ChemSpider 2D Image | (6R,10S)-4-Ethyl-6-isobutyl-N-[2-(2-isopropyl-5-methylphenoxy)ethyl]-5,8,12-trioxo-3,4,5,6,7,8,9,10,11,12-decahydro-2H-1,4,7,11-benzoxatriazacyclotetradecine-10-carboxamide | C33H46N4O6

(6R,10S)-4-Ethyl-6-isobutyl-N-[2-(2-isopropyl-5-methylphenoxy)ethyl]-5,8,12-trioxo-3,4,5,6,7,8,9,10,11,12-decahydro-2H-1,4,7,11-benzoxatriazacyclotetradecine-10-carboxamide

  • Molecular FormulaC33H46N4O6
  • Average mass594.742 Da
  • Monoisotopic mass594.341736 Da
  • ChemSpider ID80825267

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(6R,10S)-4-Ethyl-6-isobutyl-N-[2-(2-isopropyl-5-methylphenoxy)ethyl]-5,8,12-trioxo-3,4,5,6,7,8,9,10,11,12-decahydro-2H-1,4,7,11-benzoxatriazacyclotetradecin-10-carboxamid [German] [ACD/IUPAC Name]
(6R,10S)-4-Ethyl-6-isobutyl-N-[2-(2-isopropyl-5-methylphenoxy)ethyl]-5,8,12-trioxo-3,4,5,6,7,8,9,10,11,12-decahydro-2H-1,4,7,11-benzoxatriazacyclotetradecine-10-carboxamide [ACD/IUPAC Name]
(6R,10S)-4-Éthyl-6-isobutyl-N-[2-(2-isopropyl-5-méthylphénoxy)éthyl]-5,8,12-trioxo-3,4,5,6,7,8,9,10,11,12-décahydro-2H-1,4,7,11-benzoxatriazacyclotétradécine-10-carboxamide [French] [ACD/IUPAC Name]
2H-1,4,7,11-Benzoxatriazacyclotetradecine-10-carboxamide, 4-ethyl-3,4,5,6,7,8,9,10,11,12-decahydro-N-[2-[5-methyl-2-(1-methylethyl)phenoxy]ethyl]-6-(2-methylpropyl)-5,8,12-trioxo-, (6R,10S)- [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: 892.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 129.7±3.0 kJ/mol
Flash Point: 493.4±34.3 °C
Index of Refraction: 1.519
Molar Refractivity: 164.3±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 119.22
ACD/KOC (pH 5.5): 1066.26
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 119.22
ACD/KOC (pH 7.4): 1066.25
Polar Surface Area: 126 Å2
Polarizability: 65.1±0.5 10-24cm3
Surface Tension: 38.4±3.0 dyne/cm
Molar Volume: 541.7±3.0 cm3

Click to predict properties on the Chemicalize site


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