ChemSpider 2D Image | [(5xi,6beta,7beta,9xi,10xi,13xi,16beta,17xi)-20-Ethyl-7,8-dihydroxy-1,6,14,16-tetramethoxyaconitan-4-yl]methyl 2-[(4-amino-2-methyl-4-oxobutanoyl)amino]benzoate | C37H53N3O10

[(5ξ,6β,7β,9ξ,10ξ,13ξ,16β,17ξ)-20-Ethyl-7,8-dihydroxy-1,6,14,16-tetramethoxyaconitan-4-yl]methyl 2-[(4-amino-2-methyl-4-oxobutanoyl)amino]benzoate

  • Molecular FormulaC37H53N3O10
  • Average mass699.831 Da
  • Monoisotopic mass699.373108 Da
  • ChemSpider ID4475548

  • defined stereocentres - 5 of 14 defined stereocentres

More details:

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

[(5ξ,6β,7β,9ξ,10ξ,13ξ,16β,17ξ)-20-Ethyl-7,8-dihydroxy-1,6,14,16-tetramethoxyaconitan-4-yl]methyl 2-[(4-amino-2-methyl-4-oxobutanoyl)amino]benzoate [ACD/IUPAC Name]
[(5ξ,6β,7β,9ξ,10ξ,13ξ,16β,17ξ)-20-Ethyl-7,8-dihydroxy-1,6,14,16-tetramethoxyaconitan-4-yl]methyl-2-[(4-amino-2-methyl-4-oxobutanoyl)amino]benzoat [German] [ACD/IUPAC Name]
2-[(4-Amino-2-méthyl-4-oxobutanoyl)amino]benzoate de [(5ξ,6β,7β,9ξ,10ξ,13ξ,16β,17ξ)-20-éthyl-7,8-dihydroxy-1,6,14,16-tétraméthoxyaconitan-4-yl]méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[(4-amino-2-methyl-1,4-dioxobutyl)amino]-, [(5ξ,6β,7β,9ξ,10ξ,13ξ,16β,17ξ)-20-ethyl-7,8-dihydroxy-1,6,14,16-tetramethoxyaconitan-4-yl]methyl ester [ACD/Index Name]
Delsemine A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 855.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 130.2±3.0 kJ/mol
Flash Point: 470.9±34.3 °C
Index of Refraction: 1.614
Molar Refractivity: 181.1±0.4 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 1.33
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 7.93
ACD/KOC (pH 5.5): 110.05
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 24.67
ACD/KOC (pH 7.4): 342.56
Polar Surface Area: 179 Å2
Polarizability: 71.8±0.5 10-24cm3
Surface Tension: 63.6±5.0 dyne/cm
Molar Volume: 519.6±5.0 cm3

Click to predict properties on the Chemicalize site


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