ChemSpider 2D Image | Methyl (2alpha,16xi,17S,19E)-17-hydroxy-22-oxo-22-(3,4,5-trimethoxyphenyl)ajmal-19-en-16-carboxylate | C31H34N2O7

Methyl (2α,16ξ,17S,19E)-17-hydroxy-22-oxo-22-(3,4,5-trimethoxyphenyl)ajmal-19-en-16-carboxylate

  • Molecular FormulaC31H34N2O7
  • Average mass546.611 Da
  • Monoisotopic mass546.236572 Da
  • ChemSpider ID28519056

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(2α,16ξ,17S,19E)-17-Hydroxy-22-oxo-22-(3,4,5-triméthoxyphényl)ajmal-19-én-16-carboxylate de méthyle [French] [ACD/IUPAC Name]
Ajmal-19-en-16-carboxylic acid, 17-hydroxy-22-oxo-22-(3,4,5-trimethoxyphenyl)-, methyl ester, (2α,16ξ,17S,19E)- [ACD/Index Name]
Methyl (2α,16ξ,17S,19E)-17-hydroxy-22-oxo-22-(3,4,5-trimethoxyphenyl)ajmal-19-en-16-carboxylate [ACD/IUPAC Name]
Methyl-(2α,16ξ,17S,19E)-17-hydroxy-22-oxo-22-(3,4,5-trimethoxyphenyl)ajmal-19-en-16-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 714.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.7±3.0 kJ/mol
Flash Point: 386.1±32.9 °C
Index of Refraction: 1.673
Molar Refractivity: 145.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 4.30
ACD/KOC (pH 5.5): 47.86
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 48.07
ACD/KOC (pH 7.4): 534.78
Polar Surface Area: 98 Å2
Polarizability: 57.6±0.5 10-24cm3
Surface Tension: 67.7±5.0 dyne/cm
Molar Volume: 387.6±5.0 cm3

Click to predict properties on the Chemicalize site


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