ChemSpider 2D Image | Ilexsaponin B1 | C41H66O13

Ilexsaponin B1

  • Molecular FormulaC41H66O13
  • Average mass766.955 Da
  • Monoisotopic mass766.450317 Da
  • ChemSpider ID10252034

  • defined stereocentres - 19 of 19 defined stereocentres

More details:

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

(3β,20β)-3-{[2-O-(β-D-Glucopyranosyl)-β-D-xylopyranosyl]oxy}-19-hydroxyurs-12-en-28-oic acid [ACD/IUPAC Name]
(3β,20β)-3-{[2-O-(β-D-Glucopyranosyl)-β-D-xylopyranosyl]oxy}-19-hydroxyurs-12-en-28-säure [German] [ACD/IUPAC Name]
Acide (3β,20β)-3-{[2-O-(β-D-glucopyranosyl)-β-D-xylopyranosyl]oxy}-19-hydroxyurs-12-én-28-oïque [French] [ACD/IUPAC Name]
Ilexsaponin B1
Urs-12-en-28-oic acid, 3-[(2-O-β-D-glucopyranosyl-β-D-xylopyranosyl)oxy]-19-hydroxy-, (3β,20β)- [ACD/Index Name]
(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-carboxylic acid
109008-27-7 [RN]
Ilexoside D

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

Density: 1.4±0.1 g/cm3
Boiling Point: 878.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 145.1±6.0 kJ/mol
Flash Point: 259.9±27.8 °C
Index of Refraction: 1.610
Molar Refractivity: 196.4±0.4 cm3
#H bond acceptors: 13
#H bond donors: 8
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 4
ACD/LogP: 5.04
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 139.61
ACD/KOC (pH 5.5): 590.64
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 2.21
ACD/KOC (pH 7.4): 9.34
Polar Surface Area: 216 Å2
Polarizability: 77.9±0.5 10-24cm3
Surface Tension: 67.2±5.0 dyne/cm
Molar Volume: 566.6±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement