ChemSpider 2D Image | (3beta)-28-Hydroxy-28-oxoolean-12-en-3-yl 3-O-beta-L-xylopyranosyl-alpha-L-glucopyranosiduronic acid | C41H64O13

(3β)-28-Hydroxy-28-oxoolean-12-en-3-yl 3-O-β-L-xylopyranosyl-α-L-glucopyranosiduronic acid

  • Molecular FormulaC41H64O13
  • Average mass764.939 Da
  • Monoisotopic mass764.434692 Da
  • ChemSpider ID64919838

  • defined stereocentres - 17 of 17 defined stereocentres

More details:

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

(3β)-28-Hydroxy-28-oxoolean-12-en-3-yl 3-O-β-L-xylopyranosyl-α-L-glucopyranosiduronic acid [ACD/IUPAC Name]
(3β)-28-Hydroxy-28-oxoolean-12-en-3-yl-3-O-β-L-xylopyranosyl-α-L-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
96990-18-0 [RN]
Acide 3-O-β-L-xylopyranosyl-α-L-glucopyranosiduronique de (3β)-28-hydroxy-28-oxooléan-12-én-3-yle [French] [ACD/IUPAC Name]
Olean-12-en-28-oic acid, 3-[(3-O-β-L-xylopyranosyl-α-L-glucopyranuronosyl)oxy]-, (3β)- [ACD/Index Name]
(2R,3R,4R,5S,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]-3,5-dihydroxy-4-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
Momordin Ic

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

Density: 1.4±0.1 g/cm3
Boiling Point: 886.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 146.3±6.0 kJ/mol
Flash Point: 263.1±27.8 °C
Index of Refraction: 1.606
Molar Refractivity: 195.0±0.4 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 4
ACD/LogP: 9.87
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 67.75
ACD/KOC (pH 5.5): 62.72
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 6.30
ACD/KOC (pH 7.4): 5.84
Polar Surface Area: 213 Å2
Polarizability: 77.3±0.5 10-24cm3
Surface Tension: 66.0±5.0 dyne/cm
Molar Volume: 565.5±5.0 cm3

Click to predict properties on the Chemicalize site


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