ChemSpider 2D Image | Cholic acid glucuronide | C30H48O11

Cholic acid glucuronide

  • Molecular FormulaC30H48O11
  • Average mass584.695 Da
  • Monoisotopic mass584.319641 Da
  • ChemSpider ID13628368
  • defined stereocentres - 16 of 16 defined stereocentres


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

Cholic acid glucuronide
(3α,5β,7α,12α)-23-Carboxy-7,12-dihydroxy-24-norcholan-3-yl β-D-glucopyranosiduronic acid
(3α,5β,7α,8ξ,12α)-7,12,24-Trihydroxy-24-oxocholan-3-yl β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
(3α,5β,7α,8ξ,12α)-7,12,24-Trihydroxy-24-oxocholan-3-yl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
76060-22-5 [RN]
Acide β-D-glucopyranosiduronique de (3α,5β,7α,8ξ,12α)-7,12,24-trihydroxy-24-oxocholan-3-yle [French] [ACD/IUPAC Name]
Cholan-24-oic acid, 3-(β-D-glucopyranuronosyloxy)-7,12-dihydroxy-, (3α,5β,7α,8ξ,12α)- [ACD/Index Name]
7,12-dihydroxy-3-o-(β-d-glucopyranosyluronate)-5β-cholan-24-oate
7,12-dihydroxy-3-o-(β-δ-glucopyranosyluronate)-5β-cholan-24-oate
Cholate glucuronide
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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: 1.4±0.1 g/cm3
Boiling Point: 794.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.3 mmHg at 25°C
Enthalpy of Vaporization: 131.6±6.0 kJ/mol
Flash Point: 254.1±26.4 °C
Index of Refraction: 1.605
Molar Refractivity: 144.9±0.4 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 0.59
ACD/LogD (pH 5.5): -3.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 194 Å2
Polarizability: 57.4±0.5 10-24cm3
Surface Tension: 70.2±5.0 dyne/cm
Molar Volume: 421.0±5.0 cm3

Click to predict properties on the Chemicalize site






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