ChemSpider 2D Image | Ilexsaponin B3 | C47H76O18

Ilexsaponin B3

  • Molecular FormulaC47H76O18
  • Average mass929.096 Da
  • Monoisotopic mass928.503174 Da
  • ChemSpider ID10252037

  • defined stereocentres - 24 of 24 defined stereocentres

More details:

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

1-O-[(3β,20β)-3-{[2-O-(β-D-Glucopyranosyl)-β-D-xylopyranosyl]oxy}-19-hydroxy-28-oxours-12-en-28-yl]-β-D-glucopyranose [ACD/IUPAC Name]
1-O-[(3β,20β)-3-{[2-O-(β-D-Glucopyranosyl)-β-D-xylopyranosyl]oxy}-19-hydroxy-28-oxours-12-en-28-yl]-β-D-glucopyranose [German] [ACD/IUPAC Name]
1-O-[(3β,20β)-3-{[2-O-(β-D-Glucopyranosyl)-β-D-xylopyranosyl]oxy}-19-hydroxy-28-oxours-12-én-28-yl]-β-D-glucopyranose [French] [ACD/IUPAC Name]
Ilexsaponin B3
β-D-Glucopyranose, 1-O-[(3β,20β)-3-[(2-O-β-D-glucopyranosyl-β-D-xylopyranosyl)oxy]-19-hydroxy-28-oxours-12-en-28-yl]- [ACD/Index Name]
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
109008-26-6 [RN]
Ilexoside K

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

Density: 1.4±0.1 g/cm3
Boiling Point: 989.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 163.5±6.0 kJ/mol
Flash Point: 281.9±27.8 °C
Index of Refraction: 1.626
Molar Refractivity: 230.1±0.4 cm3
#H bond acceptors: 18
#H bond donors: 11
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 137.83
ACD/KOC (pH 5.5): 1182.14
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 137.83
ACD/KOC (pH 7.4): 1182.13
Polar Surface Area: 295 Å2
Polarizability: 91.2±0.5 10-24cm3
Surface Tension: 75.4±5.0 dyne/cm
Molar Volume: 649.7±5.0 cm3

Click to predict properties on the Chemicalize site


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