ChemSpider 2D Image | Dimethyl (2beta,3beta,4beta,12beta)-15-[(13R,15R,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]-1-formyl-3-hydroxy-16-met hoxy-6,7-didehydroaspidospermidine-3,4-dicarboxylate | C46H56N4O10

Dimethyl (2β,3β,4β,12β)-15-[(13R,15R,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]-1-formyl-3-hydroxy-16-met hoxy-6,7-didehydroaspidospermidine-3,4-dicarboxylate

  • Molecular FormulaC46H56N4O10
  • Average mass824.958 Da
  • Monoisotopic mass824.399658 Da
  • ChemSpider ID5037102

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(2β,3β,4β,12β)-15-[(13R,15R,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]-1-formyl-3-hydroxy-16-méthoxy-6,7-
 didéhydroaspidospermidine-3,4-dicarboxylate de diméthyle [French] [ACD/IUPAC Name]
Aspidospermidine-3,4-dicarboxylic acid, 6,7-didehydro-15-[(5S,7R,9R)-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]-1-formyl-3-hydrox ;y-16-methoxy-, dimethyl ester, (2β,3β,4β,12β)- [ACD/Index Name]
Dimethyl (2β,3β,4β,12β)-15-[(13R,15R,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]-1-formyl-3-hydroxy-16-met hoxy-6,7-didehydroaspidospermidine-3,4-dicarboxylate [ACD/IUPAC Name]
Dimethyl-(2β,3β,4β,12β)-15-[(13R,15R,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]-1-formyl-3-hydroxy-16-met hoxy-6,7-didehydroaspidospermidin-3,4-dicarboxylat [German] [ACD/IUPAC Name]

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

NCGC00025084-01 [DBID]
Tocris-1257 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.677
Molar Refractivity: 221.1±0.4 cm3
#H bond acceptors: 14
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.88
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 77.01
ACD/KOC (pH 7.4): 543.90
Polar Surface Area: 171 Å2
Polarizability: 87.6±0.5 10-24cm3
Surface Tension: 74.1±5.0 dyne/cm
Molar Volume: 586.9±5.0 cm3

Click to predict properties on the Chemicalize site


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