ChemSpider 2D Image | (3beta,5beta)-24-Hydroxy-24-oxocholan-3-yl beta-D-glucopyranosiduronic acid | C30H48O9

(3β,5β)-24-Hydroxy-24-oxocholan-3-yl β-D-glucopyranosiduronic acid

  • Molecular FormulaC30H48O9
  • Average mass552.697 Da
  • Monoisotopic mass552.329834 Da
  • ChemSpider ID112415
  • defined stereocentres - 14 of 14 defined stereocentres


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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(3β,5β)-24-Hydroxy-24-oxocholan-3-yl β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
(3β,5β)-24-Hydroxy-24-oxocholan-3-yl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide β-D-glucopyranosiduronique de (3β,5β)-24-hydroxy-24-oxocholan-3-yle [French] [ACD/IUPAC Name]
Cholan-24-oic acid, 3-(β-D-glucopyranuronosyloxy)-, (3β,5β)- [ACD/Index Name]
Lithocholic acid 3-glucuronide
Lithocholic acid 3-O-glucuronide
(2S,3S,4S,5R,6R)-6-{[(1S,2S,5S,7R,10R,11S,14R,15R)-14-[(2R)-4-carboxybutan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
(2S,3S,4S,5R,6R)-6-{[(1S,2S,5S,7R,10R,11S,14R,15R)-14-[(2R)-4-carboxybutan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
(3A,5B)-23-CARBOXY-24-NORCHOLAN-3-YL B-D-GLUCOPYRANOSIDURONIC ACID
75239-91-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 726.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 121.2±6.0 kJ/mol
Flash Point: 231.6±26.4 °C
Index of Refraction: 1.582
Molar Refractivity: 141.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 4.68
ACD/LogD (pH 5.5): -0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 154 Å2
Polarizability: 56.3±0.5 10-24cm3
Surface Tension: 61.0±5.0 dyne/cm
Molar Volume: 425.4±5.0 cm3

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