ChemSpider 2D Image | anthranoyllycoctonine | C32H46N2O8

anthranoyllycoctonine

  • Molecular FormulaC32H46N2O8
  • Average mass586.716 Da
  • Monoisotopic mass586.325439 Da
  • ChemSpider ID390313

  • defined stereocentres - 12 of 13 defined stereocentres

More details:

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

[(1α,6β,14α,16β)-20-Ethyl-7,8-dihydroxy-1,6,14,16-tetramethoxyaconitan-4-yl]methyl 2-aminobenzoate [ACD/IUPAC Name]
[(1α,6β,14α,16β)-20-Ethyl-7,8-dihydroxy-1,6,14,16-tetramethoxyaconitan-4-yl]methyl-2-aminobenzoat [German] [ACD/IUPAC Name]
2-Aminobenzoate de [(1α,6β,14α,16β)-20-éthyl-7,8-dihydroxy-1,6,14,16-tétraméthoxyaconitan-4-yl]méthyle [French] [ACD/IUPAC Name]
Aconitane-7,8-diol, 4-[[(2-aminobenzoyl)oxy]methyl]-20-ethyl-1,6,14,16-tetramethoxy-, (1α,6β,14α,16β)- [ACD/Index Name]
anthranoyllycoctonine
22413-78-1 [RN]
Anthranoyllycoctonine 3
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL451362/
inuline

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

C08659 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 686.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 105.7±3.0 kJ/mol
    Flash Point: 368.8±31.5 °C
    Index of Refraction: 1.621
    Molar Refractivity: 154.1±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 4
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 2
    ACD/LogP: 2.51
    ACD/LogD (pH 5.5): 2.46
    ACD/BCF (pH 5.5): 32.74
    ACD/KOC (pH 5.5): 303.79
    ACD/LogD (pH 7.4): 2.95
    ACD/BCF (pH 7.4): 101.92
    ACD/KOC (pH 7.4): 945.65
    Polar Surface Area: 133 Å2
    Polarizability: 61.1±0.5 10-24cm3
    Surface Tension: 62.3±5.0 dyne/cm
    Molar Volume: 438.1±5.0 cm3

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