ChemSpider 2D Image | [(5xi,6beta,7beta,9xi,14alpha,16beta)-20-Ethyl-7,8-dihydroxy-1,6,14,16-tetramethoxyaconitan-4-yl]methyl 2-acetamidobenzoate | C34H48N2O9

[(5ξ,6β,7β,9ξ,14α,16β)-20-Ethyl-7,8-dihydroxy-1,6,14,16-tetramethoxyaconitan-4-yl]methyl 2-acetamidobenzoate

  • Molecular FormulaC34H48N2O9
  • Average mass628.753 Da
  • Monoisotopic mass628.335999 Da
  • ChemSpider ID10145711
  • defined stereocentres - 11 of 13 defined stereocentres


More details:






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

[(5ξ,6β,7β,9ξ,14α,16β)-20-Ethyl-7,8-dihydroxy-1,6,14,16-tetramethoxyaconitan-4-yl]methyl 2-acetamidobenzoate [ACD/IUPAC Name]
[(5ξ,6β,7β,9ξ,14α,16β)-20-Ethyl-7,8-dihydroxy-1,6,14,16-tetramethoxyaconitan-4-yl]methyl-2-acetamidobenzoat [German] [ACD/IUPAC Name]
2-Acétamidobenzoate de [(5ξ,6β,7β,9ξ,14α,16β)-20-éthyl-7,8-dihydroxy-1,6,14,16-tétraméthoxyaconitan-4-yl]méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-(acetylamino)-, [(5ξ,6β,7β,9ξ,14α,16β)-20-ethyl-7,8-dihydroxy-1,6,14,16-tetramethoxyaconitan-4-yl]methyl ester [ACD/Index Name]
ajacine

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 753.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 115.2±3.0 kJ/mol
Flash Point: 409.3±32.9 °C
Index of Refraction: 1.611
Molar Refractivity: 163.5±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 24.32
ACD/KOC (pH 5.5): 245.49
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 75.72
ACD/KOC (pH 7.4): 764.47
Polar Surface Area: 136 Å2
Polarizability: 64.8±0.5 10-24cm3
Surface Tension: 60.7±5.0 dyne/cm
Molar Volume: 470.9±5.0 cm3

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