ChemSpider 2D Image | (3beta,5xi,22alpha)-22,28-Dihydroxy-28-oxoolean-18-en-3-yl beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosiduronic acid | C47H74O19

(3β,5ξ,22α)-22,28-Dihydroxy-28-oxoolean-18-en-3-yl β-D-glucopyranosyl-(1->2)-[β-D-xylopyranosyl-(1->3)]-β-D-glucopyranosiduronic acid

  • Molecular FormulaC47H74O19
  • Average mass943.079 Da
  • Monoisotopic mass942.482422 Da
  • ChemSpider ID8899878

  • defined stereocentres - 22 of 23 defined stereocentres

More details:

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

(3β,5ξ,22α)-22,28-Dihydroxy-28-oxoolean-18-en-3-yl β-D-glucopyranosyl-(1->;2)-[β-D-xylopyranosyl-(1->3)]-β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
(3β,5ξ,22α)-22,28-Dihydroxy-28-oxoolean-18-en-3-yl-β-D-glucopyranosyl-(1->;2)-[β-D-xylopyranosyl-(1->3)]-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide β-D-glucopyranosyl-(1->2)-[β-D-xylopyranosyl-(1->3)]-β-D-glucopyranosiduronique de (3β,5ξ,22α)-22,28-dihydroxy-28-oxooléan-18-én-3-yle [French] [ACD/IUPAC Name]
Olean-18-en-28-oic acid, 3-[[O-β-D-glucopyranosyl-(1->2)-O-[β-D-xylopyranosyl-(1->3)]-β-D-glucopyranuronosyl]oxy]-22-hydroxy-, (3β,5ξ,22α)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 1045.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 173.2±6.0 kJ/mol
Flash Point: 299.8±27.8 °C
Index of Refraction: 1.631
Molar Refractivity: 230.2±0.4 cm3
#H bond acceptors: 19
#H bond donors: 11
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 4
ACD/LogP: 6.01
ACD/LogD (pH 5.5): 0.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 312 Å2
Polarizability: 91.3±0.5 10-24cm3
Surface Tension: 77.8±5.0 dyne/cm
Molar Volume: 646.3±5.0 cm3

Click to predict properties on the Chemicalize site


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