16Beta-Hydroxyestrone
Grundinformationen
- CAS
966-06-3- Standard-SMILES
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@H](O)C2=O- InChIKey
WPOCIZJTELRQMF-LFRCEIEQSA-N- Summenformel
- C18H22O3
- Durchschnittliche Molmasse
- 286,4 g/mol
- Monoisotopische Masse
- 286,15689456
Überblick
16beta-hydroxyestrone is a 3-hydroxy steroid that is estrone substituted by a beta-hydroxy group at position 16. It has a role as an estrogen and a human xenobiotic metabolite. It is a 16beta-hydroxy steroid, a phenolic steroid, a 17-oxo steroid, a secondary alpha-hydroxy ketone, a member of phenols and a 3-hydroxy steroid. It is functionally related to an estrone. It derives from a hydride of an estrane.
Namen und Bezeichner
- Bevorzugter Name
- 16Beta-Hydroxyestrone
- IUPAC
- (8R,9S,13S,14S,16S)-3,16-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
- Englischer Name
- (8R,9S,13S,14S)-3,16-dihydroxy-13-methyl-7,8,9,11,12,14,15,16 octahydro-6H-cyclopenta[a]phenanthren-17-one
- Summenformel
- C18H22O3
- Molmasse
- 286.37
Namen und Synonyme
16beta-Hydroxyestrone966-06-3CHEBI:876283,16-Dihydroxyestra-1,3,5(10)-trien-17-one3,16beta-dihydroxyestra-1,3,5(10)-trien-17-one3,16beta-dihydroxy-estra-1,3,5(10)-trien-17-one(16beta)-3,16-dihydroxyestra-1,3,5(10)-trien-17-one(8R,9S,13S,14S,16S)-3,16-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one(8R,9S,13S,14S,16S)-3,16-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta(a)phenanthren-17-oneRefChem:7908816b-HydroxyestroneSCHEMBL224256
Weitere Namen anzeigen
(8R,9S,13S,14S)-3,16-dihydroxy-13-methyl-7,8,9,11,12,14,15,16 octahydro-6H-cyclopenta[a]phenanthren-17-one
CHEMBL1908079SCHEMBL30489998DTXSID301316033LMST020100463,16-dihydroxy-Estra-1,3,5(10)-trien-17-one3,16beta-Dihydroxyestra-1(10),2,4-trien-17-oneQ27159788
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,6
- Polarare Oberfläche (TPSA)
- 57,5 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 21
- Formalladung
- 0
- Komplexität
- 448
Experimentelle und physikochemische Eigenschaften
LipidsLipids -> Sterol Lipids [ST] -> Steroids [ST02] -> C18 steroids (estrogens) and derivatives [ST0201]
Physical DescriptionSolid
Physikochemische Eigenschaften
- Schmelzpunkt
- 219 · 219-221 °C(Solvent: Ethanol)
- Siedepunkt
- 493.175 · 493.175±45.00 °C(Press: 760.00 Torr)(predicted)
- Dichte
- 1.25 · 1.250±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 10.229 · 10.229±0.60(predicted)
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsExtracellular
Ergänzende Hinweise
DefinitionChEBI: A 3-hydroxy steroid that is estrone substituted by a beta-hydroxy group at position 16.
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