Allopregnan-20beta-ol-3-one
Grundinformationen
- CAS
516-58-5- Standard-SMILES
C[C@@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
DYVGYXXLXQESJE-XPLLOJBJSA-N- Summenformel
- C21H34O2
- Durchschnittliche Molmasse
- 318,5 g/mol
- Monoisotopische Masse
- 318,25588032
Überblick
5alpha-pregan-20beta-ol-3-one is a 3-oxo-5alpha- steroid that is 5alpha-pregane-3-one carrying an additional hydroxy substituent at the 20beta-position. It is a 3-oxo-5alpha-steroid and a 20-hydroxy steroid. It derives from a hydride of a 5alpha-pregnane.
Namen und Bezeichner
- Bevorzugter Name
- Allopregnan-20beta-ol-3-one
- IUPAC
- (5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
- Englischer Name
- allopregnan-20beta-ol-3-one
- Summenformel
- C21H34O2
- Molmasse
- 318.49
Namen und Synonyme
Allopregnan-20beta-ol-3-one516-58-5UNII-556HK348QM556HK348QMAllopregnan-20.beta.-ol-3-one(5alpha,20R)-20-hydroxypregnan-3-one5?-Pregnan-20?-ol-3-one20-Hydroxypregnan-3-one #5alpha-pregnan-20Beta-ol-3-one(20R)-20-Hydroxy-5alpha-pregnan-3-one5alpha-pregan-20beta-ol-3-oneCHEBI:78594
Weitere Namen anzeigen
5α-Pregnan-20β-ol-3-one5α-Pregnan-20α-ol-3-oneAllopregnan-20b-ol-3-oneAllopregnan-20β-ol-3-one20β-Hydroxy-5α-Pregnan-3-One(20R)-20-Hydroxy-5α-pregnan-3-onePregnan-3-one, 20-hydroxy-, (5α,20R)-
DYVGYXXLXQESJE-XPLLOJBJSA-NDTXSID3013025615.alpha.-pregnan-20.beta.-ol-3-one(5alpha,20beta)-20-hydroxypregnan-3-one(5I+/-,20R)-20-Hydroxypregnan-3-oneALLOPREGNAN-20.BETA.-OL-3-ONE [MI]Q27147860(5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
Datenbank-Bezeichner
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 4,8
- Polarare Oberfläche (TPSA)
- 37,3 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 23
- Formalladung
- 0
- Komplexität
- 500
Physikochemische Eigenschaften
- Schmelzpunkt
- 185 ° · 185°
- Siedepunkt
- 433.8 · 433.8±18.0 °C(Predicted)
- Dichte
- 1.048 · 1.048±0.06 g/cm3(Predicted)
- pka
- 15.05 · 15.05±0.20(Predicted)
Chemie und Industrie
Anwendungen
Verwenden5α-Pregnan-20β-ol-3-one is a metabolite of Progesterone (P755900), a steroid hormone produced by the corpus luteum. Induces maturation and secretory activity of the uterine endothelium; suppresses ovulation. Progesterone is implicated in the etiology of breast cancer.
Ergänzende Hinweise
DefinitionChEBI: A 3-oxo steroid that is 5alpha-pregane-3-one carrying an additional hydroxy substituent at the 20beta-position.
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