ChemSpider 2D Image | Methyl (11beta,12beta,15beta)-15-{[(2E)-3,4-dimethyl-2-pentenoyl]oxy}-3,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate | C28H36O11

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

  • Molecular FormulaC28H36O11
  • Average mass548.579 Da
  • Monoisotopic mass548.225769 Da
  • ChemSpider ID20559186

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(11β,12β,15β)-15-{[(2E)-3,4-Diméthyl-2-pentenoyl]oxy}-3,11,12-trihydroxy-2,16-dioxo-13,20-époxypicras-3-én-21-oate de méthyle [French] [ACD/IUPAC Name]
Methyl (11β,12β,15β)-15-{[(2E)-3,4-dimethyl-2-pentenoyl]oxy}-3,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate [ACD/IUPAC Name]
Methyl-(11β,12β,15β)-15-{[(2E)-3,4-dimethyl-2-pentenoyl]oxy}-3,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oat [German] [ACD/IUPAC Name]
Picras-3-en-21-oic acid, 15-[[(2E)-3,4-dimethyl-1-oxo-2-penten-1-yl]oxy]-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-, methyl ester, (11β,12β,15β)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 731.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 121.8±6.0 kJ/mol
Flash Point: 239.4±26.4 °C
Index of Refraction: 1.598
Molar Refractivity: 132.5±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 30.36
ACD/KOC (pH 5.5): 400.45
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 29.23
ACD/KOC (pH 7.4): 385.64
Polar Surface Area: 166 Å2
Polarizability: 52.5±0.5 10-24cm3
Surface Tension: 63.0±5.0 dyne/cm
Molar Volume: 388.4±5.0 cm3

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