ChemSpider 2D Image | Methyl (2beta,3beta,4beta,5alpha,12beta,19alpha)-4-acetoxy-3-hydroxy-15-[(1R,3S,18S)-18-hydroxy-3-(methoxycarbonyl)-18-methyl-5,16-diazatetracyclo[14.3.1.0~4,12~.0~6,11~]icosa-4(12),6,8,10-tetraen-3-y
l]-16-methoxy-1-methyl-6,7-didehydroaspidospermidine-3-carboxylate | C46H58N4O9

Methyl (2β,3β,4β,5α,12β,19α)-4-acetoxy-3-hydroxy-15-[(1R,3S,18S)-18-hydroxy-3-(methoxycarbonyl)-18-methyl-5,16-diazatetracyclo[14.3.1.04,12.06,11]icosa-4(12),6,8,10-tetraen-3-y l]-16-methoxy-1-methyl-6,7-didehydroaspidospermidine-3-carboxylate

  • Molecular FormulaC46H58N4O9
  • Average mass810.974 Da
  • Monoisotopic mass810.420349 Da
  • ChemSpider ID9942664
  • 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)-4-Acétoxy-3-hydroxy-15-[(1R,3S,18S)-18-hydroxy-3-(méthoxycarbonyl)-18-méthyl-5,16-diazatétracyclo[14.3.1.04,12.06,11]icosa-4(12),6,8,10-tétraén-3-yl]-16-m éthoxy-1-méthyl-6,7-didéhydroaspidospermidine-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
Aspidospermidine-3-carboxylic acid, 4-(acetyloxy)-15-[(6S,8R,10S)-1,2,3,5,6,7,8,9,10,11-decahydro-6-hydroxy-10-(methoxycarbonyl)-6-methyl-4,8-methano-4H-azacyclododecino[6,5-b]indol-10-yl]-6,7-didehyd ;ro-3-hydroxy-16-methoxy-1-methyl-, methyl ester, (2β,3β,4β,5α,12β,19α)- [ACD/Index Name]
Methyl (2β,3β,4β,5α,12β,19α)-4-acetoxy-3-hydroxy-15-[(1R,3S,18S)-18-hydroxy-3-(methoxycarbonyl)-18-methyl-5,16-diazatetracyclo[14.3.1.04,12.06,11]icosa-4(12),6,8,10-tetraen-3-y 
l]-16-methoxy-1-methyl-6,7-didehydroaspidospermidine-3-carboxylate [ACD/IUPAC Name]
Methyl-(2β,3β,4β,5α,12β,19α)-4-acetoxy-3-hydroxy-15-[(1R,3S,18S)-18-hydroxy-3-(methoxycarbonyl)-18-methyl-5,16-diazatetracyclo[14.3.1.04,12.06,11]icosa-4(12),6,8,10-tetraen-3-y 
l]-16-methoxy-1-methyl-6,7-didehydroaspidospermidin-3-carboxylat [German] [ACD/IUPAC Name]

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: 9
#Rule of 5 Violations: 2
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 1.26
ACD/BCF (pH 5.5): 1.28
ACD/KOC (pH 5.5): 7.60
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 121.69
ACD/KOC (pH 7.4): 722.90
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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