ChemSpider 2D Image | (3beta,5xi,9xi)-3-{[beta-D-Glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl]oxy}olean-12-en-28-oic acid | C47H76O17

(3β,5ξ,9ξ)-3-{[β-D-Glucopyranosyl-(1->2)-[β-D-glucopyranosyl-(1->4)]-α-L-arabinopyranosyl]oxy}olean-12-en-28-oic acid

  • Molecular FormulaC47H76O17
  • Average mass913.096 Da
  • Monoisotopic mass912.508240 Da
  • ChemSpider ID84487501

  • defined stereocentres - 20 of 22 defined stereocentres

More details:

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

(3β,5ξ,9ξ)-3-{[β-D-Glucopyranosyl-(1->2)-[β-D-glucopyranosyl-(1->4)]-α-L-arabinopyranosyl]oxy}olean-12-en-28-oic acid [ACD/IUPAC Name]
(3β,5ξ,9ξ)-3-{[β-D-Glucopyranosyl-(1->2)-[β-D-glucopyranosyl-(1->4)]-α-L-arabinopyranosyl]oxy}olean-12-en-28-säure [German] [ACD/IUPAC Name]
Acide (3β,5ξ,9ξ)-3-{[β-D-glucopyranosyl-(1->2)-[β-D-glucopyranosyl-(1->;4)]-α-L-arabinopyranosyl]oxy}oléan-12-én-28-oïque [French] [ACD/IUPAC Name]
Olean-12-en-28-oic acid, 3-[[O-β-D-glucopyranosyl-(1->2)-O-[β-D-glucopyranosyl-(1->4)]-α-L-arabinopyranosyl]oxy]-, (3β,5ξ,9ξ)- [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: 997.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 164.9±6.0 kJ/mol
Flash Point: 285.4±27.8 °C
Index of Refraction: 1.619
Molar Refractivity: 228.6±0.4 cm3
#H bond acceptors: 17
#H bond donors: 10
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 33.82
ACD/KOC (pH 5.5): 237.10
ACD/LogD (pH 7.4): 0.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.73
Polar Surface Area: 275 Å2
Polarizability: 90.6±0.5 10-24cm3
Surface Tension: 72.0±5.0 dyne/cm
Molar Volume: 652.0±5.0 cm3

Click to predict properties on the Chemicalize site


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