ChemSpider 2D Image | (3beta,5xi,9xi,18xi)-28-Hydroxy-28-oxoolean-12-en-3-yl 4-O-beta-D-glucopyranosyl-beta-D-glucopyranosiduronic acid | C42H66O14

(3β,5ξ,9ξ,18ξ)-28-Hydroxy-28-oxoolean-12-en-3-yl 4-O-β-D-glucopyranosyl-β-D-glucopyranosiduronic acid

  • Molecular FormulaC42H66O14
  • Average mass794.965 Da
  • Monoisotopic mass794.445251 Da
  • ChemSpider ID22913839

  • defined stereocentres - 15 of 18 defined stereocentres

More details:

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

(3β,5ξ,9ξ,18ξ)-28-Hydroxy-28-oxoolean-12-en-3-yl 4-O-β-D-glucopyranosyl-β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
(3β,5ξ,9ξ,18ξ)-28-Hydroxy-28-oxoolean-12-en-3-yl-4-O-β-D-glucopyranosyl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide 4-O-β-D-glucopyranosyl-β-D-glucopyranosiduronique de (3β,5ξ,9ξ,18ξ)-28-hydroxy-28-oxooléan-12-én-3-yle [French] [ACD/IUPAC Name]
Olean-12-en-28-oic acid, 3-[(4-O-β-D-glucopyranosyl-β-D-glucopyranuronosyl)oxy]-, (3β,5ξ,9ξ,18ξ)- [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: 910.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 150.3±6.0 kJ/mol
Flash Point: 268.3±27.8 °C
Index of Refraction: 1.611
Molar Refractivity: 201.1±0.4 cm3
#H bond acceptors: 14
#H bond donors: 8
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 4
ACD/LogP: 7.06
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 2.34
ACD/KOC (pH 5.5): 5.71
ACD/LogD (pH 7.4): 0.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 233 Å2
Polarizability: 79.7±0.5 10-24cm3
Surface Tension: 68.6±5.0 dyne/cm
Molar Volume: 579.3±5.0 cm3

Click to predict properties on the Chemicalize site


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