ChemSpider 2D Image | (1alpha,7beta,14alpha,16beta)-20-Ethyl-8,9-dihydroxy-1,14,16-trimethoxyaconitan-4-yl 2-acetamidobenzoate | C32H44N2O8

(1α,7β,14α,16β)-20-Ethyl-8,9-dihydroxy-1,14,16-trimethoxyaconitan-4-yl 2-acetamidobenzoate

  • Molecular FormulaC32H44N2O8
  • Average mass584.700 Da
  • Monoisotopic mass584.309753 Da
  • ChemSpider ID44750667

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(1α,7β,14α,16β)-20-Ethyl-8,9-dihydroxy-1,14,16-trimethoxyaconitan-4-yl 2-acetamidobenzoate [ACD/IUPAC Name]
(1α,7β,14α,16β)-20-Ethyl-8,9-dihydroxy-1,14,16-trimethoxyaconitan-4-yl-2-acetamidobenzoat [German] [ACD/IUPAC Name]
2-Acétamidobenzoate de (1α,7β,14α,16β)-20-éthyl-8,9-dihydroxy-1,14,16-triméthoxyaconitan-4-yle [French] [ACD/IUPAC Name]
Benzoic acid, 2-(acetylamino)-, (1α,7β,14α,16β)-20-ethyl-8,9-dihydroxy-1,14,16-trimethoxyaconitan-4-yl ester [ACD/Index Name]
(+)-Lappaconitine
32854-75-4 [RN]
Lappaconitine
Lappaconitine(7CI,8CI)

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 720.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 110.5±3.0 kJ/mol
    Flash Point: 389.7±32.9 °C
    Index of Refraction: 1.624
    Molar Refractivity: 152.5±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 2
    ACD/LogP: 2.13
    ACD/LogD (pH 5.5): 2.22
    ACD/BCF (pH 5.5): 22.26
    ACD/KOC (pH 5.5): 239.48
    ACD/LogD (pH 7.4): 2.65
    ACD/BCF (pH 7.4): 60.83
    ACD/KOC (pH 7.4): 654.50
    Polar Surface Area: 127 Å2
    Polarizability: 60.5±0.5 10-24cm3
    Surface Tension: 62.6±5.0 dyne/cm
    Molar Volume: 432.3±5.0 cm3

    Click to predict properties on the Chemicalize site


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