ChemSpider 2D Image | 9-[(2aS,4R,7S,8aR)-7-Methyl-2,2a,3,4,5,7,8,8a-octahydro-1H-5,6,8b-triazaacenaphthylen-4-yl]-2-nonanyl (2aS,3S,4R,8aS)-4-methyl-7-oxo-2,2a,3,4,6,7,8,8a-octahydro-1H-5,6,8b-triazaacenaphthylene-3-carbox ylate | C30H48N6O3

9-[(2aS,4R,7S,8aR)-7-Methyl-2,2a,3,4,5,7,8,8a-octahydro-1H-5,6,8b-triazaacenaphthylen-4-yl]-2-nonanyl (2aS,3S,4R,8aS)-4-methyl-7-oxo-2,2a,3,4,6,7,8,8a-octahydro-1H-5,6,8b-triazaacenaphthylene-3-carbox ylate

  • Molecular FormulaC30H48N6O3
  • Average mass540.740 Da
  • Monoisotopic mass540.378784 Da
  • ChemSpider ID35516970

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(2aS,3S,4R,8aS)-4-Méthyl-7-oxo-2,2a,3,4,6,7,8,8a-octahydro-1H-5,6,8b-triazaacénaphtylène-3-carboxylate de 9-[(2aS,4R,7S,8aR)-7-méthyl-2,2a,3,4,5,7,8,8a-octahydro-1H-5,6,8b-triazaacénaphtylén-4-yl]-2-n onanyle [French] [ACD/IUPAC Name]
1H-5,6,8b-Triazaacenaphthylene-3-carboxylic acid, 2,2a,3,4,6,7,8,8a-octahydro-4-methyl-7-oxo-, 1-methyl-8-[(2aS,4R,7S,8aR)-2,2a,3,4,5,7,8,8a-octahydro-7-methyl-1H-5,6,8b-triazaacenaphthylen-4-yl]octyl ester, (2aS,3S,4R,8aS)- [ACD/Index Name]
9-[(2aS,4R,7S,8aR)-7-Methyl-2,2a,3,4,5,7,8,8a-octahydro-1H-5,6,8b-triazaacenaphthylen-4-yl]-2-nonanyl (2aS,3S,4R,8aS)-4-methyl-7-oxo-2,2a,3,4,6,7,8,8a-octahydro-1H-5,6,8b-triazaacenaphthylene-3-carbox ylate [ACD/IUPAC Name]
9-[(2aS,4R,7S,8aR)-7-Methyl-2,2a,3,4,5,7,8,8a-octahydro-1H-5,6,8b-triazaacenaphthylen-4-yl]-2-nonanyl-(2aS,3S,4R,8aS)-4-methyl-7-oxo-2,2a,3,4,6,7,8,8a-octahydro-1H-5,6,8b-triazaacenaphthylen-3-carboxy lat [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: 1.702
Molar Refractivity: 148.2±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 1.82
ACD/LogD (pH 5.5): 0.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.45
ACD/LogD (pH 7.4): 0.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.14
Polar Surface Area: 99 Å2
Polarizability: 58.7±0.5 10-24cm3
Surface Tension: 54.4±7.0 dyne/cm
Molar Volume: 382.6±7.0 cm3

Click to predict properties on the Chemicalize site


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