ChemSpider 2D Image | (3beta,5xi,18xi)-28-Hydroxy-23,28-dioxolup-20(29)-en-3-yl 3-O-beta-D-glucopyranosyl-beta-D-glucopyranosiduronic acid | C42H64O15

(3β,5ξ,18ξ)-28-Hydroxy-23,28-dioxolup-20(29)-en-3-yl 3-O-β-D-glucopyranosyl-β-D-glucopyranosiduronic acid

  • Molecular FormulaC42H64O15
  • Average mass808.949 Da
  • Monoisotopic mass808.424500 Da
  • ChemSpider ID8828304

  • defined stereocentres - 19 of 21 defined stereocentres

More details:

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

(3β,5ξ,18ξ)-28-Hydroxy-23,28-dioxolup-20(29)-en-3-yl 3-O-β-D-glucopyranosyl-β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
(3β,5ξ,18ξ)-28-Hydroxy-23,28-dioxolup-20(29)-en-3-yl-3-O-β-D-glucopyranosyl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide 3-O-β-D-glucopyranosyl-β-D-glucopyranosiduronique de (3β,5ξ,18ξ)-28-hydroxy-23,28-dioxolup-20(29)-én-3-yle [French] [ACD/IUPAC Name]
Lup-20(29)-en-28-oic acid, 3-[(3-O-β-D-glucopyranosyl-β-D-glucopyranuronosyl)oxy]-23-oxo-, (3β,5ξ,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: 943.1±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: 279.0±27.8 °C
Index of Refraction: 1.612
Molar Refractivity: 201.3±0.4 cm3
#H bond acceptors: 15
#H bond donors: 8
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 4
ACD/LogP: 5.68
ACD/LogD (pH 5.5): 0.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 250 Å2
Polarizability: 79.8±0.5 10-24cm3
Surface Tension: 70.5±5.0 dyne/cm
Molar Volume: 578.9±5.0 cm3

Click to predict properties on the Chemicalize site


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