ChemSpider 2D Image | Methyl (1beta,2alpha,11beta,12alpha,13beta,15beta)-1,2,11,12-tetrahydroxy-15-{[(2E)-4-hydroxy-3,4-dimethyl-2-pentenoyl]oxy}-16-oxo-13,20-epoxypicras-3-en-21-oate | C28H38O12

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

  • Molecular FormulaC28H38O12
  • Average mass566.594 Da
  • Monoisotopic mass566.236328 Da
  • ChemSpider ID9630688

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 12 of 12 defined stereocentres

More details:

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

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

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

Density: 1.5±0.1 g/cm3
Boiling Point: 752.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.7 mmHg at 25°C
Enthalpy of Vaporization: 125.2±6.0 kJ/mol
Flash Point: 245.4±26.4 °C
Index of Refraction: 1.618
Molar Refractivity: 135.7±0.4 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 1.36
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 6.16
ACD/KOC (pH 5.5): 127.82
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 6.16
ACD/KOC (pH 7.4): 127.82
Polar Surface Area: 189 Å2
Polarizability: 53.8±0.5 10-24cm3
Surface Tension: 70.2±5.0 dyne/cm
Molar Volume: 387.2±5.0 cm3

Click to predict properties on the Chemicalize site


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