ChemSpider 2D Image | Methyl (2S,3R,4R,5S,6E)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3,4,5-trihydroxy-2-methyl-14-oxo-6-icosenoate | C30H43NO8

Methyl (2S,3R,4R,5S,6E)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3,4,5-trihydroxy-2-methyl-14-oxo-6-icosenoate

  • Molecular FormulaC30H43NO8
  • Average mass545.664 Da
  • Monoisotopic mass545.298889 Da
  • ChemSpider ID13165649

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2S,3R,4R,5S,6E)-2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-3,4,5-trihydroxy-2-méthyl-14-oxo-6-icosénoate de méthyle [French] [ACD/IUPAC Name]
2H-Isoindole-2-acetic acid, 1,3-dihydro-α-methyl-1,3-dioxo-α-[(1R,2R,3S,4E)-1,2,3-trihydroxy-12-oxo-4-octadecen-1-yl]-, methyl ester, (αS)- [ACD/Index Name]
Methyl (2S,3R,4R,5S,6E)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3,4,5-trihydroxy-2-methyl-14-oxo-6-icosenoate [ACD/IUPAC Name]
Methyl-(2S,3R,4R,5S,6E)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3,4,5-trihydroxy-2-methyl-14-oxo-6-icosenoat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 709.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.9±3.0 kJ/mol
Flash Point: 382.6±32.9 °C
Index of Refraction: 1.555
Molar Refractivity: 145.6±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 2
ACD/LogP: 7.16
ACD/LogD (pH 5.5): 5.50
ACD/BCF (pH 5.5): 8924.01
ACD/KOC (pH 5.5): 23409.98
ACD/LogD (pH 7.4): 5.50
ACD/BCF (pH 7.4): 8923.97
ACD/KOC (pH 7.4): 23409.87
Polar Surface Area: 141 Å2
Polarizability: 57.7±0.5 10-24cm3
Surface Tension: 54.0±3.0 dyne/cm
Molar Volume: 453.8±3.0 cm3

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