ChemSpider 2D Image | Methyl (2beta,3beta,4beta,5alpha,12beta,19alpha)-4-acetoxy-15-[(13S,15R)-17-ethyl-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0~4,12~.0~5,10~]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-3-hydroxy-16-m ethoxy-6,7-didehydroaspidospermidine-3-carboxylate | C45H54N4O8

Methyl (2β,3β,4β,5α,12β,19α)-4-acetoxy-15-[(13S,15R)-17-ethyl-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-3-hydroxy-16-m ethoxy-6,7-didehydroaspidospermidine-3-carboxylate

  • Molecular FormulaC45H54N4O8
  • Average mass778.932 Da
  • Monoisotopic mass778.394165 Da
  • ChemSpider ID9910097

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2β,3β,4β,5α,12β,19α)-4-Acétoxy-15-[(13S,15R)-17-éthyl-13-(méthoxycarbonyl)-1,11-diazatétracyclo[13.3.1.04,12.05,10]nonadéca-4(12),5,7,9,16-pentaén-13-yl]-3-hydroxy-16-méthoxy- 6,7-didéhydroaspidospermidine-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
Aspidospermidine-3-carboxylic acid, 4-(acetyloxy)-6,7-didehydro-15-[(7R,9S)-5-ethyl-1,4,7,8,9,10-hexahydro-9-(methoxycarbonyl)-2H-3,7-methanoazacycloundecino[5,4-b]indol-9-yl]-3-hydroxy-16-methoxy-, m ;ethyl ester, (2β,3β,4β,5α,12β,19α)- [ACD/Index Name]
Methyl (2β,3β,4β,5α,12β,19α)-4-acetoxy-15-[(13S,15R)-17-ethyl-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-3-hydroxy-16-m
 ethoxy-6,7-didehydroaspidospermidine-3-carboxylate [ACD/IUPAC Name]
Methyl-(2β,3β,4β,5α,12β,19α)-4-acetoxy-15-[(13S,15R)-17-ethyl-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-3-hydroxy-16-m
 ethoxy-6,7-didehydroaspidospermidin-3-carboxylat [German] [ACD/IUPAC Name]

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: 1.673
Molar Refractivity: 214.0±0.4 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 4.58
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 15.76
ACD/KOC (pH 5.5): 56.54
ACD/LogD (pH 7.4): 4.62
ACD/BCF (pH 7.4): 1670.26
ACD/KOC (pH 7.4): 5991.59
Polar Surface Area: 143 Å2
Polarizability: 84.8±0.5 10-24cm3
Surface Tension: 68.9±5.0 dyne/cm
Molar Volume: 570.9±5.0 cm3

Click to predict properties on the Chemicalize site


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