ChemSpider 2D Image | (3S,6R,10S)-N-(4-Ethoxybenzyl)-3,6-diisobutyl-4-methyl-5,8,12-trioxo-3,4,5,6,7,8,9,10,11,12-decahydro-2H-1,4,7,11-benzoxatriazacyclotetradecine-10-carboxamide | C33H46N4O6

(3S,6R,10S)-N-(4-Ethoxybenzyl)-3,6-diisobutyl-4-methyl-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 ID80827785

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3S,6R,10S)-N-(4-Ethoxybenzyl)-3,6-diisobutyl-4-methyl-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]
(3S,6R,10S)-N-(4-Ethoxybenzyl)-3,6-diisobutyl-4-methyl-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]
(3S,6R,10S)-N-(4-Éthoxybenzyl)-3,6-diisobutyl-4-méthyl-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, N-[(4-ethoxyphenyl)methyl]-3,4,5,6,7,8,9,10,11,12-decahydro-4-methyl-3,6-bis(2-methylpropyl)-5,8,12-trioxo-, (3S,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: 885.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 128.7±3.0 kJ/mol
Flash Point: 489.4±34.3 °C
Index of Refraction: 1.514
Molar Refractivity: 164.2±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 162.03
ACD/KOC (pH 5.5): 1328.10
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 162.03
ACD/KOC (pH 7.4): 1328.09
Polar Surface Area: 126 Å2
Polarizability: 65.1±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 545.0±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement