ChemSpider 2D Image | [(1alpha,6beta,7beta,11beta,14alpha,16beta)-20-Ethyl-7,8-dihydroxy-1,6,14,16-tetramethoxyaconitan-4-yl]methyl 2-[(4-amino-2-methyl-4-oxobutanoyl)amino]benzoate | C37H53N3O10

[(1α,6β,7β,11β,14α,16β)-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 ID22875213

  • defined stereocentres - 12 of 14 defined stereocentres

More details:

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

[(1α,6β,7β,11β,14α,16β)-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]
[(1α,6β,7β,11β,14α,16β)-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 [(1α,6β,7β,11β,14α,16β)-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]-, [(1α,6β,7β,11β,14α,16β)-20-ethyl-7,8-dihydroxy-1,6,14,16-tetramethoxyaconitan-4-yl]methyl ester [ACD/Index Name]

    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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