ChemSpider 2D Image | 1-O-[(3beta,5xi,9xi,18xi)-3-{[4-O-(beta-D-Glucopyranosyl)-beta-D-glucopyranuronosyl]oxy}-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose | C48H76O19

1-O-[(3β,5ξ,9ξ,18ξ)-3-{[4-O-(β-D-Glucopyranosyl)-β-D-glucopyranuronosyl]oxy}-28-oxoolean-12-en-28-yl]-β-D-glucopyranose

  • Molecular FormulaC48H76O19
  • Average mass957.106 Da
  • Monoisotopic mass956.498108 Da
  • ChemSpider ID22913009

  • defined stereocentres - 20 of 23 defined stereocentres

More details:

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

1-O-[(3β,5ξ,9ξ,18ξ)-3-{[4-O-(β-D-Glucopyranosyl)-β-D-glucopyranuronosyl]oxy}-28-oxoolean-12-en-28-yl]-β-D-glucopyranose [ACD/IUPAC Name]
1-O-[(3β,5ξ,9ξ,18ξ)-3-{[4-O-(β-D-Glucopyranosyl)-β-D-glucopyranuronosyl]oxy}-28-oxoolean-12-en-28-yl]-β-D-glucopyranose [German] [ACD/IUPAC Name]
1-O-[(3β,5ξ,9ξ,18ξ)-3-{[4-O-(β-D-Glucopyranosyl)-β-D-glucopyranuronosyl]oxy}-28-oxooléan-12-én-28-yl]-β-D-glucopyranose [French] [ACD/IUPAC Name]
β-D-Glucopyranose, 1-O-[(3β,5ξ,9ξ,18ξ)-3-[(4-O-β-D-glucopyranosyl-β-D-glucopyranuronosyl)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: 1018.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 168.5±6.0 kJ/mol
Flash Point: 289.2±27.8 °C
Index of Refraction: 1.627
Molar Refractivity: 234.9±0.4 cm3
#H bond acceptors: 19
#H bond donors: 11
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 4
ACD/LogP: 6.18
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 1.43
ACD/KOC (pH 5.5): 7.41
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 312 Å2
Polarizability: 93.1±0.5 10-24cm3
Surface Tension: 76.7±5.0 dyne/cm
Molar Volume: 662.3±5.0 cm3

Click to predict properties on the Chemicalize site


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