ChemSpider 2D Image | batzelladine C | C27H48N6O2

batzelladine C

  • Molecular FormulaC27H48N6O2
  • Average mass488.709 Da
  • Monoisotopic mass488.383881 Da
  • ChemSpider ID27025945

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(4R,7S,8aR)-7-Heptyl-4-pentyl-2,4,5,7,8,8a-hexahydro-1H-5,6,8b-triazaacénaphtylène-3-carboxylate de 4-carbamimidamidobutyle [French] [ACD/IUPAC Name]
1H-5,6,8b-Triazaacenaphthylene-3-carboxylic acid, 7-heptyl-2,4,6,7,8,8a-hexahydro-4-pentyl-, 4-[(aminoiminomethyl)amino]butyl ester, (4R,7S,8aR)- [ACD/Index Name]
4-Carbamimidamidobutyl (4R,7S,8aR)-7-heptyl-4-pentyl-2,4,5,7,8,8a-hexahydro-1H-5,6,8b-triazaacenaphthylene-3-carboxylate [ACD/IUPAC Name]
4-Carbamimidamidobutyl-(4R,7S,8aR)-7-heptyl-4-pentyl-2,4,5,7,8,8a-hexahydro-1H-5,6,8b-triazaacenaphthylen-3-carboxylat [German] [ACD/IUPAC Name]
batzelladine C

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

Density: 1.2±0.1 g/cm3
Boiling Point: 604.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.9±3.0 kJ/mol
Flash Point: 319.3±34.3 °C
Index of Refraction: 1.604
Molar Refractivity: 138.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 2
ACD/LogP: 5.05
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 12.66
ACD/KOC (pH 5.5): 30.07
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 12.68
ACD/KOC (pH 7.4): 30.11
Polar Surface Area: 116 Å2
Polarizability: 54.8±0.5 10-24cm3
Surface Tension: 46.7±7.0 dyne/cm
Molar Volume: 401.7±7.0 cm3

Click to predict properties on the Chemicalize site


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