ChemSpider 2D Image | 7-[(2aS,4R)-8-({4-[(Diaminomethylene)amino]butoxy}carbonyl)-7-methyl-2,2a,3,4,5,7-hexahydro-1H-5,6,8b-triazaacenaphthylen-4-yl]heptyl (7R,8aS)-7-heptyl-4-methyl-2,4,6,7,8,8a-hexahydro-1H-5,6,8b-triaza acenaphthylene-3-carboxylate | C41H67N9O4

7-[(2aS,4R)-8-({4-[(Diaminomethylene)amino]butoxy}carbonyl)-7-methyl-2,2a,3,4,5,7-hexahydro-1H-5,6,8b-triazaacenaphthylen-4-yl]heptyl (7R,8aS)-7-heptyl-4-methyl-2,4,6,7,8,8a-hexahydro-1H-5,6,8b-triaza acenaphthylene-3-carboxylate

  • Molecular FormulaC41H67N9O4
  • Average mass750.029 Da
  • Monoisotopic mass749.531616 Da
  • ChemSpider ID9695342

  • defined stereocentres - 4 of 6 defined stereocentres

More details:

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

(7R,8aS)-7-Heptyl-4-méthyl-2,4,6,7,8,8a-hexahydro-1H-5,6,8b-triazaacénaphtylène-3-carboxylate de 7-[(2aS,4R)-8-({4-[(diaminométhylène)amino]butoxy}carbonyl)-7-méthyl-2,2a,3,4,5,7-hexahydro-1H-5,6,8b-t riazaacénaphtylén-4-yl]heptyle [French] [ACD/IUPAC Name]
1H-5,6,8b-Triazaacenaphthylene-3-carboxylic acid, 7-heptyl-2,4,6,7,8,8a-hexahydro-4-methyl-, 7-[(2aS,4R)-8-[[4-[(diaminomethylene)amino]butoxy]carbonyl]-2,2a,3,4,5,7-hexahydro-7-methyl-1H-5,6,8b-triaz aacenaphthylen-4-yl]heptyl ester, (7R,8aS)- [ACD/Index Name]
7-[(2aS,4R)-8-({4-[(Diaminomethylen)amino]butoxy}carbonyl)-7-methyl-2,2a,3,4,5,7-hexahydro-1H-5,6,8b-triazaacenaphthylen-4-yl]heptyl-(7R,8aS)-7-heptyl-4-methyl-2,4,6,7,8,8a-hexahydro-1H-5,6,8b-triazaa cenaphthylen-3-carboxylat [German] [ACD/IUPAC Name]
7-[(2aS,4R)-8-({4-[(Diaminomethylene)amino]butoxy}carbonyl)-7-methyl-2,2a,3,4,5,7-hexahydro-1H-5,6,8b-triazaacenaphthylen-4-yl]heptyl (7R,8aS)-7-heptyl-4-methyl-2,4,6,7,8,8a-hexahydro-1H-5,6,8b-triaza acenaphthylene-3-carboxylate [ACD/IUPAC Name]
1H-5,6,8b-triazaacenaphthylene-3-carboxylic acid, 7-heptyl-2,4,6,7,8,8a-hexahydro-4-methyl-, 7-[(2aS,4R)-8-[[4-[(aminoiminomethyl)amino]butoxy]carbonyl]-2,2a,3,4,5,7-hexahydro-7-methyl-1H-5,6,8b-triazaacenaphthylen-4-yl]heptyl ester, (7R,8aS)-
7-{(2aS,4R)-8-[(4-carbamimidamidobutoxy)carbonyl]-7-methyl-2,2a,3,4,5,7-hexahydro-1H-5,6,8b-triazaacenaphthylen-4-yl}heptyl (7R,8aS)-7-heptyl-4-methyl-2,4,6,7,8,8a-hexahydro-1H-5,6,8b-triazaacenaphthylene-3-carboxylate
batzelladine J

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 828.0±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 120.3±3.0 kJ/mol
Flash Point: 454.6±37.1 °C
Index of Refraction: 1.657
Molar Refractivity: 207.2±0.5 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 4
ACD/LogP: 5.95
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 2.88
ACD/KOC (pH 5.5): 5.42
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 2.89
ACD/KOC (pH 7.4): 5.44
Polar Surface Area: 172 Å2
Polarizability: 82.1±0.5 10-24cm3
Surface Tension: 52.6±7.0 dyne/cm
Molar Volume: 563.2±7.0 cm3

Click to predict properties on the Chemicalize site


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