ChemSpider 2D Image | (2beta,3beta,5xi,18alpha)-3-(beta-D-Glucopyranosyloxy)-2,23-dihydroxyolean-12-ene-28,29-dioic acid | C36H56O12

(2β,3β,5ξ,18α)-3-(β-D-Glucopyranosyloxy)-2,23-dihydroxyolean-12-ene-28,29-dioic acid

  • Molecular FormulaC36H56O12
  • Average mass680.823 Da
  • Monoisotopic mass680.377197 Da
  • ChemSpider ID4956381

  • defined stereocentres - 15 of 16 defined stereocentres

More details:

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

(2β,3β,5ξ,18α)-3-(β-D-Glucopyranosyloxy)-2,23-dihydroxyolean-12-en-28,29-disäure [German] [ACD/IUPAC Name]
(2β,3β,5ξ,18α)-3-(β-D-Glucopyranosyloxy)-2,23-dihydroxyolean-12-ene-28,29-dioic acid [ACD/IUPAC Name]
Acide (2β,3β,5ξ,18α)-3-(β-D-glucopyranosyloxy)-2,23-dihydroxyoléan-12-ène-28,29-dioïque [French] [ACD/IUPAC Name]
Olean-12-ene-28,29-dioic acid, 3-(β-D-glucopyranosyloxy)-2,23-dihydroxy-, (2β,3β,5ξ,18α)- [ACD/Index Name]
3-O-β-D-Glucopyranosyl-jaligonic acid
60820-96-4 [RN]
Esculentoside P
Olean-12-ene-28,29-dioic acid, 3-(β-D-glucopyranosyloxy)-2,23-dihydroxy-, (2β,3β,4α,20β)-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 851.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 140.6±6.0 kJ/mol
Flash Point: 261.3±27.8 °C
Index of Refraction: 1.623
Molar Refractivity: 172.0±0.4 cm3
#H bond acceptors: 12
#H bond donors: 8
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 2.40
ACD/LogD (pH 5.5): 1.02
ACD/BCF (pH 5.5): 1.24
ACD/KOC (pH 5.5): 11.88
ACD/LogD (pH 7.4): -1.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 214 Å2
Polarizability: 68.2±0.5 10-24cm3
Surface Tension: 72.5±5.0 dyne/cm
Molar Volume: 487.9±5.0 cm3

Click to predict properties on the Chemicalize site


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