ChemSpider 2D Image | Methyl (2alpha,9beta,20S)-9,20-dihydroxy-10,16-didehydro-9,10-dihydroibogamine-18-carboxylate | C21H26N2O4

Methyl (2α,9β,20S)-9,20-dihydroxy-10,16-didehydro-9,10-dihydroibogamine-18-carboxylate

  • Molecular FormulaC21H26N2O4
  • Average mass370.442 Da
  • Monoisotopic mass370.189270 Da
  • ChemSpider ID23327443

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2α,9β,20S)-9,20-Dihydroxy-10,16-didéhydro-9,10-dihydroibogamine-18-carboxylate de méthyle [French] [ACD/IUPAC Name]
Ibogamine-18-carboxylic acid, 10,16-didehydro-9,10-dihydro-9,20-dihydroxy-, methyl ester, (2α,9β,20S)- [ACD/Index Name]
Methyl (2α,9β,20S)-9,20-dihydroxy-10,16-didehydro-9,10-dihydroibogamine-18-carboxylate [ACD/IUPAC Name]
Methyl-(2α,9β,20S)-9,20-dihydroxy-10,16-didehydro-9,10-dihydroibogamin-18-carboxylat [German] [ACD/IUPAC Name]
Heyneanine hydroxyindolenine
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL519744/

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

Density: 1.5±0.1 g/cm3
Boiling Point: 524.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 84.1±3.0 kJ/mol
Flash Point: 271.1±30.1 °C
Index of Refraction: 1.712
Molar Refractivity: 98.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.86
ACD/LogD (pH 5.5): 0.51
ACD/BCF (pH 5.5): 1.09
ACD/KOC (pH 5.5): 26.54
ACD/LogD (pH 7.4): 1.01
ACD/BCF (pH 7.4): 3.45
ACD/KOC (pH 7.4): 83.80
Polar Surface Area: 82 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 59.3±7.0 dyne/cm
Molar Volume: 250.8±7.0 cm3

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