ChemSpider 2D Image | Methyl (2alpha,3alpha,11beta,12alpha,13beta,15beta)-2,3,11,12-tetrahydroxy-15-[(3-methyl-2-butenoyl)oxy]-16-oxo-13,20-epoxypicrasan-21-oate | C26H36O11

Methyl (2α,3α,11β,12α,13β,15β)-2,3,11,12-tetrahydroxy-15-[(3-methyl-2-butenoyl)oxy]-16-oxo-13,20-epoxypicrasan-21-oate

  • Molecular FormulaC26H36O11
  • Average mass524.557 Da
  • Monoisotopic mass524.225769 Da
  • ChemSpider ID9389687

  • defined stereocentres - 13 of 13 defined stereocentres

More details:

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

(2α,3α,11β,12α,13β,15β)-2,3,11,12-Tétrahydroxy-15-[(3-méthyl-2-butenoyl)oxy]-16-oxo-13,20-époxypicrasan-21-oate de méthyle [French] [ACD/IUPAC Name]
Methyl (2α,3α,11β,12α,13β,15β)-2,3,11,12-tetrahydroxy-15-[(3-methyl-2-butenoyl)oxy]-16-oxo-13,20-epoxypicrasan-21-oate [ACD/IUPAC Name]
Methyl-(2α,3α,11β,12α,13β,15β)-2,3,11,12-tetrahydroxy-15-[(3-methyl-2-butenoyl)oxy]-16-oxo-13,20-epoxypicrasan-21-oat [German] [ACD/IUPAC Name]
Picrasan-21-oic acid, 13,20-epoxy-2,3,11,12-tetrahydroxy-15-[(3-methyl-1-oxo-2-buten-1-yl)oxy]-16-oxo-, methyl ester, (2α,3α,11β,12α,13β,15β)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL443898/
Javanicolide C
methyl (2α,3α,11β,12α,15β)-2,3,11,12-tetrahydroxy-15-[(3-methylbut-2-enoyl)oxy]-16-oxo-13,20-epoxypicrasan-21-oate

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

Density: 1.4±0.1 g/cm3
Boiling Point: 687.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 115.2±6.0 kJ/mol
Flash Point: 226.9±25.0 °C
Index of Refraction: 1.602
Molar Refractivity: 125.2±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 1.52
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 6.86
ACD/KOC (pH 5.5): 138.12
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 6.86
ACD/KOC (pH 7.4): 138.12
Polar Surface Area: 169 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 66.4±5.0 dyne/cm
Molar Volume: 364.9±5.0 cm3

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