ChemSpider 2D Image | N-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-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]-2-phenylacetamide | C31H45N3O5

N-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-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]-2-phenylacetamide

  • Molecular FormulaC31H45N3O5
  • Average mass539.706 Da
  • Monoisotopic mass539.335938 Da
  • ChemSpider ID58166409

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

Benzeneacetamide, N-[(2S,8S,9S)-8-[(dimethylamino)methyl]-3,4,5,6,9,10,11,12-octahydro-11-[(1R)-2-hydroxy-1-methylethyl]-2,9-dimethyl-12-oxo-2H,8H-1,7,11-benzodioxaazacyclotetradecin-14-yl]- [ACD/Index Name]
N-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-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]-2-phenylacetamide
N-{(2S,8S,9S)-8-[(Dimethylamino)methyl]-11-[(2R)-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}-2-phenylacetamid [German] [ACD/IUPAC Name]
N-{(2S,8S,9S)-8-[(Dimethylamino)methyl]-11-[(2R)-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}-2-phenylacetamide [ACD/IUPAC Name]
N-{(2S,8S,9S)-8-[(Diméthylamino)méthyl]-11-[(2R)-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}-2-phénylacétamide [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: 734.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.5±3.0 kJ/mol
Flash Point: 398.0±32.9 °C
Index of Refraction: 1.539
Molar Refractivity: 154.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.21
ACD/LogD (pH 5.5): 0.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.33
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 9.30
ACD/KOC (pH 7.4): 66.55
Polar Surface Area: 91 Å2
Polarizability: 61.2±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 492.5±3.0 cm3

Click to predict properties on the Chemicalize site


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