ChemSpider 2D Image | Dimethyl (2beta,3beta,4beta,5alpha,12beta,19alpha)-15-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0~4,12~.0~5,10~]nonadeca-4(12),5,7,9-tetraen-13-yl]-3-hydroxy-
16-methoxy-1-methyl-6,7-didehydroaspidospermidine-3,4-dicarboxylate | C46H58N4O9

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

  • Molecular FormulaC46H58N4O9
  • Average mass810.974 Da
  • Monoisotopic mass810.420349 Da
  • ChemSpider ID5042536
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(2β,3β,4β,5α,12β,19α)-15-[(13S,15S,17S)-17-Éthyl-17-hydroxy-13-(méthoxycarbonyl)-1,11-diazatétracyclo[13.3.1.04,12.05,10]nonadéca-4(12),5,7,9-tétraén-13-yl]-3-hydroxy-16-méthox
 y-1-méthyl-6,7-didéhydroaspidospermidine-3,4-dicarboxylate de diméthyle [French] [ACD/IUPAC Name]
Aspidospermidine-3,4-dicarboxylic acid, 6,7-didehydro-15-[(5S,7S,9S)-5-ethyl-1,4,5,6,7,8,9,10-octahydro-5-hydroxy-9-(methoxycarbonyl)-2H-3,7-methanoazacycloundecino[5,4-b]indol-9-yl]-3-hydroxy-16-meth ;oxy-1-methyl-, dimethyl ester, (2β,3β,4β,5α,12β,19α)- [ACD/Index Name]
Dimethyl (2β,3β,4β,5α,12β,19α)-15-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-3-hydroxy- 16-methoxy-1-methyl-6,7-didehydroaspidospermidine-3,4-dicarboxylate [ACD/IUPAC Name]
Dimethyl-(2β,3β,4β,5α,12β,19α)-15-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-3-hydroxy- 16-methoxy-1-methyl-6,7-didehydroaspidospermidin-3,4-dicarboxylat [German] [ACD/IUPAC Name]

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

Bio1_000366 [DBID]
Bio1_000855 [DBID]
Bio1_001344 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.671
Molar Refractivity: 220.7±0.4 cm3
#H bond acceptors: 13
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 4.94
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 3.96
ACD/KOC (pH 5.5): 17.85
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 432.21
ACD/KOC (pH 7.4): 1946.85
Polar Surface Area: 154 Å2
Polarizability: 87.5±0.5 10-24cm3
Surface Tension: 71.0±5.0 dyne/cm
Molar Volume: 590.0±5.0 cm3

Click to predict properties on the Chemicalize site






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