ChemSpider 2D Image | Methyl (11beta,12alpha,15beta)-15-{[(2E)-3,4-dimethyl-2-pentenoyl]oxy}-2-(beta-D-glucopyranosyloxy)-11,12-dihydroxy-3,16-dioxo-13,20-epoxypicras-1-en-21-oate | C34H46O16

Methyl (11β,12α,15β)-15-{[(2E)-3,4-dimethyl-2-pentenoyl]oxy}-2-(β-D-glucopyranosyloxy)-11,12-dihydroxy-3,16-dioxo-13,20-epoxypicras-1-en-21-oate

  • Molecular FormulaC34H46O16
  • Average mass710.719 Da
  • Monoisotopic mass710.278564 Da
  • ChemSpider ID10243381

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 16 of 16 defined stereocentres

More details:

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

(11β,12α,15β)-15-{[(2E)-3,4-Diméthyl-2-pentenoyl]oxy}-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-{[(2E)-3,4-dimethyl-2-pentenoyl]oxy}-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-{[(2E)-3,4-dimethyl-2-pentenoyl]oxy}-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-[[(2E)-3,4-dimethyl-1-oxo-2-penten-1-yl]oxy]-13,20-epoxy-2-(β-D-glucopyranosyloxy)-11,12-dihydroxy-3,16-dioxo-, methyl ester, (11β,12α,15β)- [ACD/Index Name]
79439-85-3 [RN]
BRUCEANTINOSIDE A
CID 21606956
Methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S,17S)-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[(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-11-ene-17-carboxylate

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

Density: 1.5±0.1 g/cm3
Boiling Point: 898.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 148.3±6.0 kJ/mol
Flash Point: 280.4±27.8 °C
Index of Refraction: 1.621
Molar Refractivity: 166.4±0.4 cm3
#H bond acceptors: 16
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 1.19
ACD/BCF (pH 5.5): 4.70
ACD/KOC (pH 5.5): 105.41
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 4.70
ACD/KOC (pH 7.4): 105.41
Polar Surface Area: 245 Å2
Polarizability: 66.0±0.5 10-24cm3
Surface Tension: 74.2±5.0 dyne/cm
Molar Volume: 472.9±5.0 cm3

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