ChemSpider 2D Image | (3beta,5xi,12alpha,17alpha)-12-Hydroxy-28-oxo-13,28-epoxyoleanan-3-yl 3-O-beta-D-xylopyranosyl-beta-D-glucopyranosiduronic acid | C41H64O14

(3β,5ξ,12α,17α)-12-Hydroxy-28-oxo-13,28-epoxyoleanan-3-yl 3-O-β-D-xylopyranosyl-β-D-glucopyranosiduronic acid

  • Molecular FormulaC41H64O14
  • Average mass780.938 Da
  • Monoisotopic mass780.429626 Da
  • ChemSpider ID8899272
  • defined stereocentres - 18 of 19 defined stereocentres


More details:






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

(3β,5ξ,12α,17α)-12-Hydroxy-28-oxo-13,28-epoxyoleanan-3-yl 3-O-β-D-xylopyranosyl-β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
(3β,5ξ,12α,17α)-12-Hydroxy-28-oxo-13,28-epoxyoleanan-3-yl-3-O-β-D-xylopyranosyl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide 3-O-β-D-xylopyranosyl-β-D-glucopyranosiduronique de (3β,5ξ,12α,17α)-12-hydroxy-28-oxo-13,28-époxyoléanan-3-yle [French] [ACD/IUPAC Name]
Oleanan-28-one, 13,28-epoxy-12-hydroxy-3-[(3-O-β-D-xylopyranosyl-β-D-glucopyranuronosyl)oxy]-, (3β,5ξ,12α,17α)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 924.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 152.5±6.0 kJ/mol
Flash Point: 276.0±27.8 °C
Index of Refraction: 1.613
Molar Refractivity: 195.0±0.4 cm3
#H bond acceptors: 14
#H bond donors: 7
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 4
ACD/LogP: 7.03
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 6.83
ACD/KOC (pH 5.5): 21.61
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.83
Polar Surface Area: 222 Å2
Polarizability: 77.3±0.5 10-24cm3
Surface Tension: 68.7±5.0 dyne/cm
Molar Volume: 560.4±5.0 cm3

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