ChemSpider 2D Image | Alstilobanine A | C19H24N2O4

Alstilobanine A

  • Molecular FormulaC19H24N2O4
  • Average mass344.405 Da
  • Monoisotopic mass344.173615 Da
  • ChemSpider ID23329881

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(4aR,5S,11R,11aR)-11a-Hydroxy-5-(hydroxyméthyl)-11-méthyl-2,3,4,4a,5,6,11,11a-octahydro-1H-pyrido[4,3-b]carbazole-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
1H-Pyrido[4,3-b]carbazole-5-carboxylic acid, 2,3,4,4a,5,6,11,11a-octahydro-11a-hydroxy-5-(hydroxymethyl)-11-methyl-, methyl ester, (4aR,5S,11R,11aR)- [ACD/Index Name]
Alstilobanine A
Methyl (4aR,5S,11R,11aR)-11a-hydroxy-5-(hydroxymethyl)-11-methyl-2,3,4,4a,5,6,11,11a-octahydro-1H-pyrido[4,3-b]carbazole-5-carboxylate [ACD/IUPAC Name]
Methyl-(4aR,5S,11R,11aR)-11a-hydroxy-5-(hydroxymethyl)-11-methyl-2,3,4,4a,5,6,11,11a-octahydro-1H-pyrido[4,3-b]carbazol-5-carboxylat [German] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL457054/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 575.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.6±3.0 kJ/mol
Flash Point: 301.6±30.1 °C
Index of Refraction: 1.632
Molar Refractivity: 93.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.14
ACD/LogD (pH 5.5): -0.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.63
Polar Surface Area: 95 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 58.1±3.0 dyne/cm
Molar Volume: 263.1±3.0 cm3

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