ChemSpider 2D Image | (3beta,5xi,9xi,14xi)-24,30-Dihydroxy-30-oxooleana-11,13(18)-dien-3-yl (4xi)-2-O-beta-D-allopyranuronosyl-beta-D-ribo-hexopyranosiduronic acid | C42H62O16

(3β,5ξ,9ξ,14ξ)-24,30-Dihydroxy-30-oxooleana-11,13(18)-dien-3-yl (4ξ)-2-O-β-D-allopyranuronosyl-β-D-ribo-hexopyranosiduronic acid

  • Molecular FormulaC42H62O16
  • Average mass822.932 Da
  • Monoisotopic mass822.403809 Da
  • ChemSpider ID10142502
  • defined stereocentres - 15 of 19 defined stereocentres


More details:






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

(3β,5ξ,9ξ,14ξ)-24,30-Dihydroxy-30-oxooleana-11,13(18)-dien-3-yl (4ξ)-2-O-β-D-allopyranuronosyl-β-D-ribo-hexopyranosiduronic acid [ACD/IUPAC Name]
(3β,5ξ,9ξ,14ξ)-24,30-Dihydroxy-30-oxooleana-11,13(18)-dien-3-yl-(4ξ)-2-O-β-D-allopyranuronosyl-β-D-ribo-hexopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide (4ξ)-2-O-β-D-allopyranuronosyl-β-D-ribo-hexopyranosiduronique de (3β,5ξ,9ξ,14ξ)-24,30-dihydroxy-30-oxooléana-11,13(18)-dién-3-yle [French] [ACD/IUPAC Name]
Oleana-11,13(18)-dien-30-oic acid, 3-[[(4ξ)-2-O-β-D-allopyranuronosyl-β-D-ribo-hexopyranuronosyl]oxy]-24-hydroxy-, (3β,5ξ,9ξ,14ξ)- [ACD/Index Name]
Licoricesaponine K2

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

Density: 1.5±0.1 g/cm3
Boiling Point: 984.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 162.7±6.0 kJ/mol
Flash Point: 292.6±27.8 °C
Index of Refraction: 1.635
Molar Refractivity: 202.5±0.4 cm3
#H bond acceptors: 16
#H bond donors: 9
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 4
ACD/LogP: 5.07
ACD/LogD (pH 5.5): -0.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 270 Å2
Polarizability: 80.3±0.5 10-24cm3
Surface Tension: 77.0±5.0 dyne/cm
Molar Volume: 565.6±5.0 cm3

Click to predict properties on the Chemicalize site






Advertisement