ChemSpider 2D Image | (3beta,5xi,22beta)-22,24,30-Trihydroxyolean-12-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranosiduronic acid | C42H68O15

(3β,5ξ,22β)-22,24,30-Trihydroxyolean-12-en-3-yl 2-O-β-D-glucopyranosyl-β-D-glucopyranosiduronic acid

  • Molecular FormulaC42H68O15
  • Average mass812.980 Da
  • Monoisotopic mass812.455811 Da
  • ChemSpider ID8852203

  • defined stereocentres - 20 of 21 defined stereocentres

More details:

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

(3β,5ξ,22β)-22,24,30-Trihydroxyolean-12-en-3-yl 2-O-β-D-glucopyranosyl-β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
(3β,5ξ,22β)-22,24,30-Trihydroxyolean-12-en-3-yl-2-O-β-D-glucopyranosyl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide 2-O-β-D-glucopyranosyl-β-D-glucopyranosiduronique de (3β,5ξ,22β)-22,24,30-trihydroxyoléan-12-én-3-yle [French] [ACD/IUPAC Name]
β-D-Glucopyranosiduronic acid, (3β,5ξ,22β)-22,24,30-trihydroxyolean-12-en-3-yl 2-O-β-D-glucopyranosyl- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 943.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 155.7±6.0 kJ/mol
Flash Point: 277.8±27.8 °C
Index of Refraction: 1.625
Molar Refractivity: 204.1±0.4 cm3
#H bond acceptors: 15
#H bond donors: 10
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 3.85
ACD/LogD (pH 5.5): 0.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.37
ACD/LogD (pH 7.4): -0.57
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 256 Å2
Polarizability: 80.9±0.5 10-24cm3
Surface Tension: 74.1±5.0 dyne/cm
Molar Volume: 577.5±5.0 cm3

Click to predict properties on the Chemicalize site


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