ChemSpider 2D Image | Methyl (11beta,12alpha,13beta,15beta)-2-(beta-D-glucopyranosyloxy)-11,12-dihydroxy-15-[(3-methylbutanoyl)oxy]-1,16-dioxo-13,20-epoxypicras-2-en-21-oate | C32H44O16

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

  • Molecular FormulaC32H44O16
  • Average mass684.682 Da
  • Monoisotopic mass684.262939 Da
  • ChemSpider ID9345001

  • 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-méthylbutanoyl)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-methylbutanoyl)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-methylbutanoyl)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-oxobutoxy)-1,16-dioxo-, methyl ester, (11β,12α,13β,15β)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL503591/
Javanicoside B

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

Density: 1.5±0.1 g/cm3
Boiling Point: 884.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 145.9±6.0 kJ/mol
Flash Point: 279.5±27.8 °C
Index of Refraction: 1.621
Molar Refractivity: 157.5±0.4 cm3
#H bond acceptors: 16
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 2.02
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 3.16
ACD/KOC (pH 5.5): 79.29
ACD/LogD (pH 7.4): 0.96
ACD/BCF (pH 7.4): 3.16
ACD/KOC (pH 7.4): 79.29
Polar Surface Area: 245 Å2
Polarizability: 62.4±0.5 10-24cm3
Surface Tension: 76.5±5.0 dyne/cm
Molar Volume: 447.7±5.0 cm3

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