ChemSpider 2D Image | (~2~H_3_)Methyl (5beta,18beta)-3,4,9,16-tetradehydro-9,13-dihydroibogamine-18-carboxylate | C21H21D3N2O2

(2H3)Methyl (5β,18β)-3,4,9,16-tetradehydro-9,13-dihydroibogamine-18-carboxylate

  • Molecular FormulaC21H21D3N2O2
  • Average mass339.446 Da
  • Monoisotopic mass339.202606 Da
  • ChemSpider ID109485497

  • defined stereocentres - 2 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 (5β,18β)-3,4,9,16-tetradehydro-9,13-dihydroibogamine-18-carboxylate [ACD/IUPAC Name]
(2H3)Methyl-(5β,18β)-3,4,9,16-tetradehydro-9,13-dihydroibogamin-18-carboxylat [German] [ACD/IUPAC Name]
(5β,18β)-3,4,9,16-Tétradéhydro-9,13-dihydroibogamine-18-carboxylate de (2H3)méthyle [French] [ACD/IUPAC Name]
Ibogamine-18-carboxylic acid, 3,4,9,16-tetradehydro-9,13-dihydro-, methyl-d3 ester, (5β,18β)- [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: 518.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.1±3.0 kJ/mol
Flash Point: 267.1±30.1 °C
Index of Refraction: 1.691
Molar Refractivity: 96.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 6.26
ACD/KOC (pH 5.5): 49.10
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 132.79
ACD/KOC (pH 7.4): 1042.03
Polar Surface Area: 42 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 50.8±7.0 dyne/cm
Molar Volume: 250.9±7.0 cm3

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