ChemSpider 2D Image | (3R,6S,12E)-3-(4-Benzoylbenzyl)-6-(cyclohexylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentaazacycloicos-12-ene-16-carboxamide | C37H46N6O7

(3R,6S,12E)-3-(4-Benzoylbenzyl)-6-(cyclohexylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentaazacycloicos-12-ene-16-carboxamide

  • Molecular FormulaC37H46N6O7
  • Average mass686.797 Da
  • Monoisotopic mass686.342773 Da
  • ChemSpider ID76799199

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(3R,6S,12E)-3-(4-Benzoylbenzyl)-6-(cyclohexylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentaazacycloicos-12-en-16-carboxamid [German] [ACD/IUPAC Name]
(3R,6S,12E)-3-(4-Benzoylbenzyl)-6-(cyclohexylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentaazacycloicos-12-ene-16-carboxamide [ACD/IUPAC Name]
(3R,6S,12E)-3-(4-Benzoylbenzyl)-6-(cyclohexylméthyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentaazacycloicos-12-ène-16-carboxamide [French] [ACD/IUPAC Name]
1,4,7,10,15-Pentaazacycloeicos-12-ene-16-carboxamide, 3-[(4-benzoylphenyl)methyl]-6-(cyclohexylmethyl)-2,5,8,11,14-pentaoxo-, (3R,6S,12E)- [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: 1123.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 166.0±3.0 kJ/mol
Flash Point: 633.5±34.3 °C
Index of Refraction: 1.539
Molar Refractivity: 183.6±0.3 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: -0.49
ACD/LogD (pH 5.5): 0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 33.14
ACD/LogD (pH 7.4): 0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 33.14
Polar Surface Area: 206 Å2
Polarizability: 72.8±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 585.6±3.0 cm3

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