ChemSpider 2D Image | 4-(dimethylamino)-N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide | C28H48N4O5

4-(dimethylamino)-N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide

  • Molecular FormulaC28H48N4O5
  • Average mass520.705 Da
  • Monoisotopic mass520.362488 Da
  • ChemSpider ID58168842

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

4-(dimethylamino)-N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide
4-(Dimethylamino)-N-{(2R,8S,9S)-11-[(2R)-1-hydroxy-2-propanyl]-2,9-dimethyl-8-[(methylamino)methyl]-12-oxo-3,4,5,6,9,10,11,12-octahydro-2H,8H-1,7,11-benzodioxazacyclotetradecin-14-yl}butanamid [German] [ACD/IUPAC Name]
4-(Dimethylamino)-N-{(2R,8S,9S)-11-[(2R)-1-hydroxy-2-propanyl]-2,9-dimethyl-8-[(methylamino)methyl]-12-oxo-3,4,5,6,9,10,11,12-octahydro-2H,8H-1,7,11-benzodioxazacyclotetradecin-14-yl}butanamide [ACD/IUPAC Name]
4-(Diméthylamino)-N-{(2R,8S,9S)-11-[(2R)-1-hydroxy-2-propanyl]-2,9-diméthyl-8-[(méthylamino)méthyl]-12-oxo-3,4,5,6,9,10,11,12-octahydro-2H,8H-1,7,11-benzodioxazacyclotétradécin-14-yl}butanamide [French] [ACD/IUPAC Name]
Butanamide, 4-(dimethylamino)-N-[(2R,8S,9S)-3,4,5,6,9,10,11,12-octahydro-11-[(1R)-2-hydroxy-1-methylethyl]-2,9-dimethyl-8-[(methylamino)methyl]-12-oxo-2H,8H-1,7,11-benzodioxaazacyclotetradecin-14-yl]- [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: 706.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.5±3.0 kJ/mol
Flash Point: 380.8±32.9 °C
Index of Refraction: 1.513
Molar Refractivity: 147.3±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 1.55
ACD/LogD (pH 5.5): -2.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 103 Å2
Polarizability: 58.4±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 490.2±3.0 cm3

Click to predict properties on the Chemicalize site


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