ChemSpider 2D Image | 1-O-[(3beta,5xi,9xi,14xi,18xi)-3-{[6-Ethyl-4-O-(D-ribopyranosyl)-beta-D-allopyranuronosyl]oxy}-28-oxoolean-12-en-28-yl]-beta-D-allopyranose | C49H78O18

1-O-[(3β,5ξ,9ξ,14ξ,18ξ)-3-{[6-Ethyl-4-O-(D-ribopyranosyl)-β-D-allopyranuronosyl]oxy}-28-oxoolean-12-en-28-yl]-β-D-allopyranose

  • Molecular FormulaC49H78O18
  • Average mass955.133 Da
  • Monoisotopic mass954.518799 Da
  • ChemSpider ID4885255

  • defined stereocentres - 17 of 22 defined stereocentres

More details:

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

1-O-[(3β,5ξ,9ξ,14ξ,18ξ)-3-{[6-Ethyl-4-O-(D-ribopyranosyl)-β-D-allopyranuronosyl]oxy}-28-oxoolean-12-en-28-yl]-β-D-allopyranose [ACD/IUPAC Name]
1-O-[(3β,5ξ,9ξ,14ξ,18ξ)-3-{[6-Ethyl-4-O-(D-ribopyranosyl)-β-D-allopyranuronosyl]oxy}-28-oxoolean-12-en-28-yl]-β-D-allopyranose [German] [ACD/IUPAC Name]
1-O-[(3β,5ξ,9ξ,14ξ,18ξ)-3-{[6-Éthyl-4-O-(D-ribopyranosyl)-β-D-allopyranuronosyl]oxy}-28-oxooléan-12-én-28-yl]-β-D-allopyranose [French] [ACD/IUPAC Name]
β-D-Allopyranose, 1-O-[(3β,5ξ,9ξ,14ξ,18ξ)-3-[(6-ethyl-4-O-D-ribopyranosyl-β-D-allopyranuronosyl)oxy]-28-oxoolean-12-en-28-yl]- [ACD/Index Name]
Taibaienoside II

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

Density: 1.4±0.1 g/cm3
Boiling Point: 961.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 158.8±6.0 kJ/mol
Flash Point: 269.4±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: 7.82
ACD/LogD (pH 5.5): 5.63
ACD/BCF (pH 5.5): 11165.16
ACD/KOC (pH 5.5): 27464.59
ACD/LogD (pH 7.4): 5.63
ACD/BCF (pH 7.4): 11165.09
ACD/KOC (pH 7.4): 27464.38
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

Click to predict properties on the Chemicalize site


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