ChemSpider 2D Image | Cycloaspeptide E | C36H43N5O5

Cycloaspeptide E

  • Molecular FormulaC36H43N5O5
  • Average mass625.757 Da
  • Monoisotopic mass625.326416 Da
  • ChemSpider ID17249692
  • defined stereocentres - 4 of 4 defined stereocentres


More details:



Featured data source



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

(3S,6S,9S,12S)-3,9-Dibenzyl-6-isobutyl-4,10,12-trimethyl-3,4,6,7,9,10,12,13-octahydro-1,4,7,10,13-benzopentaazacyclohexadecin-2,5,8,11,14(1H)-penton [German] [ACD/IUPAC Name]
(3S,6S,9S,12S)-3,9-Dibenzyl-6-isobutyl-4,10,12-trimethyl-3,4,6,7,9,10,12,13-octahydro-1,4,7,10,13-benzopentaazacyclohexadecine-2,5,8,11,14(1H)-pentone [ACD/IUPAC Name]
(3S,6S,9S,12S)-3,9-Dibenzyl-6-isobutyl-4,10,12-triméthyl-3,4,6,7,9,10,12,13-octahydro-1,4,7,10,13-benzopentaazacyclohexadécine-2,5,8,11,14(1H)-pentone [French] [ACD/IUPAC Name]
1,4,7,10,13-Benzopentaazacyclohexadecine-2,5,8,11,14(1H)-pentone, 3,4,6,7,9,10,12,13-octahydro-4,10,12-trimethyl-6-(2-methylpropyl)-3,9-bis(phenylmethyl)-, (3S,6S,9S,12S)- [ACD/Index Name]
Cycloaspeptide E
(3S,6S,9S,12S)-3,9-dibenzyl-4,10,12-trimethyl-6-(2-methylpropyl)-3,4,6,7,9,10,12,13-octahydro-1,4,7,10,13-benzopentaazacyclohexadecine-2,5,8,11,14(1H)-pentone

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

Density: 1.1±0.1 g/cm3
Boiling Point: 930.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 135.4±3.0 kJ/mol
Flash Point: 516.5±34.3 °C
Index of Refraction: 1.544
Molar Refractivity: 174.9±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 100.49
ACD/KOC (pH 5.5): 943.47
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 100.49
ACD/KOC (pH 7.4): 943.46
Polar Surface Area: 128 Å2
Polarizability: 69.3±0.5 10-24cm3
Surface Tension: 40.2±3.0 dyne/cm
Molar Volume: 553.9±3.0 cm3

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