ChemSpider 2D Image | 1-O-[(3beta,5xi,18alpha)-3-{[3-O-(alpha-D-Glucopyranosyl)-alpha-L-arabinopyranosyl]oxy}-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose | C47H76O17

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

  • Molecular FormulaC47H76O17
  • Average mass913.096 Da
  • Monoisotopic mass912.508240 Da
  • ChemSpider ID170133

  • defined stereocentres - 21 of 22 defined stereocentres

More details:

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

1-O-[(3β,5ξ,18α)-3-{[3-O-(α-D-Glucopyranosyl)-α-L-arabinopyranosyl]oxy}-28-oxoolean-12-en-28-yl]-β-D-glucopyranose [ACD/IUPAC Name]
1-O-[(3β,5ξ,18α)-3-{[3-O-(α-D-Glucopyranosyl)-α-L-arabinopyranosyl]oxy}-28-oxoolean-12-en-28-yl]-β-D-glucopyranose [German] [ACD/IUPAC Name]
1-O-[(3β,5ξ,18α)-3-{[3-O-(α-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,18α)-3-[(3-O-α-D-glucopyranosyl-α-L-arabinopyranosyl)oxy]-28-oxoolean-12-en-28-yl]- [ACD/Index Name]
101021-02-7 [RN]
Guaiacin B
OLEAN-12-EN-28-OICACID, 3-[(3-O-B-D-GLUCOPYRANOSYL-A-L-ARABINOPYRANOSYL)OXY]-, B-D-GLUCOPYRANOSYL ESTER, (3B)-

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

Density: 1.4±0.1 g/cm3
Boiling Point: 971.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 160.4±6.0 kJ/mol
Flash Point: 276.8±27.8 °C
Index of Refraction: 1.619
Molar Refractivity: 228.6±0.4 cm3
#H bond acceptors: 17
#H bond donors: 10
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 4
ACD/LogP: 5.91
ACD/LogD (pH 5.5): 4.42
ACD/BCF (pH 5.5): 1353.21
ACD/KOC (pH 5.5): 6063.89
ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 7.4): 1353.20
ACD/KOC (pH 7.4): 6063.84
Polar Surface Area: 275 Å2
Polarizability: 90.6±0.5 10-24cm3
Surface Tension: 72.0±5.0 dyne/cm
Molar Volume: 652.0±5.0 cm3

Click to predict properties on the Chemicalize site


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