ChemSpider 2D Image | (2alpha,3beta,9xi,18alpha,19alpha)-3-{[2-O-(beta-D-Glucopyranosyl)-beta-D-glucopyranosyl]oxy}-2-hydroxyurs-20-en-28-oic acid | C42H68O14

(2α,3β,9ξ,18α,19α)-3-{[2-O-(β-D-Glucopyranosyl)-β-D-glucopyranosyl]oxy}-2-hydroxyurs-20-en-28-oic acid

  • Molecular FormulaC42H68O14
  • Average mass796.981 Da
  • Monoisotopic mass796.460938 Da
  • ChemSpider ID9767792

  • defined stereocentres - 20 of 21 defined stereocentres

More details:

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

(2α,3β,9ξ,18α,19α)-3-{[2-O-(β-D-Glucopyranosyl)-β-D-glucopyranosyl]oxy}-2-hydroxyurs-20-en-28-oic acid [ACD/IUPAC Name]
(2α,3β,9ξ,18α,19α)-3-{[2-O-(β-D-Glucopyranosyl)-β-D-glucopyranosyl]oxy}-2-hydroxyurs-20-en-28-säure [German] [ACD/IUPAC Name]
Acide (2α,3β,9ξ,18α,19α)-3-{[2-O-(β-D-glucopyranosyl)-β-D-glucopyranosyl]oxy}-2-hydroxyurs-20-én-28-oïque [French] [ACD/IUPAC Name]
Urs-20-en-28-oic acid, 3-[(2-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-2-hydroxy-, (2α,3β,9ξ,18α,19α)- [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: 908.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 150.0±6.0 kJ/mol
Flash Point: 267.1±27.8 °C
Index of Refraction: 1.614
Molar Refractivity: 202.5±0.4 cm3
#H bond acceptors: 14
#H bond donors: 9
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 4
ACD/LogP: 5.59
ACD/LogD (pH 5.5): 3.75
ACD/BCF (pH 5.5): 241.14
ACD/KOC (pH 5.5): 923.14
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 3.79
ACD/KOC (pH 7.4): 14.52
Polar Surface Area: 236 Å2
Polarizability: 80.3±0.5 10-24cm3
Surface Tension: 69.3±5.0 dyne/cm
Molar Volume: 581.1±5.0 cm3

Click to predict properties on the Chemicalize site


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