ChemSpider 2D Image | (3beta)-28-Hydroxy-28-oxoolean-12-en-3-yl beta-D-glucopyranosyl-(1->2)-beta-D-xylopyranosyl-(1->3)-beta-D-glucopyranosiduronic acid | C47H74O18

(3β)-28-Hydroxy-28-oxoolean-12-en-3-yl β-D-glucopyranosyl-(1->2)-β-D-xylopyranosyl-(1->3)-β-D-glucopyranosiduronic acid

  • Molecular FormulaC47H74O18
  • Average mass927.080 Da
  • Monoisotopic mass926.487488 Da
  • ChemSpider ID113062731

  • defined stereocentres - 22 of 22 defined stereocentres

More details:

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

(3β)-28-Hydroxy-28-oxoolean-12-en-3-yl β-D-glucopyranosyl-(1->2)-β-D-xylopyranosyl-(1->3)-β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
(3β)-28-Hydroxy-28-oxoolean-12-en-3-yl-β-D-glucopyranosyl-(1->2)-β-D-xylopyranosyl-(1->3)-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide β-D-glucopyranosyl-(1->2)-β-D-xylopyranosyl-(1->3)-β-D-glucopyranosiduronique de (3β)-28-hydroxy-28-oxooléan-12-én-3-yle [French] [ACD/IUPAC Name]
Olean-12-en-28-oic acid, 3-[[O-β-D-glucopyranosyl-(1->2)-O-β-D-xylopyranosyl-(1->3)-β-D-glucopyranuronosyl]oxy]-, (3β)- [ACD/Index Name]
(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxane-2-carboxylic acid
1447508-78-2 [RN]
Oleanolic acid-3-O-glucosyl(1-2)xylyl(1-3)glucosiduronic acid

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1032.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 171.0±6.0 kJ/mol
Flash Point: 296.6±27.8 °C
Index of Refraction: 1.623
Molar Refractivity: 228.7±0.4 cm3
#H bond acceptors: 18
#H bond donors: 10
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 4
ACD/LogP: 7.31
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 1.19
ACD/KOC (pH 5.5): 3.72
ACD/LogD (pH 7.4): 0.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 292 Å2
Polarizability: 90.7±0.5 10-24cm3
Surface Tension: 74.3±5.0 dyne/cm
Molar Volume: 648.6±5.0 cm3

Click to predict properties on the Chemicalize site


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