ChemSpider 2D Image | Methyl (11beta,12alpha,13beta,15beta)-2-(beta-D-glucopyranosyloxy)-11,12-dihydroxy-15-[(3-methyl-2-butenoyl)oxy]-1,16-dioxo-13,20-epoxypicras-2-en-21-oate | C32H42O16

Methyl (11β,12α,13β,15β)-2-(β-D-glucopyranosyloxy)-11,12-dihydroxy-15-[(3-methyl-2-butenoyl)oxy]-1,16-dioxo-13,20-epoxypicras-2-en-21-oate

  • Molecular FormulaC32H42O16
  • Average mass682.666 Da
  • Monoisotopic mass682.247314 Da
  • ChemSpider ID9620201

  • defined stereocentres - 16 of 16 defined stereocentres

More details:

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

(11β,12α,13β,15β)-2-(β-D-Glucopyranosyloxy)-11,12-dihydroxy-15-[(3-méthyl-2-butenoyl)oxy]-1,16-dioxo-13,20-époxypicras-2-én-21-oate de méthyle [French] [ACD/IUPAC Name]
Methyl (11β,12α,13β,15β)-2-(β-D-glucopyranosyloxy)-11,12-dihydroxy-15-[(3-methyl-2-butenoyl)oxy]-1,16-dioxo-13,20-epoxypicras-2-en-21-oate [ACD/IUPAC Name]
Methyl-(11β,12α,13β,15β)-2-(β-D-glucopyranosyloxy)-11,12-dihydroxy-15-[(3-methyl-2-butenoyl)oxy]-1,16-dioxo-13,20-epoxypicras-2-en-21-oat [German] [ACD/IUPAC Name]
Picras-2-en-21-oic acid, 13,20-epoxy-2-(β-D-glucopyranosyloxy)-11,12-dihydroxy-15-[(3-methyl-1-oxo-2-buten-1-yl)oxy]-1,16-dioxo-, methyl ester, (11β,12α,13β,15β)- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 895.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 147.8±6.0 kJ/mol
Flash Point: 284.0±27.8 °C
Index of Refraction: 1.633
Molar Refractivity: 157.2±0.4 cm3
#H bond acceptors: 16
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 2.30
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 3.05
ACD/KOC (pH 5.5): 77.39
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 3.05
ACD/KOC (pH 7.4): 77.39
Polar Surface Area: 245 Å2
Polarizability: 62.3±0.5 10-24cm3
Surface Tension: 78.4±5.0 dyne/cm
Molar Volume: 440.3±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement