ChemSpider 2D Image | (3R,13S)-3,10-Dibenzyl-N-[2-(4-chlorophenoxy)ethyl]-7-methyl-5,8,11,15-tetraoxo-2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecahydro-1,4,7,10,14-benzoxatetraazacycloheptadecine-13-carboxamide | C40H42ClN5O7

(3R,13S)-3,10-Dibenzyl-N-[2-(4-chlorophenoxy)ethyl]-7-methyl-5,8,11,15-tetraoxo-2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecahydro-1,4,7,10,14-benzoxatetraazacycloheptadecine-13-carboxamide

  • Molecular FormulaC40H42ClN5O7
  • Average mass740.244 Da
  • Monoisotopic mass739.277283 Da
  • ChemSpider ID80823726

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3R,13S)-3,10-Dibenzyl-N-[2-(4-chlorophenoxy)ethyl]-7-methyl-5,8,11,15-tetraoxo-2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecahydro-1,4,7,10,14-benzoxatetraazacycloheptadecine-13-carboxamide [ACD/IUPAC Name]
(3R,13S)-3,10-Dibenzyl-N-[2-(4-chlorophénoxy)éthyl]-7-méthyl-5,8,11,15-tétraoxo-2,3,4,5,6,7,8,9,10,11,12,13,14,15-tétradécahydro-1,4,7,10,14-benzoxatétraazacycloheptadécine-13-carboxamide [French] [ACD/IUPAC Name]
(3R,13S)-3,10-Dibenzyl-N-[2-(4-chlorphenoxy)ethyl]-7-methyl-5,8,11,15-tetraoxo-2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecahydro-1,4,7,10,14-benzoxatetraazacycloheptadecin-13-carboxamid [German] [ACD/IUPAC Name]
1,4,7,10,14-Benzoxatetraazacycloheptadecine-13-carboxamide, N-[2-(4-chlorophenoxy)ethyl]-2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecahydro-7-methyl-5,8,11,15-tetraoxo-3,10-bis(phenylmethyl)-, (3R,13S)- [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: 1070.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 157.3±3.0 kJ/mol
Flash Point: 601.4±34.3 °C
Index of Refraction: 1.580
Molar Refractivity: 198.3±0.3 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 141.07
ACD/KOC (pH 5.5): 1202.77
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 141.07
ACD/KOC (pH 7.4): 1202.77
Polar Surface Area: 146 Å2
Polarizability: 78.6±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 596.1±3.0 cm3

Click to predict properties on the Chemicalize site


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