ChemSpider 2D Image | 1-Cyclohexyl-3-[(2R,8R,9R)-11-[(2S)-1-hydroxy-2-propanyl]-2,9-dimethyl-8-({methyl[4-(trifluoromethyl)benzyl]amino}methyl)-12-oxo-3,4,5,6,9,10,11,12-octahydro-2H,8H-1,7,11-benzodioxazacyclotetradecin-1 4-yl]urea | C37H53F3N4O5

1-Cyclohexyl-3-[(2R,8R,9R)-11-[(2S)-1-hydroxy-2-propanyl]-2,9-dimethyl-8-({methyl[4-(trifluoromethyl)benzyl]amino}methyl)-12-oxo-3,4,5,6,9,10,11,12-octahydro-2H,8H-1,7,11-benzodioxazacyclotetradecin-1 4-yl]urea

  • Molecular FormulaC37H53F3N4O5
  • Average mass690.836 Da
  • Monoisotopic mass690.396790 Da
  • ChemSpider ID29402589

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1-Cyclohexyl-3-[(2R,8R,9R)-11-[(2S)-1-hydroxy-2-propanyl]-2,9-dimethyl-8-({methyl[4-(trifluormethyl)benzyl]amino}methyl)-12-oxo-3,4,5,6,9,10,11,12-octahydro-2H,8H-1,7,11-benzodioxazacyclotetradecin-14 -yl]harnstoff [German] [ACD/IUPAC Name]
1-Cyclohexyl-3-[(2R,8R,9R)-11-[(2S)-1-hydroxy-2-propanyl]-2,9-dimethyl-8-({methyl[4-(trifluoromethyl)benzyl]amino}methyl)-12-oxo-3,4,5,6,9,10,11,12-octahydro-2H,8H-1,7,11-benzodioxazacyclotetradecin-1 4-yl]urea [ACD/IUPAC Name]
1-Cyclohexyl-3-[(2R,8R,9R)-11-[(2S)-1-hydroxy-2-propanyl]-2,9-diméthyl-8-({méthyl[4-(trifluorométhyl)benzyl]amino}méthyl)-12-oxo-3,4,5,6,9,10,11,12-octahydro-2H,8H-1,7,11-benzodioxazacyclotétradécin-1 4-yl]urée [French] [ACD/IUPAC Name]
Urea, N-cyclohexyl-N'-[(2R,8R,9R)-3,4,5,6,9,10,11,12-octahydro-11-[(1S)-2-hydroxy-1-methylethyl]-2,9-dimethyl-8-[[methyl[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-12-oxo-2H,8H-1,7,11-benzodioxaa zacyclotetradecin-14-yl]- [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: 749.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.6±3.0 kJ/mol
Flash Point: 406.9±32.9 °C
Index of Refraction: 1.564
Molar Refractivity: 183.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 5.93
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 536.73
ACD/KOC (pH 5.5): 950.29
ACD/LogD (pH 7.4): 6.02
ACD/BCF (pH 7.4): 19066.00
ACD/KOC (pH 7.4): 33756.62
Polar Surface Area: 103 Å2
Polarizability: 72.8±0.5 10-24cm3
Surface Tension: 50.6±5.0 dyne/cm
Molar Volume: 564.4±5.0 cm3

Click to predict properties on the Chemicalize site


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