ChemSpider 2D Image | Methyl (2beta,3alpha,5alpha,12beta,19alpha)-15-[(13S,15S,17S)-17-ethyl-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0~4,12~.0~5,10~]nonadeca-4(12),5,7,9-tetraen-13-yl]-16-methoxy-1-methyl-6,7-dide hydroaspidospermidine-3-carboxylate | C44H56N4O5

Methyl (2β,3α,5α,12β,19α)-15-[(13S,15S,17S)-17-ethyl-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-16-methoxy-1-methyl-6,7-dide hydroaspidospermidine-3-carboxylate

  • Molecular FormulaC44H56N4O5
  • Average mass720.939 Da
  • Monoisotopic mass720.425049 Da
  • ChemSpider ID8827820

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2β,3α,5α,12β,19α)-15-[(13S,15S,17S)-17-Éthyl-13-(méthoxycarbonyl)-1,11-diazatétracyclo[13.3.1.04,12.05,10]nonadéca-4(12),5,7,9-tétraén-13-yl]-16-méthoxy-1-méthyl-6,7-didéhydroas ; pidospermidine-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
Aspidospermidine-3-carboxylic acid, 6,7-didehydro-15-[(5S,7S,9S)-5-ethyl-1,4,5,6,7,8,9,10-octahydro-9-(methoxycarbonyl)-2H-3,7-methanoazacycloundecino[5,4-b]indol-9-yl]-16-methoxy-1-methyl-, methyl es ;ter, (2β,3α,5α,12β,19α)- [ACD/Index Name]
Methyl (2β,3α,5α,12β,19α)-15-[(13S,15S,17S)-17-ethyl-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-16-methoxy-1-methyl-6,7-dide ;hydroaspidospermidine-3-carboxylate [ACD/IUPAC Name]
Methyl-(2β,3α,5α,12β,19α)-15-[(13S,15S,17S)-17-ethyl-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-16-methoxy-1-methyl-6,7-dide ;hydroaspidospermidin-3-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.657
Molar Refractivity: 206.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 6.91
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 3.87
ACD/KOC (pH 5.5): 7.18
ACD/LogD (pH 7.4): 4.84
ACD/BCF (pH 7.4): 1324.16
ACD/KOC (pH 7.4): 2457.23
Polar Surface Area: 87 Å2
Polarizability: 81.9±0.5 10-24cm3
Surface Tension: 62.6±5.0 dyne/cm
Molar Volume: 561.1±5.0 cm3

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