ChemSpider 2D Image | (3S,5Z,7E)-9,10-Secocholesta-5,7,10-trien-3-yl beta-D-glucopyranosiduronic acid | C33H52O7

(3S,5Z,7E)-9,10-Secocholesta-5,7,10-trien-3-yl β-D-glucopyranosiduronic acid

  • Molecular FormulaC33H52O7
  • Average mass560.762 Da
  • Monoisotopic mass560.371277 Da
  • ChemSpider ID24823360
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres


More details:






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

(3S,5Z,7E)-9,10-Secocholesta-5,7,10-trien-3-yl β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
(3S,5Z,7E)-9,10-Secocholesta-5,7,10-trien-3-yl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide β-D-glucopyranosiduronique de (3S,5Z,7E)-9,10-sécocholesta-5,7,10-trién-3-yle [French] [ACD/IUPAC Name]
β-D-Glucopyranosiduronic acid, (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-(1,5-dimethylhexyl)octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylenecyclohexyl [ACD/Index Name]
57918-08-8 [RN]
CHOLECALCIFEROL GLUCURONIDE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 701.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 117.4±6.0 kJ/mol
Flash Point: 216.7±26.4 °C
Index of Refraction: 1.562
Molar Refractivity: 155.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 7.76
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 67.43
ACD/KOC (pH 5.5): 112.07
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 8.65
ACD/KOC (pH 7.4): 14.39
Polar Surface Area: 116 Å2
Polarizability: 61.5±0.5 10-24cm3
Surface Tension: 50.9±5.0 dyne/cm
Molar Volume: 478.2±5.0 cm3

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