ChemSpider 2D Image | (1alpha,5xi,6beta,14alpha,16beta)-20-Ethyl-4-(hydroxymethyl)-1,6,14,16-tetramethoxyaconitane-7,8-diol | C25H41NO7

(1α,5ξ,6β,14α,16β)-20-Ethyl-4-(hydroxymethyl)-1,6,14,16-tetramethoxyaconitane-7,8-diol

  • Molecular FormulaC25H41NO7
  • Average mass467.595 Da
  • Monoisotopic mass467.288300 Da
  • ChemSpider ID22875022
  • defined stereocentres - 11 of 13 defined stereocentres


More details:






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

(1α,5ξ,6β,14α,16β)-20-Ethyl-4-(hydroxymethyl)-1,6,14,16-tetramethoxyaconitan-7,8-diol [German] [ACD/IUPAC Name]
(1α,5ξ,6β,14α,16β)-20-Ethyl-4-(hydroxymethyl)-1,6,14,16-tetramethoxyaconitane-7,8-diol [ACD/IUPAC Name]
(1α,5ξ,6β,14α,16β)-20-Éthyl-4-(hydroxyméthyl)-1,6,14,16-tétraméthoxyaconitane-7,8-diol [French] [ACD/IUPAC Name]
Aconitane-7,8-diol, 20-ethyl-4-(hydroxymethyl)-1,6,14,16-tetramethoxy-, (1α,5ξ,6β,14α,16β)- [ACD/Index Name]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 578.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.6 mmHg at 25°C
    Enthalpy of Vaporization: 99.5±6.0 kJ/mol
    Flash Point: 303.8±30.1 °C
    Index of Refraction: 1.596
    Molar Refractivity: 120.8±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: -0.24
    ACD/LogD (pH 5.5): -0.04
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 9.04
    ACD/LogD (pH 7.4): 0.81
    ACD/BCF (pH 7.4): 2.36
    ACD/KOC (pH 7.4): 62.96
    Polar Surface Area: 101 Å2
    Polarizability: 47.9±0.5 10-24cm3
    Surface Tension: 57.9±5.0 dyne/cm
    Molar Volume: 355.3±5.0 cm3

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