ChemSpider 2D Image | N-[(6S,9R,12R,15S)-6-Benzyl-12-isopropyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclooctadecan-15-yl]isonicotinamide | C31H41N7O6

N-[(6S,9R,12R,15S)-6-Benzyl-12-isopropyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclooctadecan-15-yl]isonicotinamide

  • Molecular FormulaC31H41N7O6
  • Average mass607.701 Da
  • Monoisotopic mass607.311829 Da
  • ChemSpider ID71343947

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

4-Pyridinecarboxamide, N-[(6S,9R,12R,15S)-4,9-dimethyl-12-(1-methylethyl)-2,5,8,11,14-pentaoxo-6-(phenylmethyl)-1,4,7,10,13-pentaazacyclooctadec-15-yl]- [ACD/Index Name]
N-[(6S,9R,12R,15S)-6-Benzyl-12-isopropyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclooctadecan-15-yl]isonicotinamid [German] [ACD/IUPAC Name]
N-[(6S,9R,12R,15S)-6-Benzyl-12-isopropyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclooctadecan-15-yl]isonicotinamide [ACD/IUPAC Name]
N-[(6S,9R,12R,15S)-6-Benzyl-12-isopropyl-4,9-diméthyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclooctadécan-15-yl]isonicotinamide [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1047.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 153.6±3.0 kJ/mol
Flash Point: 587.4±34.3 °C
Index of Refraction: 1.598
Molar Refractivity: 162.6±0.4 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: -1.80
ACD/LogD (pH 5.5): -0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 23.01
ACD/LogD (pH 7.4): -0.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 23.23
Polar Surface Area: 179 Å2
Polarizability: 64.4±0.5 10-24cm3
Surface Tension: 61.4±5.0 dyne/cm
Molar Volume: 476.4±5.0 cm3

Click to predict properties on the Chemicalize site


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