ChemSpider 2D Image | (2beta,3beta,18alpha)-2,23,28-Trihydroxy-28-oxoolean-12-en-3-yl 4-O-beta-D-galactopyranosyl-beta-D-glucopyranosiduronic acid | C42H66O16

(2β,3β,18α)-2,23,28-Trihydroxy-28-oxoolean-12-en-3-yl 4-O-β-D-galactopyranosyl-β-D-glucopyranosiduronic acid

  • Molecular FormulaC42H66O16
  • Average mass826.964 Da
  • Monoisotopic mass826.435059 Da
  • ChemSpider ID8548726

  • defined stereocentres - 20 of 20 defined stereocentres

More details:

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

(2β,3β,18α)-2,23,28-Trihydroxy-28-oxoolean-12-en-3-yl 4-O-β-D-galactopyranosyl-β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
(2β,3β,18α)-2,23,28-Trihydroxy-28-oxoolean-12-en-3-yl-4-O-β-D-galactopyranosyl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide 4-O-β-D-galactopyranosyl-β-D-glucopyranosiduronique de (2β,3β,18α)-2,23,28-trihydroxy-28-oxooléan-12-én-3-yle [French] [ACD/IUPAC Name]
Olean-12-en-28-oic acid, 3-[(4-O-β-D-galactopyranosyl-β-D-glucopyranuronosyl)oxy]-2,23-dihydroxy-, (2β,3β,18α)- [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: 971.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 160.5±6.0 kJ/mol
Flash Point: 286.9±27.8 °C
Index of Refraction: 1.630
Molar Refractivity: 204.2±0.4 cm3
#H bond acceptors: 16
#H bond donors: 10
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 4.46
ACD/LogD (pH 5.5): -0.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 273 Å2
Polarizability: 80.9±0.5 10-24cm3
Surface Tension: 76.7±5.0 dyne/cm
Molar Volume: 574.1±5.0 cm3

Click to predict properties on the Chemicalize site


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