ChemSpider 2D Image | Methyl (2xi,3alpha,4alpha,5xi)-4-acetoxy-15-[(12S,13R,14R)-16-ethyl-12-(methoxycarbonyl)-1,10-diazatetracyclo[12.3.1.0~3,11~.0~4,9~]octadeca-3,5,8,10,15-pentaen-13-yl]-3-hydroxy-16-methoxy-1-methyl-6, 7-didehydroaspidospermidine-3-carboxylate | C45H54N4O8

Methyl (2ξ,3α,4α,5ξ)-4-acetoxy-15-[(12S,13R,14R)-16-ethyl-12-(methoxycarbonyl)-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3,5,8,10,15-pentaen-13-yl]-3-hydroxy-16-methoxy-1-methyl-6, 7-didehydroaspidospermidine-3-carboxylate

  • Molecular FormulaC45H54N4O8
  • Average mass778.932 Da
  • Monoisotopic mass778.394165 Da
  • ChemSpider ID111318720

  • defined stereocentres - 7 of 9 defined stereocentres

More details:

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

(2ξ,3α,4α,5ξ)-4-Acétoxy-15-[(12S,13R,14R)-16-éthyl-12-(méthoxycarbonyl)-1,10-diazatétracyclo[12.3.1.03,11.04,9]octadéca-3,5,8,10,15-pentaén-13-yl]-3-hydroxy-16-méthoxy-1-méthyl-6,7-didéh ydroaspidospermidine-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
Aspidospermidine-3-carboxylic acid, 4-(acetyloxy)-6,7-didehydro-15-[(6R,7R,8S)-4-ethyl-1,3,6,7,8,11-hexahydro-8-(methoxycarbonyl)-2,6-methano-2H-azecino[4,3-b]indol-7-yl]-3-hydroxy-16-methoxy-1-methyl ;-, methyl ester, (2ξ,3α,4α,5ξ)- [ACD/Index Name]
Methyl (2ξ,3α,4α,5ξ)-4-acetoxy-15-[(12S,13R,14R)-16-ethyl-12-(methoxycarbonyl)-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3,5,8,10,15-pentaen-13-yl]-3-hydroxy-16-methoxy-1-methyl-6, 
7-didehydroaspidospermidine-3-carboxylate [ACD/IUPAC Name]
Methyl-(2ξ,3α,4α,5ξ)-4-acetoxy-15-[(12S,13R,14R)-16-ethyl-12-(methoxycarbonyl)-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3,5,8,10,15-pentaen-13-yl]-3-hydroxy-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, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.678
Molar Refractivity: 211.2±0.5 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 11.30
ACD/KOC (pH 5.5): 52.32
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 499.83
ACD/KOC (pH 7.4): 2314.92
Polar Surface Area: 130 Å2
Polarizability: 83.7±0.5 10-24cm3
Surface Tension: 53.0±7.0 dyne/cm
Molar Volume: 560.3±7.0 cm3

Click to predict properties on the Chemicalize site


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