(3alpha,5beta,9xi)-17,21-Dihydroxy-20-oxopregnan-3-yl beta-D-glucopyranosiduronic acid
Grundinformationen
- CAS
56162-40-4- Standard-SMILES
C[C@]12CCC3[C@@H](CC[C@@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO- InChIKey
GAIOPZSMDANHBK-JVMSDKPCSA-N- Summenformel
- C27H42O10
- Durchschnittliche Molmasse
- 526,6 g/mol
- Monoisotopische Masse
- 526,27779753
Namen und Bezeichner
- Bevorzugter Name
- (3alpha,5beta,9xi)-17,21-Dihydroxy-20-oxopregnan-3-yl beta-D-glucopyranosiduronic acid
- IUPAC
- (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3R,5R,8R,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid
- Englischer Name
- 17,21-dihydroxy-20-oxo-5β-pregnan-3α-yl β-D-Glucopyranosiduronic Acid
- Summenformel
- C27H42O10
- Molmasse
- 526.62
Namen und Synonyme
56162-40-4(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3R,5R,8R,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid(3alpha,5beta,9xi)-17,21-Dihydroxy-20-oxopregnan-3-yl beta-D-glucopyranosiduronic acidTETRAHYDRO-11-DEOXY CORTISOL 3-O-BETA-D-GLUCURONIDETetrahydro-11-deoxy cortisol 3-O-?-D-glucuronideDTXSID5085845217,21-dihydroxy-20-oxo-5beta-pregnan-3alpha-yl beta-D-Glucopyranosiduronic Acid(9xi)-17,21-Dihydroxy-20-oxo-5beta-pregnan-3alpha-yl beta-D-glucopyranosiduronic acidHydrocortisone Impurity 121Tetrahydro-11-deoxy Cortisol-β-O-β-D-GlucuronideTetrahydro-11-deoxy Cortisol 3-O-β-D-GlucuronideTetrahydro-11-Deoxy Hydrocortisone 3-O-beta-D-Glucuronide
Weitere Namen anzeigen
17,21-dihydroxy-20-oxo-5β-pregnan-3α-yl β-D-Glucopyranosiduronic Acid(3α,5β)-17,21-Dihydroxy-20-oxopregnan-3-yl β-D-Glucopyranosiduronic Acid
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,3
- Polarare Oberfläche (TPSA)
- 174 Ų
- H-Brücken-Donoren
- 6
- H-Brücken-Akzeptoren
- 10
- Frei drehbare Bindungen
- 5
- Schwere Atome
- 37
- Formalladung
- 0
- Komplexität
- 912
Physikochemische Eigenschaften
- Siedepunkt
- 731.51 · 731.510±60.00 °C(Press: 760.00 Torr)(predicted)
- Dichte
- 1.41 · 1.410±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 2.822 · 2.822±0.70(predicted)
Chemie und Industrie
Anwendungen
VerwendenThe 3-monoglucuronide conjugate of Tetrahydro-11-deoxycortisol (T293390).
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