ChemSpider 2D Image | Methyl (11beta,12alpha,15beta)-15-(benzoyloxy)-2-(beta-D-glucopyranosyloxy)-11,12-dihydroxy-3,16-dioxo-13,20-epoxypicras-1-en-21-oate | C34H40O16

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

  • Molecular FormulaC34H40O16
  • Average mass704.672 Da
  • Monoisotopic mass704.231628 Da
  • ChemSpider ID19970401

  • defined stereocentres - 16 of 16 defined stereocentres

More details:

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

(11β,12α,15β)-15-(Benzoyloxy)-2-(β-D-glucopyranosyloxy)-11,12-dihydroxy-3,16-dioxo-13,20-époxypicras-1-én-21-oate de méthyle [French] [ACD/IUPAC Name]
Methyl (11β,12α,15β)-15-(benzoyloxy)-2-(β-D-glucopyranosyloxy)-11,12-dihydroxy-3,16-dioxo-13,20-epoxypicras-1-en-21-oate [ACD/IUPAC Name]
Methyl-(11β,12α,15β)-15-(benzoyloxy)-2-(β-D-glucopyranosyloxy)-11,12-dihydroxy-3,16-dioxo-13,20-epoxypicras-1-en-21-oat [German] [ACD/IUPAC Name]
Picras-1-en-21-oic acid, 15-(benzoyloxy)-13,20-epoxy-2-(β-D-glucopyranosyloxy)-11,12-di- hydroxy-3,16-dioxo-, methyl ester, (11β,12α,15β)-
Picras-1-en-21-oic acid, 15-(benzoyloxy)-13,20-epoxy-2-(β-D-glucopyranosyloxy)-11,12-dihydroxy-3,16-dioxo-, methyl ester, (11β,12α,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: 931.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 142.0±3.0 kJ/mol
Flash Point: 294.9±27.8 °C
Index of Refraction: 1.665
Molar Refractivity: 163.7±0.4 cm3
#H bond acceptors: 16
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 1.94
ACD/LogD (pH 5.5): 1.01
ACD/BCF (pH 5.5): 3.45
ACD/KOC (pH 5.5): 84.43
ACD/LogD (pH 7.4): 1.01
ACD/BCF (pH 7.4): 3.45
ACD/KOC (pH 7.4): 84.43
Polar Surface Area: 245 Å2
Polarizability: 64.9±0.5 10-24cm3
Surface Tension: 85.2±5.0 dyne/cm
Molar Volume: 440.9±5.0 cm3

Click to predict properties on the Chemicalize site


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