ChemSpider 2D Image | 1-O-[(3beta,5xi,18xi)-3-{[2-O-Acetyl-3-O-(beta-D-glucopyranosyl)-alpha-L-arabinopyranosyl]oxy}-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose | C49H78O18

1-O-[(3β,5ξ,18ξ)-3-{[2-O-Acetyl-3-O-(β-D-glucopyranosyl)-α-L-arabinopyranosyl]oxy}-28-oxoolean-12-en-28-yl]-β-D-glucopyranose

  • Molecular FormulaC49H78O18
  • Average mass955.133 Da
  • Monoisotopic mass954.518799 Da
  • ChemSpider ID9150304

  • defined stereocentres - 20 of 22 defined stereocentres

More details:

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

1-O-[(3β,5ξ,18ξ)-3-{[2-O-Acetyl-3-O-(β-D-glucopyranosyl)-α-L-arabinopyranosyl]oxy}-28-oxoolean-12-en-28-yl]-β-D-glucopyranose [ACD/IUPAC Name]
1-O-[(3β,5ξ,18ξ)-3-{[2-O-Acetyl-3-O-(β-D-glucopyranosyl)-α-L-arabinopyranosyl]oxy}-28-oxoolean-12-en-28-yl]-β-D-glucopyranose [German] [ACD/IUPAC Name]
1-O-[(3β,5ξ,18ξ)-3-{[2-O-Acétyl-3-O-(β-D-glucopyranosyl)-α-L-arabinopyranosyl]oxy}-28-oxooléan-12-én-28-yl]-β-D-glucopyranose [French] [ACD/IUPAC Name]
β-D-Glucopyranose, 1-O-[(3β,5ξ,18ξ)-3-[(2-O-acetyl-3-O-β-D-glucopyranosyl-α-L-arabinopyranosyl)oxy]-28-oxoolean-12-en-28-yl]- [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: 965.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 159.5±6.0 kJ/mol
Flash Point: 270.8±27.8 °C
Index of Refraction: 1.608
Molar Refractivity: 238.2±0.4 cm3
#H bond acceptors: 18
#H bond donors: 9
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 4
ACD/LogP: 6.35
ACD/LogD (pH 5.5): 4.93
ACD/BCF (pH 5.5): 3285.89
ACD/KOC (pH 5.5): 11442.92
ACD/LogD (pH 7.4): 4.93
ACD/BCF (pH 7.4): 3285.86
ACD/KOC (pH 7.4): 11442.84
Polar Surface Area: 281 Å2
Polarizability: 94.4±0.5 10-24cm3
Surface Tension: 69.2±5.0 dyne/cm
Molar Volume: 689.3±5.0 cm3

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