ChemSpider 2D Image | (3beta,5beta,16beta)-3-[(2,6-Dideoxy-3-O-methyl-beta-D-lyxo-hexopyranosyl)oxy]-14-hydroxy-16-[(3-methylbutanoyl)oxy]card-20(22)-enolide | C35H54O9

(3β,5β,16β)-3-[(2,6-Dideoxy-3-O-methyl-β-D-lyxo-hexopyranosyl)oxy]-14-hydroxy-16-[(3-methylbutanoyl)oxy]card-20(22)-enolide

  • Molecular FormulaC35H54O9
  • Average mass618.798 Da
  • Monoisotopic mass618.376770 Da
  • ChemSpider ID88296991

  • defined stereocentres - 13 of 13 defined stereocentres

More details:

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

(3β,5β,16β)-3-[(2,6-Dideoxy-3-O-methyl-β-D-lyxo-hexopyranosyl)oxy]-14-hydroxy-16-[(3-methylbutanoyl)oxy]card-20(22)-enolide [ACD/IUPAC Name]
(3β,5β,16β)-3-[(2,6-Didesoxy-3-O-methyl-β-D-lyxo-hexopyranosyl)oxy]-14-hydroxy-16-[(3-methylbutanoyl)oxy]card-20(22)-enolid [German] [ACD/IUPAC Name]
(3β,5β,16β)-3-[(2,6-Didésoxy-3-O-méthyl-β-D-lyxo-hexopyranosyl)oxy]-14-hydroxy-16-[(3-méthylbutanoyl)oxy]card-20(22)-énolide [French] [ACD/IUPAC Name]
Card-20(22)-enolide, 3-[(2,6-dideoxy-3-O-methyl-β-D-lyxo-hexopyranosyl)oxy]-14-hydroxy-16-(3-methyl-1-oxobutoxy)-, (3β,5β,16β)- [ACD/Index Name]
14259-51-9 [RN]
Adigoside

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

Density: 1.2±0.1 g/cm3
Boiling Point: 715.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.2 mmHg at 25°C
Enthalpy of Vaporization: 119.4±6.0 kJ/mol
Flash Point: 218.0±26.4 °C
Index of Refraction: 1.559
Molar Refractivity: 163.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 163.29
ACD/KOC (pH 5.5): 1335.48
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 163.29
ACD/KOC (pH 7.4): 1335.48
Polar Surface Area: 121 Å2
Polarizability: 64.8±0.5 10-24cm3
Surface Tension: 51.0±5.0 dyne/cm
Molar Volume: 505.9±5.0 cm3

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