ChemSpider 2D Image | (7beta,8xi,9xi,12beta,14xi)-7,12,25-Trihydroxycholestan-3-yl beta-D-allopyranosiduronic acid | C33H56O10

(7β,8ξ,9ξ,12β,14ξ)-7,12,25-Trihydroxycholestan-3-yl β-D-allopyranosiduronic acid

  • Molecular FormulaC33H56O10
  • Average mass612.792 Da
  • Monoisotopic mass612.387329 Da
  • ChemSpider ID169878

  • defined stereocentres - 11 of 16 defined stereocentres

More details:

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

(7β,8ξ,9ξ,12β,14ξ)-7,12,25-Trihydroxycholestan-3-yl β-D-allopyranosiduronic acid [ACD/IUPAC Name]
(7β,8ξ,9ξ,12β,14ξ)-7,12,25-Trihydroxycholestan-3-yl-β-D-allopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide β-D-allopyranosiduronique de (7β,8ξ,9ξ,12β,14ξ)-7,12,25-trihydroxycholestan-3-yle [French] [ACD/IUPAC Name]
β-D-Allopyranosiduronic acid, (7β,8ξ,9ξ,12β,14ξ)-7,12,25-trihydroxycholestan-3-yl [ACD/Index Name]
5-CTGU
5β-Cholestane 3α,7α,12α,25-tetrol-3α-glucuronide
77172-80-6 [RN]
Cholestane-3,7,12,25-tetrol-3-glucuronide
β-D-Glucopyranosiduronic acid, (3α,5β,7α,12α)-7,12,25-trihydroxycholestan-3-yl [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 769.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.9 mmHg at 25°C
Enthalpy of Vaporization: 127.8±6.0 kJ/mol
Flash Point: 238.2±26.4 °C
Index of Refraction: 1.586
Molar Refractivity: 158.7±0.4 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 1.92
ACD/LogD (pH 5.5): -1.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 177 Å2
Polarizability: 62.9±0.5 10-24cm3
Surface Tension: 62.6±5.0 dyne/cm
Molar Volume: 472.8±5.0 cm3

Click to predict properties on the Chemicalize site


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