ChemSpider 2D Image | (~2~H_3_)Methyl (2alpha,5beta,18beta)-3,4-didehydroibogamine-18-carboxylate | C21H21D3N2O2

(2H3)Methyl (2α,5β,18β)-3,4-didehydroibogamine-18-carboxylate

  • Molecular FormulaC21H21D3N2O2
  • Average mass339.446 Da
  • Monoisotopic mass339.202606 Da
  • ChemSpider ID60499066

  • defined stereocentres - 3 of 3 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(2H3)Methyl (2α,5β,18β)-3,4-didehydroibogamine-18-carboxylate [ACD/IUPAC Name]
(2H3)Methyl-(2α,5β,18β)-3,4-didehydroibogamin-18-carboxylat [German] [ACD/IUPAC Name]
(2α,5β,18β)-3,4-Didéhydroibogamine-18-carboxylate de (2H3)méthyle [French] [ACD/IUPAC Name]
Ibogamine-18-carboxylic acid, 3,4-didehydro-, methyl-d3 ester, (2α,5β,18β)- [ACD/Index Name]
133146-02-8 [RN]
Catharanthine-d3
MFCD30145910

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 491.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.8±3.0 kJ/mol
    Flash Point: 251.1±28.7 °C
    Index of Refraction: 1.663
    Molar Refractivity: 97.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.05
    ACD/LogD (pH 5.5): 2.27
    ACD/BCF (pH 5.5): 12.25
    ACD/KOC (pH 5.5): 68.53
    ACD/LogD (pH 7.4): 3.76
    ACD/BCF (pH 7.4): 376.06
    ACD/KOC (pH 7.4): 2104.21
    Polar Surface Area: 45 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 58.4±5.0 dyne/cm
    Molar Volume: 263.5±5.0 cm3

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