ChemSpider 2D Image | (2S,5S,8S,14S,E)-5-Benzyl-2-(cyclohexylmethyl)-8-(4-nitrobenzyl)-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentaazacyclononadec-17-ene-14-carboxamide | C36H45N7O8

(2S,5S,8S,14S,E)-5-Benzyl-2-(cyclohexylmethyl)-8-(4-nitrobenzyl)-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentaazacyclononadec-17-ene-14-carboxamide

  • Molecular FormulaC36H45N7O8
  • Average mass703.785 Da
  • Monoisotopic mass703.332947 Da
  • ChemSpider ID26567167

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2S,5S,8S,14S,17E)-5-Benzyl-2-(cyclohexylmethyl)-8-(4-nitrobenzyl)-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentaazacyclononadec-17-en-14-carboxamid [German] [ACD/IUPAC Name]
(2S,5S,8S,14S,17E)-5-Benzyl-2-(cyclohexylmethyl)-8-(4-nitrobenzyl)-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentaazacyclononadec-17-ene-14-carboxamide [ACD/IUPAC Name]
(2S,5S,8S,14S,17E)-5-Benzyl-2-(cyclohexylméthyl)-8-(4-nitrobenzyl)-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentaazacyclononadéc-17-ène-14-carboxamide [French] [ACD/IUPAC Name]
(2S,5S,8S,14S,E)-5-Benzyl-2-(cyclohexylmethyl)-8-(4-nitrobenzyl)-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentaazacyclononadec-17-ene-14-carboxamide
1,4,7,10,15-Pentaazacyclononadec-17-ene-14-carboxamide, 2-(cyclohexylmethyl)-8-[(4-nitrophenyl)methyl]-3,6,9,16,19-pentaoxo-5-(phenylmethyl)-, (2S,5S,8S,14S,17E)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1144.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 169.3±3.0 kJ/mol
Flash Point: 645.7±34.3 °C
Index of Refraction: 1.551
Molar Refractivity: 184.9±0.3 cm3
#H bond acceptors: 15
#H bond donors: 7
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 0.37
ACD/LogD (pH 5.5): 0.77
ACD/BCF (pH 5.5): 2.25
ACD/KOC (pH 5.5): 62.23
ACD/LogD (pH 7.4): 0.77
ACD/BCF (pH 7.4): 2.25
ACD/KOC (pH 7.4): 62.23
Polar Surface Area: 234 Å2
Polarizability: 73.3±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 579.9±3.0 cm3

Click to predict properties on the Chemicalize site


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