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

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

  • Molecular FormulaC32H42O16
  • Average mass682.666 Da
  • Monoisotopic mass682.247314 Da
  • ChemSpider ID2272335

  • defined stereocentres - 15 of 15 defined stereocentres

More details:

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

(11β,12α,13β,15β)-3-(β-D-Glucopyranosyloxy)-11,12-dihydroxy-15-[(3-méthyl-2-butenoyl)oxy]-2,16-dioxo-13,20-époxypicras-3-én-21-oate de méthyle [French] [ACD/IUPAC Name]
Methyl (11β,12α,13β,15β)-3-(β-D-glucopyranosyloxy)-11,12-dihydroxy-15-[(3-methyl-2-butenoyl)oxy]-2,16-dioxo-13,20-epoxypicras-3-en-21-oate [ACD/IUPAC Name]
Methyl (11β,12α,15β)-3-(β-D-glucopyranosyloxy)-11,12-dihydroxy-15-[(3-methylbut-2-enoyl)oxy]-2,16-dioxo-13,20-epoxypicras-3-en-21-oate
Methyl-(11β,12α,13β,15β)-3-(β-D-glucopyranosyloxy)-11,12-dihydroxy-15-[(3-methyl-2-butenoyl)oxy]-2,16-dioxo-13,20-epoxypicras-3-en-21-oat [German] [ACD/IUPAC Name]
Picras-3-en-21-oic acid, 13,20-epoxy-3-(β-D-glucopyranosyloxy)-11,12-dihydroxy-15-[(3-methyl-1-oxo-2-buten-1-yl)oxy]-2,16-dioxo-, methyl ester, (11β,12α,13β,15β)- [ACD/Index Name]
63306-30-9 [RN]
69687-69-0 [RN]
Bruceoside A
bruceoside B
Methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point: 898.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 148.2±6.0 kJ/mol
Flash Point: 285.0±27.8 °C
Index of Refraction: 1.633
Molar Refractivity: 157.0±0.4 cm3
#H bond acceptors: 16
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 1.62
ACD/LogD (pH 5.5): 0.54
ACD/BCF (pH 5.5): 1.52
ACD/KOC (pH 5.5): 46.91
ACD/LogD (pH 7.4): 0.54
ACD/BCF (pH 7.4): 1.52
ACD/KOC (pH 7.4): 46.91
Polar Surface Area: 245 Å2
Polarizability: 62.2±0.5 10-24cm3
Surface Tension: 78.5±5.0 dyne/cm
Molar Volume: 439.5±5.0 cm3

Click to predict properties on the Chemicalize site


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