ChemSpider 2D Image | (5alpha,12beta,19alpha)-16-Hydroxy-3-(methoxycarbonyl)-2,3,6,7-tetradehydroaspidospermidin-9-ium | C21H25N2O3

(5α,12β,19α)-16-Hydroxy-3-(methoxycarbonyl)-2,3,6,7-tetradehydroaspidospermidin-9-ium

  • Molecular FormulaC21H25N2O3
  • Average mass353.434 Da
  • Monoisotopic mass353.185974 Da
  • ChemSpider ID26331090

  • Charge - Charge

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(5α,12β,19α)-16-Hydroxy-3-(methoxycarbonyl)-2,3,6,7-tetradehydroaspidospermidin-9-ium [German] [ACD/IUPAC Name]
(5α,12β,19α)-16-Hydroxy-3-(methoxycarbonyl)-2,3,6,7-tetradehydroaspidospermidin-9-ium [ACD/IUPAC Name]
(5α,12β,19α)-16-Hydroxy-3-(méthoxycarbonyl)-2,3,6,7-tétradéhydroaspidospermidin-9-ium [French] [ACD/IUPAC Name]
Aspidospermidine-3-carboxylic acid, 2,3,6,7-tetradehydro-16-hydroxy-, methyl ester, conjugate monoacid, (5α,12β,19α)- [ACD/Index Name]
(5α,9β,12β,19α)-16-hydroxy-3-(methoxycarbonyl)-2,3,6,7-tetradehydroaspidospermidin-9-ium
16-hydroxytabersonine
16-hydroxytabersoninium
16-hydroxytabersoninium cation
16-hydroxytabersoninium(1+)
  • Miscellaneous

    • Chemical Class:

      The indole alkaloid cation that is the conjugate acid of 16-hydroxytabersonine, arising from protonation of the tertiary amino function; major species at pH 7.3. ChEBI CHEBI:58239

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

Density:
Boiling Point: 532.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 275.6±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 1.29
ACD/KOC (pH 5.5): 11.89
ACD/LogD (pH 7.4): 2.65
ACD/BCF (pH 7.4): 50.90
ACD/KOC (pH 7.4): 468.69
Polar Surface Area: 63 Å2
Polarizability:
Surface Tension:
Molar Volume:

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