ChemSpider 2D Image | (3E,7S,10S,20S)-7-(3-Amino-3-buten-1-yl)-13-(4-benzoylbenzyl)-10-(cyclohexylmethyl)-2,5,8,11,14-pentaoxo-1,6,12-triazacycloicos-3-ene-20-carboxamide | C43H55N5O7

(3E,7S,10S,20S)-7-(3-Amino-3-buten-1-yl)-13-(4-benzoylbenzyl)-10-(cyclohexylmethyl)-2,5,8,11,14-pentaoxo-1,6,12-triazacycloicos-3-ene-20-carboxamide

  • Molecular FormulaC43H55N5O7
  • Average mass753.926 Da
  • Monoisotopic mass753.410156 Da
  • ChemSpider ID129016684

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(3E,7S,10S,20S)-7-(3-Amino-3-buten-1-yl)-13-(4-benzoylbenzyl)-10-(cyclohexylmethyl)-2,5,8,11,14-pentaoxo-1,6,12-triazacycloicos-3-en-20-carboxamid [German] [ACD/IUPAC Name]
(3E,7S,10S,20S)-7-(3-Amino-3-buten-1-yl)-13-(4-benzoylbenzyl)-10-(cyclohexylmethyl)-2,5,8,11,14-pentaoxo-1,6,12-triazacycloicos-3-ene-20-carboxamide [ACD/IUPAC Name]
(3E,7S,10S,20S)-7-(3-Amino-3-butén-1-yl)-13-(4-benzoylbenzyl)-10-(cyclohexylméthyl)-2,5,8,11,14-pentaoxo-1,6,12-triazacycloicos-3-ène-20-carboxamide [French] [ACD/IUPAC Name]
1,6,12-Triazacycloeicos-3-ene-20-carboxamide, 7-(3-amino-3-buten-1-yl)-13-[(4-benzoylphenyl)methyl]-10-(cyclohexylmethyl)-2,5,8,11,14-pentaoxo-, (3E,7S,10S,20S)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 1061.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 155.9±3.0 kJ/mol
Flash Point: 595.9±34.3 °C
Index of Refraction: 1.540
Molar Refractivity: 207.8±0.3 cm3
#H bond acceptors: 12
#H bond donors: 7
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 1.66
ACD/LogD (pH 5.5): -0.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.38
ACD/LogD (pH 7.4): 0.95
ACD/BCF (pH 7.4): 2.17
ACD/KOC (pH 7.4): 39.48
Polar Surface Area: 208 Å2
Polarizability: 82.4±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 662.7±3.0 cm3

Click to predict properties on the Chemicalize site


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