ChemSpider 2D Image | N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide | C33H48N4O6

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

  • Molecular FormulaC33H48N4O6
  • Average mass596.757 Da
  • Monoisotopic mass596.357361 Da
  • ChemSpider ID29404904

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

Benzamide, N-[(2S,8S,9S)-3,4,5,6,9,10,11,12-octahydro-11-[(1S)-2-hydroxy-1-methylethyl]-2,9-dimethyl-8-[[methyl[[(1-methylethyl)amino]carbonyl]amino]methyl]-12-oxo-2H,8H-1,7,11-benzodioxaazacyclotetra decin-14-yl]- [ACD/Index Name]
N-[(2S,8S,9S)-11-[(2S)-1-Hydroxy-2-propanyl]-8-{[(isopropylcarbamoyl)(methyl)amino]methyl}-2,9-dimethyl-12-oxo-3,4,5,6,9,10,11,12-octahydro-2H,8H-1,7,11-benzodioxazacyclotetradecin-14-yl]benzamid [German] [ACD/IUPAC Name]
N-[(2S,8S,9S)-11-[(2S)-1-Hydroxy-2-propanyl]-8-{[(isopropylcarbamoyl)(methyl)amino]methyl}-2,9-dimethyl-12-oxo-3,4,5,6,9,10,11,12-octahydro-2H,8H-1,7,11-benzodioxazacyclotetradecin-14-yl]benzamide [ACD/IUPAC Name]
N-[(2S,8S,9S)-11-[(2S)-1-Hydroxy-2-propanyl]-8-{[(isopropylcarbamoyl)(méthyl)amino]méthyl}-2,9-diméthyl-12-oxo-3,4,5,6,9,10,11,12-octahydro-2H,8H-1,7,11-benzodioxazacyclotétradécin-14-yl]benzamide [French] [ACD/IUPAC Name]
N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 741.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.5±3.0 kJ/mol
Flash Point: 402.2±32.9 °C
Index of Refraction: 1.541
Molar Refractivity: 167.6±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 341.62
ACD/KOC (pH 5.5): 2265.24
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 341.62
ACD/KOC (pH 7.4): 2265.23
Polar Surface Area: 120 Å2
Polarizability: 66.4±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 533.4±3.0 cm3

Click to predict properties on the Chemicalize site


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