ChemSpider 2D Image | Methyl (5alpha,12beta,19alpha)-(6,7,15,17-~2~H_4_)-2,3-didehydroaspidospermidine-3-carboxylate | C21H22D4N2O2

Methyl (5α,12β,19α)-(6,7,15,17-2H4)-2,3-didehydroaspidospermidine-3-carboxylate

  • Molecular FormulaC21H22D4N2O2
  • Average mass342.468 Da
  • Monoisotopic mass342.224548 Da
  • ChemSpider ID107448358

  • 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

(5α,12β,19α)-(6,7,15,17-2H4)-2,3-Didéhydroaspidospermidine-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
Aspidospermidine-6,7,15,17-d4-3-carboxylic acid, 2,3-didehydro-, methyl ester, (5α,12β,19α)- [ACD/Index Name]
Methyl (5α,12β,19α)-(6,7,15,17-2H4)-2,3-didehydroaspidospermidine-3-carboxylate [ACD/IUPAC Name]
Methyl-(5α,12β,19α)-(6,7,15,17-2H4)-2,3-didehydroaspidospermidin-3-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 474.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.8±3.0 kJ/mol
Flash Point: 240.8±28.7 °C
Index of Refraction: 1.633
Molar Refractivity: 96.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 0.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.03
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 4.80
ACD/KOC (pH 7.4): 33.14
Polar Surface Area: 42 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 54.0±5.0 dyne/cm
Molar Volume: 271.4±5.0 cm3

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