ChemSpider 2D Image | Methyl (2beta,3beta,4beta,5alpha,12beta,19alpha)-4-acetoxy-15-[(5R,7S)-3-formyl-7-(methoxycarbonyl)-5-(2-oxobutyl)-1,2,3,4,5,6,7,8-octahydroazonino[5,4-b]indol-7-yl]-3-hydroxy-16-methoxy-1-methyl-6,7-
didehydroaspidospermidine-3-carboxylate | C46H56N4O10

Methyl (2β,3β,4β,5α,12β,19α)-4-acetoxy-15-[(5R,7S)-3-formyl-7-(methoxycarbonyl)-5-(2-oxobutyl)-1,2,3,4,5,6,7,8-octahydroazonino[5,4-b]indol-7-yl]-3-hydroxy-16-methoxy-1-methyl-6,7- didehydroaspidospermidine-3-carboxylate

  • Molecular FormulaC46H56N4O10
  • Average mass824.958 Da
  • Monoisotopic mass824.399658 Da
  • ChemSpider ID23230891
  • 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-[(5R,7S)-3-formyl-7-(méthoxycarbonyl)-5-(2-oxobutyl)-1,2,3,4,5,6,7,8-octahydroazonino[5,4-b]indol-7-yl]-3-hydroxy-16-méthoxy-1-méthyl-6,7-didéhyd roaspidospermidine-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
Aspidospermidine-3-carboxylic acid, 4-(acetyloxy)-6,7-didehydro-15-[(5R,7S)-3-formyl-1,2,3,4,5,6,7,8-octahydro-7-(methoxycarbonyl)-5-(2-oxobutyl)azonino[5,4-b]indol-7-yl]-3-hydroxy-16-methoxy-1-methyl ;-, methyl ester, (2β,3β,4β,5α,12β,19α)- [ACD/Index Name]
aspidospermidine-3-carboxylic acid, 4-(acetyloxy)-6,7-didehydro-15-[(5R,7S)-3-formyl-1,2,3,4,5,6,7,8-octahydro-7-(methoxycarbonyl)-5-(2-oxobutyl)azonino[5,4-b]indol-7-yl]-3-hydroxy-16-methoxy-1-methyl-, methyl ester, (2β,3β,4β,5α,12β,19α)-
methyl (2β,3β,4β,5α,12β,19α)-4-(acetyloxy)-15-[(5R,7S)-3-formyl-7-(methoxycarbonyl)-5-(2-oxobutyl)-1,2,3,4,5,6,7,8-octahydroazonino[5,4-b]indol-7-yl]-3-hydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidine-3-carboxylate
Methyl (2β,3β,4β,5α,12β,19α)-4-acetoxy-15-[(5R,7S)-3-formyl-7-(methoxycarbonyl)-5-(2-oxobutyl)-1,2,3,4,5,6,7,8-octahydroazonino[5,4-b]indol-7-yl]-3-hydroxy-16-methoxy-1-methyl-6,7- didehydroaspidospermidine-3-carboxylate [ACD/IUPAC Name]
Methyl-(2β,3β,4β,5α,12β,19α)-4-acetoxy-15-[(5R,7S)-3-formyl-7-(methoxycarbonyl)-5-(2-oxobutyl)-1,2,3,4,5,6,7,8-octahydroazonino[5,4-b]indol-7-yl]-3-hydroxy-16-methoxy-1-methyl-6,7- didehydroaspidospermidin-3-carboxylat [German] [ACD/IUPAC Name]
12-ethyl-4-[3-formyl-7-methyloxycarbonyl-5-(2-oxobutyl)-1,2,3,4,5,6,7,8-octahydroazonino[5,4-b]indol-7-yl]-5-methoxy-8-methyl- 10-hydroxy-10-methyloxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-11-yl acetate(Catharinine)

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

Density: 1.4±0.1 g/cm3
Boiling Point: 903.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 137.6±3.0 kJ/mol
Flash Point: 500.4±34.3 °C
Index of Refraction: 1.654
Molar Refractivity: 221.7±0.4 cm3
#H bond acceptors: 14
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 108.23
ACD/KOC (pH 5.5): 822.53
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 208.87
ACD/KOC (pH 7.4): 1587.44
Polar Surface Area: 168 Å2
Polarizability: 87.9±0.5 10-24cm3
Surface Tension: 69.0±5.0 dyne/cm
Molar Volume: 604.8±5.0 cm3

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