ChemSpider 2D Image | (3beta,5xi,9xi,14xi,18xi,22beta)-22-Hydroxyolean-12-en-3-yl 6-deoxy-beta-D-allopyranosyl-(1->2)-beta-D-gulopyranosyl-(1->2)-beta-D-allopyranosiduronic acid | C48H78O17

(3β,5ξ,9ξ,14ξ,18ξ,22β)-22-Hydroxyolean-12-en-3-yl 6-deoxy-β-D-allopyranosyl-(1->2)-β-D-gulopyranosyl-(1->2)-β-D-allopyranosiduronic acid

  • Molecular FormulaC48H78O17
  • Average mass927.123 Da
  • Monoisotopic mass926.523926 Da
  • ChemSpider ID10142472
  • defined stereocentres - 20 of 24 defined stereocentres


More details:






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

(3β,5ξ,9ξ,14ξ,18ξ,22β)-22-Hydroxyolean-12-en-3-yl 6-deoxy-β-D-allopyranosyl-(1->2)-β-D-gulopyranosyl-(1->2)-β-D-allopyranosiduronic acid [ACD/IUPAC Name]
(3β,5ξ,9ξ,14ξ,18ξ,22β)-22-Hydroxyolean-12-en-3-yl-6-desoxy-β-D-allopyranosyl-(1->2)-β-D-gulopyranosyl-(1->2)-β-D-allopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide 6-désoxy-β-D-allopyranosyl-(1->2)-β-D-gulopyranosyl-(1->2)-β-D-allopyranosiduronique de (3β,5ξ,9ξ,14ξ,18ξ,22β)-22-hydroxyoléan-12-én-3-yle [French] [ACD/IUPAC Name]
β-D-Allopyranosiduronic acid, (3β,5ξ,9ξ,14ξ,18ξ,22β)-22-hydroxyolean-12-en-3-yl O-6-deoxy-β-D-allopyranosyl-(1->;2)-O-β-D-gulopyranosyl-(1->2)- [ACD/Index Name]
kaikasaponin III

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

Density: 1.4±0.1 g/cm3
Boiling Point: 994.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 164.3±6.0 kJ/mol
Flash Point: 282.3±27.8 °C
Index of Refraction: 1.614
Molar Refractivity: 233.2±0.4 cm3
#H bond acceptors: 17
#H bond donors: 10
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 4
ACD/LogP: 10.58
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 165.48
ACD/KOC (pH 5.5): 229.95
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 16.73
ACD/KOC (pH 7.4): 23.25
Polar Surface Area: 275 Å2
Polarizability: 92.4±0.5 10-24cm3
Surface Tension: 70.0±5.0 dyne/cm
Molar Volume: 669.2±5.0 cm3

Click to predict properties on the Chemicalize site






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