ChemSpider 2D Image | (5xi)-1-O-{(3beta,5xi,9xi)-3-[(5xi)-beta-D-xylo-Hexopyranuronosyloxy]-28-oxoolean-12-en-28-yl}-beta-D-xylo-hexopyranose | C42H66O14

(5ξ)-1-O-{(3β,5ξ,9ξ)-3-[(5ξ)-β-D-xylo-Hexopyranuronosyloxy]-28-oxoolean-12-en-28-yl}-β-D-xylo-hexopyranose

  • Molecular FormulaC42H66O14
  • Average mass794.965 Da
  • Monoisotopic mass794.445251 Da
  • ChemSpider ID26395546
  • defined stereocentres - 14 of 18 defined stereocentres


More details:






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

(5ξ)-1-O-{(3β,5ξ,9ξ)-3-[(5ξ)-β-D-xylo-Hexopyranuronosyloxy]-28-oxoolean-12-en-28-yl}-β-D-xylo-hexopyranose [ACD/IUPAC Name]
(5ξ)-1-O-{(3β,5ξ,9ξ)-3-[(5ξ)-β-D-xylo-Hexopyranuronosyloxy]-28-oxoolean-12-en-28-yl}-β-D-xylo-hexopyranose [German] [ACD/IUPAC Name]
(5ξ)-1-O-{(3β,5ξ,9ξ)-3-[(5ξ)-β-D-xylo-Hexopyranuronosyloxy]-28-oxooléan-12-én-28-yl}-β-D-xylo-hexopyranose [French] [ACD/IUPAC Name]
β-D-xylo-Hexopyranose, 1-O-[(3β,5ξ,9ξ)-3-[(5ξ)-β-D-xylo-hexopyranuronosyloxy]-28-oxoolean-12-en-28-yl]-, (5ξ)- [ACD/Index Name]
cid_44202887

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 873.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 144.2±6.0 kJ/mol
Flash Point: 255.6±27.8 °C
Index of Refraction: 1.611
Molar Refractivity: 201.1±0.4 cm3
#H bond acceptors: 14
#H bond donors: 8
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 4
ACD/LogP: 6.37
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 7.79
ACD/KOC (pH 5.5): 23.96
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.05
Polar Surface Area: 233 Å2
Polarizability: 79.7±0.5 10-24cm3
Surface Tension: 68.6±5.0 dyne/cm
Molar Volume: 579.3±5.0 cm3

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