ChemSpider 2D Image | Methyl (3beta,16alpha,18alpha)-16-hydroxy-3-{[beta-D-xylopyranosyl-(1->2)-alpha-L-arabinopyranosyl-(1->6)-beta-D-glucopyranosyl]oxy}olean-12-en-28-oate | C47H76O17

Methyl (3β,16α,18α)-16-hydroxy-3-{[β-D-xylopyranosyl-(1->2)-α-L-arabinopyranosyl-(1->6)-β-D-glucopyranosyl]oxy}olean-12-en-28-oate

  • Molecular FormulaC47H76O17
  • Average mass913.096 Da
  • Monoisotopic mass912.508240 Da
  • ChemSpider ID9018739

  • defined stereocentres - 22 of 22 defined stereocentres

More details:

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

(3β,16α,18α)-16-Hydroxy-3-{[β-D-xylopyranosyl-(1->2)-α-L-arabinopyranosyl-(1->6)-β-D-glucopyranosyl]oxy}oléan-12-én-28-oate de méthyle [French] [ACD/IUPAC Name]
Methyl (3β,16α,18α)-16-hydroxy-3-{[β-D-xylopyranosyl-(1->2)-α-L-arabinopyranosyl-(1->6)-β-D-glucopyranosyl]oxy}olean-12-en-28-oate [ACD/IUPAC Name]
Methyl-(3β,16α,18α)-16-hydroxy-3-{[β-D-xylopyranosyl-(1->2)-α-L-arabinopyranosyl-(1->6)-β-D-glucopyranosyl]oxy}olean-12-en-28-oat [German] [ACD/IUPAC Name]
Olean-12-en-28-oic acid, 16-hydroxy-3-[[O-β-D-xylopyranosyl-(1->2)-O-α-L-arabinopyranosyl-(1->6)-β-D-glucopyranosyl]oxy]-, methyl ester, (3β,16α,18α)- [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: 959.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 158.4±6.0 kJ/mol
Flash Point: 272.7±27.8 °C
Index of Refraction: 1.609
Molar Refractivity: 228.8±0.4 cm3
#H bond acceptors: 17
#H bond donors: 9
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 4
ACD/LogP: 7.91
ACD/LogD (pH 5.5): 5.55
ACD/BCF (pH 5.5): 9739.89
ACD/KOC (pH 5.5): 24906.86
ACD/LogD (pH 7.4): 5.55
ACD/BCF (pH 7.4): 9739.86
ACD/KOC (pH 7.4): 24906.77
Polar Surface Area: 264 Å2
Polarizability: 90.7±0.5 10-24cm3
Surface Tension: 68.8±5.0 dyne/cm
Molar Volume: 660.7±5.0 cm3

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