Basic information
- CAS
3398-11-6- Standard SMILES
C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](O)[C@H]3[C@@H]1CC[C@@H]2O- InChIKey
CQPNIWHVQNCXHA-HTPGKPQGSA-N- Molecular formula
- C18H24O3
- Average molar mass
- 288.4 g/mol
- Monoisotopic mass
- 288.17254462
Overview
7alpha-hydroxyestradiol is a 7alpha-hydroxy steroid that is 17beta-estradiol substituted by an alpha-hydroxy group at position 7. It has a role as a human xenobiotic metabolite. It is a phenolic steroid, a member of phenols, a 17beta-hydroxy steroid, a 3-hydroxy steroid and a 7alpha-hydroxy steroid. It is functionally related to a 17beta-estradiol. It derives from a hydride of an estrane.
Names & identifiers
- Preferred name
- (7alpha,17beta)-Estra-1,3,5(10)-triene-3,7,17-triol
- IUPAC
- (7R,8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,7,17-triol
- English name
- estra-1,3,5(10)-triene-3,7,17-triol
- Molecular formula
- C18H24O3
- Molecular weight
- 288.38
Names & synonyms
NSC 89844Estra-1,3,5(10)-triene-3,7,17-triol3398-11-6RefChem:906275(7alpha,17beta)-estra-1,3,5(10)-triene-3,7,17-triol7alpha-hydroxyestradiol7alpha-hydroxy-beta-estradiol7alpha-hydroxyestradiol-17beta7alpha-hydroxy-17beta-estradiolestra-1,3,5(10)-triene-3,7alpha,17beta-triol(7alpha,17beta)-estra-1(10),2,4-triene-3,7,17-triol(7alpha,17beta)-estra-1,3,5(10)-trien-3,7,17-triol
Show more names
7a-hydroxyestradiol7a-Hydroxy-b-estradiol7a-Hydroxyestradiol-17b7a-Hydroxy-17b-estradiolSCHEMBL5188744CHEMBL1627570CHEBI:87598DTXSID601384021
Database identifiers
- CAS
3398-11-6- PubChem CID
- 259693
- DTXSID
DTXSID601384021- ChEMBL
CHEMBL1627570- ChEBI
CHEBI:87598
Properties
Computed structural properties
- XLogP
- 2.9
- 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
- 411
Physicochemical properties
- Melting point
- 255 · 255-257 °C
- Boiling point
- 493.107 · 493.107±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.256 · 1.256±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 10.167 · 10.167±0.70(predicted)
Chemistry & industry
Additional notes
DefinitionChEBI: A 7alpha-hydroxy steroid that is 17beta-estradiol substituted by an alpha-hydroxy group at position 7.
Related reactions
0 records
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Compound notes
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