ChemSpider 2D Image | N-[(3S,9R,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide | C36H59N3O5

N-[(3S,9R,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide

  • Molecular FormulaC36H59N3O5
  • Average mass613.871 Da
  • Monoisotopic mass613.445496 Da
  • ChemSpider ID29404492

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

Cyclohexanecarboxamide, N-[(2S,8R,9S)-8-[[(cyclohexylmethyl)methylamino]methyl]-3,4,5,6,9,10,11,12-octahydro-11-[(1S)-2-hydroxy-1-methylethyl]-2,9-dimethyl-12-oxo-2H,8H-1,7,11-benzodioxaazacyclotetrad ecin-14-yl]- [ACD/Index Name]
N-[(3S,9R,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide
N-{(2S,8R,9S)-8-{[(Cyclohexylmethyl)(methyl)amino]methyl}-11-[(2S)-1-hydroxy-2-propanyl]-2,9-dimethyl-12-oxo-3,4,5,6,9,10,11,12-octahydro-2H,8H-1,7,11-benzodioxazacyclotetradecin-14-yl}cyclohexancarbo xamid [German] [ACD/IUPAC Name]
N-{(2S,8R,9S)-8-{[(Cyclohexylmethyl)(methyl)amino]methyl}-11-[(2S)-1-hydroxy-2-propanyl]-2,9-dimethyl-12-oxo-3,4,5,6,9,10,11,12-octahydro-2H,8H-1,7,11-benzodioxazacyclotetradecin-14-yl}cyclohexanecarb oxamide [ACD/IUPAC Name]
N-{(2S,8R,9S)-8-{[(Cyclohexylméthyl)(méthyl)amino]méthyl}-11-[(2S)-1-hydroxy-2-propanyl]-2,9-diméthyl-12-oxo-3,4,5,6,9,10,11,12-octahydro-2H,8H-1,7,11-benzodioxazacyclotétradécin-14-yl}cyclohexanecarb oxamide [French] [ACD/IUPAC 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: 774.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.3±3.0 kJ/mol
Flash Point: 422.5±32.9 °C
Index of Refraction: 1.524
Molar Refractivity: 176.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 6.33
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 30.63
ACD/KOC (pH 5.5): 60.72
ACD/LogD (pH 7.4): 4.64
ACD/BCF (pH 7.4): 909.24
ACD/KOC (pH 7.4): 1802.36
Polar Surface Area: 91 Å2
Polarizability: 69.9±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 576.8±3.0 cm3

Click to predict properties on the Chemicalize site


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