ChemSpider 2D Image | Methyl (3beta,5xi,16alpha,21beta,22alpha)-16,21,22,28-tetrahydroxy-23-oxoolean-12-en-3-yl 2-O-beta-D-galactopyranosyl-beta-D-glucopyranosiduronate | C43H68O17

Methyl (3β,5ξ,16α,21β,22α)-16,21,22,28-tetrahydroxy-23-oxoolean-12-en-3-yl 2-O-β-D-galactopyranosyl-β-D-glucopyranosiduronate

  • Molecular FormulaC43H68O17
  • Average mass856.990 Da
  • Monoisotopic mass856.445679 Da
  • ChemSpider ID8732922

  • defined stereocentres - 21 of 22 defined stereocentres

More details:

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

Methyl (3β,5ξ,16α,21β,22α)-16,21,22,28-tetrahydroxy-23-oxoolean-12-en-3-yl 2-O-β-D-galactopyranosyl-β-D-glucopyranosiduronate [ACD/IUPAC Name]
Methyl-(3β,5ξ,16α,21β,22α)-16,21,22,28-tetrahydroxy-23-oxoolean-12-en-3-yl-2-O-β-D-galactopyranosyl-β-D-glucopyranosiduronat [German] [ACD/IUPAC Name]
Olean-12-en-23-al, 3-[(2-O-β-D-galactopyranosyl-6-methyl-β-D-glucopyranuronosyl)oxy]-16,21,22,28-tetrahydroxy-, (3β,5ξ,16α,21β,22α)- [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: 938.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 154.9±6.0 kJ/mol
Flash Point: 272.9±27.8 °C
Index of Refraction: 1.623
Molar Refractivity: 210.7±0.4 cm3
#H bond acceptors: 17
#H bond donors: 10
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 28.33
ACD/KOC (pH 5.5): 380.92
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 28.33
ACD/KOC (pH 7.4): 380.91
Polar Surface Area: 283 Å2
Polarizability: 83.5±0.5 10-24cm3
Surface Tension: 75.3±5.0 dyne/cm
Molar Volume: 597.3±5.0 cm3

Click to predict properties on the Chemicalize site


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