ChemSpider 2D Image | (11beta,12alpha,13beta,15beta)-2-(beta-D-Glucopyranosyloxy)-11,12-dihydroxy-15-[(3-methylbutanoyl)oxy]-3,16-dioxo-13,20-epoxypicras-1-en-21-oic acid | C31H42O16

(11β,12α,13β,15β)-2-(β-D-Glucopyranosyloxy)-11,12-dihydroxy-15-[(3-methylbutanoyl)oxy]-3,16-dioxo-13,20-epoxypicras-1-en-21-oic acid

  • Molecular FormulaC31H42O16
  • Average mass670.656 Da
  • Monoisotopic mass670.247314 Da
  • ChemSpider ID2272337
  • 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-methylbutanoyl)oxy]-3,16-dioxo-13,20-epoxypicras-1-en-21-oic acid [ACD/IUPAC Name]
(11β,12α,13β,15β)-2-(β-D-Glucopyranosyloxy)-11,12-dihydroxy-15-[(3-methylbutanoyl)oxy]-3,16-dioxo-13,20-epoxypicras-1-en-21-säure [German] [ACD/IUPAC Name]
Acide (11β,12α,13β,15β)-2-(β-D-glucopyranosyloxy)-11,12-dihydroxy-15-[(3-méthylbutanoyl)oxy]-3,16-dioxo-13,20-époxypicras-1-én-21-oïque [French] [ACD/IUPAC Name]
Picras-1-en-21-oic acid, 13,20-epoxy-2-(β-D-glucopyranosyloxy)-11,12-dihydroxy-15-(3-methyl-1-oxobutoxy)-3,16-dioxo-, (11β,12α,13β,15β)- [ACD/Index Name]
Picras-1-en-21-oic acid, 13,20-epoxy-2-(β-D-glucopyranosyloxy)-11,12-dihydroxy-15-(3-methyl-1-oxobutoxy)-3,16-dioxo-, (11β,12α,15β)-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 936.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 154.6±6.0 kJ/mol
Flash Point: 299.5±27.8 °C
Index of Refraction: 1.641
Molar Refractivity: 152.7±0.4 cm3
#H bond acceptors: 16
#H bond donors: 7
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 0.87
ACD/LogD (pH 5.5): -3.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 256 Å2
Polarizability: 60.5±0.5 10-24cm3
Surface Tension: 84.1±5.0 dyne/cm
Molar Volume: 423.0±5.0 cm3

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