ChemSpider 2D Image | (2beta,3beta,5xi,9xi,18xi,21beta)-3-(beta-D-Glucopyranosyloxy)-2,21,23-trihydroxyolean-12-en-28-oic acid | C36H58O11

(2β,3β,5ξ,9ξ,18ξ,21β)-3-(β-D-Glucopyranosyloxy)-2,21,23-trihydroxyolean-12-en-28-oic acid

  • Molecular FormulaC36H58O11
  • Average mass666.839 Da
  • Monoisotopic mass666.397888 Da
  • ChemSpider ID8162518

  • defined stereocentres - 13 of 16 defined stereocentres

More details:

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

(2β,3β,5ξ,9ξ,18ξ,21β)-3-(β-D-Glucopyranosyloxy)-2,21,23-trihydroxyolean-12-en-28-oic acid [ACD/IUPAC Name]
(2β,3β,5ξ,9ξ,18ξ,21β)-3-(β-D-Glucopyranosyloxy)-2,21,23-trihydroxyolean-12-en-28-säure [German] [ACD/IUPAC Name]
Acide (2β,3β,5ξ,9ξ,18ξ,21β)-3-(β-D-glucopyranosyloxy)-2,21,23-trihydroxyoléan-12-én-28-oïque [French] [ACD/IUPAC Name]
Olean-12-en-28-oic acid, 3-(β-D-glucopyranosyloxy)-2,21,23-trihydroxy-, (2β,3β,5ξ,9ξ,18ξ,21β)- [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: 817.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 135.2±6.0 kJ/mol
Flash Point: 249.7±27.8 °C
Index of Refraction: 1.616
Molar Refractivity: 171.9±0.4 cm3
#H bond acceptors: 11
#H bond donors: 8
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 1.65
ACD/BCF (pH 5.5): 5.70
ACD/KOC (pH 5.5): 57.95
ACD/LogD (pH 7.4): -0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 197 Å2
Polarizability: 68.1±0.5 10-24cm3
Surface Tension: 68.8±5.0 dyne/cm
Molar Volume: 491.8±5.0 cm3

Click to predict properties on the Chemicalize site


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