Allopregnane-3beta,17alpha,20alpha-triol 3,20-diacetate
Grundinformationen
- CAS
1176-49-4- Standard-SMILES
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@]2(O)[C@H](C)OC(C)=O)C1- InChIKey
COXXOOWTEWCQRW-PEFWAVJTSA-N- Summenformel
- C25H40O5
- Durchschnittliche Molmasse
- 420,6 g/mol
- Monoisotopische Masse
- 420,28757437
Namen und Bezeichner
- Bevorzugter Name
- Allopregnane-3beta,17alpha,20alpha-triol 3,20-diacetate
- IUPAC
- [(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(1S)-1-acetyloxyethyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
Namen und Synonyme
UNII-HU5FN3P28KHU5FN3P28KAllopregnane-3beta,17alpha,20alpha-triol 3,20-diacetate1176-49-45alpha-Pregnane-3beta,17,20alpha-triol, 3,20-diacetateAllopregnane-3beta,17alpha,20alpha-triol 3,20-diacetate [MI]Pregnane-3,17,20-triol, 3,20-diacetate, (3beta,5alpha,20S)-5.alpha.-Pregnane-3.beta.,17,20.alpha.-triol, 3,20-diacetatePregnane-3,17,20-triol, 3,20-diacetate, (3.beta.,5.alpha.,20S)-ALLOPREGNANE-3.BETA.,17.ALPHA.,20.ALPHA.-TRIOL 3,20-DIACETATEALLOPREGNANE-3.BETA.,17.ALPHA.,20.ALPHA.-TRIOL 3,20-DIACETATE [MI]((3S,5S,8R,9S,10S,13S,14S,17R)-17-((1S)-1-acetyloxyethyl)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta(a)phenanthren-3-yl) acetate
Weitere Namen anzeigen
[(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(1S)-1-acetyloxyethyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetateRefChem:110826Q27280106
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 4,9
- Polarare Oberfläche (TPSA)
- 72,8 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 5
- Frei drehbare Bindungen
- 5
- Schwere Atome
- 30
- Formalladung
- 0
- Komplexität
- 706
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