ChemSpider 2D Image | (6R,11S)-6-Isobutyl-N-[2-(2-isopropyl-5-methylphenoxy)ethyl]-4-methyl-5,8,13-trioxo-2,3,4,5,6,7,8,9,10,11,12,13-dodecahydro-1,4,7,12-benzoxatriazacyclopentadecine-11-carboxamide | C33H46N4O6

(6R,11S)-6-Isobutyl-N-[2-(2-isopropyl-5-methylphenoxy)ethyl]-4-methyl-5,8,13-trioxo-2,3,4,5,6,7,8,9,10,11,12,13-dodecahydro-1,4,7,12-benzoxatriazacyclopentadecine-11-carboxamide

  • Molecular FormulaC33H46N4O6
  • Average mass594.742 Da
  • Monoisotopic mass594.341736 Da
  • ChemSpider ID80825392

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(6R,11S)-6-Isobutyl-N-[2-(2-isopropyl-5-methylphenoxy)ethyl]-4-methyl-5,8,13-trioxo-2,3,4,5,6,7,8,9,10,11,12,13-dodecahydro-1,4,7,12-benzoxatriazacyclopentadecin-11-carboxamid [German] [ACD/IUPAC Name]
(6R,11S)-6-Isobutyl-N-[2-(2-isopropyl-5-methylphenoxy)ethyl]-4-methyl-5,8,13-trioxo-2,3,4,5,6,7,8,9,10,11,12,13-dodecahydro-1,4,7,12-benzoxatriazacyclopentadecine-11-carboxamide [ACD/IUPAC Name]
(6R,11S)-6-Isobutyl-N-[2-(2-isopropyl-5-méthylphénoxy)éthyl]-4-méthyl-5,8,13-trioxo-2,3,4,5,6,7,8,9,10,11,12,13-dodécahydro-1,4,7,12-benzoxatriazacyclopentadécine-11-carboxamide [French] [ACD/IUPAC Name]
1,4,7,12-Benzoxatriazacyclopentadecine-11-carboxamide, 2,3,4,5,6,7,8,9,10,11,12,13-dodecahydro-4-methyl-N-[2-[5-methyl-2-(1-methylethyl)phenoxy]ethyl]-6-(2-methylpropyl)-5,8,13-trioxo-, (6R,11S)- [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: 893.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 129.9±3.0 kJ/mol
Flash Point: 494.3±34.3 °C
Index of Refraction: 1.518
Molar Refractivity: 164.3±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 2.51
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 93.18
ACD/KOC (pH 5.5): 893.82
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 93.18
ACD/KOC (pH 7.4): 893.82
Polar Surface Area: 126 Å2
Polarizability: 65.1±0.5 10-24cm3
Surface Tension: 38.4±3.0 dyne/cm
Molar Volume: 541.8±3.0 cm3

Click to predict properties on the Chemicalize site


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