ChemSpider 2D Image | Methyl (2alpha,3alpha,11beta,12alpha,13beta,15beta)-2-(beta-D-glucopyranosyloxy)-3,11,12-trihydroxy-15-[(3-methyl-2-butenoyl)oxy]-16-oxo-13,20-epoxypicrasan-21-oate | C32H46O16

Methyl (2α,3α,11β,12α,13β,15β)-2-(β-D-glucopyranosyloxy)-3,11,12-trihydroxy-15-[(3-methyl-2-butenoyl)oxy]-16-oxo-13,20-epoxypicrasan-21-oate

  • Molecular FormulaC32H46O16
  • Average mass686.698 Da
  • Monoisotopic mass686.278564 Da
  • ChemSpider ID9426023

  • defined stereocentres - 18 of 18 defined stereocentres

More details:

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

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

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

Density: 1.5±0.1 g/cm3
Boiling Point: 870.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 143.7±6.0 kJ/mol
Flash Point: 274.0±27.8 °C
Index of Refraction: 1.626
Molar Refractivity: 158.9±0.4 cm3
#H bond acceptors: 16
#H bond donors: 7
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: -0.67
ACD/LogD (pH 5.5): -0.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.23
ACD/LogD (pH 7.4): -0.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.23
Polar Surface Area: 248 Å2
Polarizability: 63.0±0.5 10-24cm3
Surface Tension: 78.1±5.0 dyne/cm
Molar Volume: 448.8±5.0 cm3

Click to predict properties on the Chemicalize site


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