Tetrahydro 3a-11-Deoxycorticosterone 3-(b-D-Glucuronide)
Grundinformationen
- CAS
56162-36-8- Standard-SMILES
C[C@]12CC[C@@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)CO)CC[C@@H]12- InChIKey
FHNOSGJSTZJIRI-RVBRMEHISA-N- Summenformel
- C27H42O9
- Durchschnittliche Molmasse
- 510,6 g/mol
- Monoisotopische Masse
- 510,28288291
Namen und Bezeichner
- Bevorzugter Name
- Tetrahydro 3a-11-Deoxycorticosterone 3-(b-D-Glucuronide)
- IUPAC
- (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3R,5R,8R,9S,10S,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid
- Englischer Name
- 21-Hydroxy-20-oxo-5β-pregnan-3α-yl β-D-Glucopyranosiduronic Acid
- Summenformel
- C27H42O9
- Molmasse
- 510.62
Namen und Synonyme
56162-36-8Tetrahydro 3a-11-Deoxycorticosterone 3-(b-D-Glucuronide)(2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[[(3R,5R,8R,9S,10S,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acidTetrahydro 11-Deoxycorticosterone 3alpha-beta-D-Glucuronide(3a,5ss)-21-Hydroxy-20-oxopregnan-3-yl ss-D-Glucopyranosiduronic Acid; 21-Hydroxy-20-oxo-5ss-pregnan-3a-yl ss-D-Glucopyranosiduronic Acid;Tetrahydro 11-Deoxycorticosterone 3|A-|A-D-GlucuronideDTXSID40858446Tetrahydro 3alpha-11-Deoxycorticosterone 3-(beta-D-Glucuronide)21-Hydroxy-20-oxo-5beta-pregnan-3alpha-yl beta-D-Glucopyranosiduronic Acid(3alpha,5beta)-21-Hydroxy-20-oxopregnan-3-yl beta-D-glucopyranosiduronic acidTetrahydro 11-Deoxycorticosterone 3a-β-D-GlucuronideTetrahydro 11-Deoxycorticosterone 3α-β-D-Glucuronide
Weitere Namen anzeigen
21-Hydroxy-20-oxo-5β-pregnan-3α-yl β-D-Glucopyranosiduronic Acid
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,9
- Polarare Oberfläche (TPSA)
- 154 Ų
- H-Brücken-Donoren
- 5
- H-Brücken-Akzeptoren
- 9
- Frei drehbare Bindungen
- 5
- Schwere Atome
- 36
- Formalladung
- 0
- Komplexität
- 864
Physikochemische Eigenschaften
- Schmelzpunkt
- 170 °C · >170°C (dec.)
- Siedepunkt
- 699.479 · 699.479±55.00 °C(Press: 760.00 Torr)(predicted)
- Dichte
- 1.356 · 1.356±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- storage temp.
- -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
- Löslichkeit
- Methanol (Slightly)
- pka
- 2.822 · 2.822±0.70(predicted)
- Aggregatzustand
- Solid
- Farbe
- White to Off-White
- Stabilität
- Hygroscopic
Chemie und Industrie
Anwendungen
VerwendenTetrahydro 11-Deoxycorticosterone 3α-β-D-Glucuronide is a glucuronide metabolite of 11-Deoxycorticosterone (DOC) (D232590).
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