ChemSpider 2D Image | 6-O-beta-D-Glucopyranosyl-1-O-[(3beta,5xi,9xi)-3-hydroxy-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose | C42H68O13

6-O-β-D-Glucopyranosyl-1-O-[(3β,5ξ,9ξ)-3-hydroxy-28-oxoolean-12-en-28-yl]-β-D-glucopyranose

  • Molecular FormulaC42H68O13
  • Average mass780.982 Da
  • Monoisotopic mass780.466003 Da
  • ChemSpider ID68151732

  • defined stereocentres - 16 of 18 defined stereocentres

More details:

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

6-O-β-D-Glucopyranosyl-1-O-[(3β,5ξ,9ξ)-3-hydroxy-28-oxoolean-12-en-28-yl]-β-D-glucopyranose [German] [ACD/IUPAC Name]
6-O-β-D-Glucopyranosyl-1-O-[(3β,5ξ,9ξ)-3-hydroxy-28-oxoolean-12-en-28-yl]-β-D-glucopyranose [ACD/IUPAC Name]
6-O-β-D-Glucopyranosyl-1-O-[(3β,5ξ,9ξ)-3-hydroxy-28-oxooléan-12-én-28-yl]-β-D-glucopyranose [French] [ACD/IUPAC Name]
β-D-Glucopyranose, 6-O-β-D-glucopyranosyl-1-O-[(3β,5ξ,9ξ)-3-hydroxy-28-oxoolean-12-en-28-yl]- [ACD/Index Name]
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aS,6bR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Compound NP-019964

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

Density: 1.3±0.1 g/cm3
Boiling Point: 855.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 141.4±6.0 kJ/mol
Flash Point: 249.8±27.8 °C
Index of Refraction: 1.606
Molar Refractivity: 201.0±0.4 cm3
#H bond acceptors: 13
#H bond donors: 8
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 4
ACD/LogP: 5.92
ACD/LogD (pH 5.5): 5.04
ACD/BCF (pH 5.5): 3992.57
ACD/KOC (pH 5.5): 13163.47
ACD/LogD (pH 7.4): 5.04
ACD/BCF (pH 7.4): 3992.49
ACD/KOC (pH 7.4): 13163.18
Polar Surface Area: 216 Å2
Polarizability: 79.7±0.5 10-24cm3
Surface Tension: 66.2±5.0 dyne/cm
Molar Volume: 582.6±5.0 cm3

Click to predict properties on the Chemicalize site


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