ChemSpider 2D Image | Methyl 4-[(1S,3aR,4R,5S,7aR)-4-[(1E,4S,5E)-4,6-dimethyl-7-oxo-1,5-heptadien-1-yl]-5-hydroxy-1-(1H-indol-3-ylmethyl)-7-methyl-6-methylene-3-oxooctahydro-3aH-isoindol-3a-yl]-4-oxobutanoate | C33H40N2O6

Methyl 4-[(1S,3aR,4R,5S,7aR)-4-[(1E,4S,5E)-4,6-dimethyl-7-oxo-1,5-heptadien-1-yl]-5-hydroxy-1-(1H-indol-3-ylmethyl)-7-methyl-6-methylene-3-oxooctahydro-3aH-isoindol-3a-yl]-4-oxobutanoate

  • Molecular FormulaC33H40N2O6
  • Average mass560.680 Da
  • Monoisotopic mass560.288635 Da
  • ChemSpider ID78441866

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

3aH-Isoindole-3a-butanoic acid, 4-[(1E,4S,5E)-4,6-dimethyl-7-oxo-1,5-heptadien-1-yl]octahydro-5-hydroxy-1-(1H-indol-3-ylmethyl)-7-methyl-6-methylene-γ,3-dioxo-, methyl ester, (1S,3aR,4R,5S,7aR)- [ACD/Index Name]
4-[(1S,3aR,4R,5S,7aR)-4-[(1E,4S,5E)-4,6-Diméthyl-7-oxo-1,5-heptadién-1-yl]-5-hydroxy-1-(1H-indol-3-ylméthyl)-7-méthyl-6-méthylène-3-oxooctahydro-3aH-isoindol-3a-yl]-4-oxobutanoate de méthyle [French] [ACD/IUPAC Name]
Methyl 4-[(1S,3aR,4R,5S,7aR)-4-[(1E,4S,5E)-4,6-dimethyl-7-oxo-1,5-heptadien-1-yl]-5-hydroxy-1-(1H-indol-3-ylmethyl)-7-methyl-6-methylene-3-oxooctahydro-3aH-isoindol-3a-yl]-4-oxobutanoate [ACD/IUPAC Name]
Methyl-4-[(1S,3aR,4R,5S,7aR)-4-[(1E,4S,5E)-4,6-dimethyl-7-oxo-1,5-heptadien-1-yl]-5-hydroxy-1-(1H-indol-3-ylmethyl)-7-methyl-6-methylen-3-oxooctahydro-3aH-isoindol-3a-yl]-4-oxobutanoat [German] [ACD/IUPAC Name]
Yamchaetoglobosin A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 771.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 117.9±3.0 kJ/mol
Flash Point: 420.6±32.9 °C
Index of Refraction: 1.603
Molar Refractivity: 156.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 3.20
ACD/BCF (pH 5.5): 159.71
ACD/KOC (pH 5.5): 1314.46
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 159.71
ACD/KOC (pH 7.4): 1314.46
Polar Surface Area: 126 Å2
Polarizability: 62.1±0.5 10-24cm3
Surface Tension: 55.3±5.0 dyne/cm
Molar Volume: 456.0±5.0 cm3

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