ChemSpider 2D Image | (3beta,22alpha)-22,28-Dihydroxy-28-oxoolean-12-en-3-yl 3-O-beta-D-xylopyranosyl-beta-D-glucopyranosiduronic acid | C41H64O14

(3β,22α)-22,28-Dihydroxy-28-oxoolean-12-en-3-yl 3-O-β-D-xylopyranosyl-β-D-glucopyranosiduronic acid

  • Molecular FormulaC41H64O14
  • Average mass780.938 Da
  • Monoisotopic mass780.429626 Da
  • ChemSpider ID154462
  • defined stereocentres - 18 of 18 defined stereocentres


More details:






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

(3β,22α)-22,28-Dihydroxy-28-oxoolean-12-en-3-yl 3-O-β-D-xylopyranosyl-β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
(3β,22α)-22,28-Dihydroxy-28-oxoolean-12-en-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,22α)-22,28-dihydroxy-28-oxooléan-12-én-3-yle [French] [ACD/IUPAC Name]
Olean-12-en-28-oic acid, 22-hydroxy-3-[(3-O-β-D-xylopyranosyl-β-D-glucopyranuronosyl)oxy]-, (3β,22α)- [ACD/Index Name]
195971-46-1 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 914.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 151.0±6.0 kJ/mol
Flash Point: 271.9±27.8 °C
Index of Refraction: 1.615
Molar Refractivity: 196.5±0.4 cm3
#H bond acceptors: 14
#H bond donors: 8
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 4
ACD/LogP: 8.34
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 5.61
ACD/KOC (pH 5.5): 9.26
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.35
Polar Surface Area: 233 Å2
Polarizability: 77.9±0.5 10-24cm3
Surface Tension: 69.6±5.0 dyne/cm
Molar Volume: 563.3±5.0 cm3

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