C18H24O3
- Molecular weight
- 288.38
Names & synonyms
14-Hydroxyestradiol16288-09-8RefChem:78647DTXSID80936757Estra-1(10),2,4-triene-3,14,17-triolEstra-1(10),2,4-triene-3,14,17beta-triolEstra-1,3,5(10)-triene-3,14,17-triol, (17beta)-Estra-1,3,5(10)-triene-3,14,17-triol, (17β)- (9CI)
Database identifiers
- CAS
16288-09-8- PubChem CID
- 66843
- DTXSID
DTXSID80936757
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 60.7 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 425
Physicochemical properties
- Boiling point
- 485.6 · 485.6±45.0 °C(Predicted)
- Density
- 1.285 · 1.285±0.06 g/cm3(Predicted)
- pka
- 10.22 · 10.22±0.70(Predicted)
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Related reactions
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Compound notes
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