ChemSpider 2D Image | 1-[[(3S,9R,10S)-16-(dimethylamino)-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-9-yl]methyl]-1-methyl-3-propan-2-ylurea | C28H48N4O5

1-[[(3S,9R,10S)-16-(dimethylamino)-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-9-yl]methyl]-1-methyl-3-propan-2-ylurea

  • Molecular FormulaC28H48N4O5
  • Average mass520.705 Da
  • Monoisotopic mass520.362488 Da
  • ChemSpider ID58166123

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1-({(2S,8R,9S)-14-(Dimethylamino)-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-8-yl}methyl)-3-isopropyl-1-methylharnstoff [German] [ACD/IUPAC Name]
1-({(2S,8R,9S)-14-(Dimethylamino)-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-8-yl}methyl)-3-isopropyl-1-methylurea [ACD/IUPAC Name]
1-({(2S,8R,9S)-14-(Diméthylamino)-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-8-yl}méthyl)-3-isopropyl-1-méthylurée [French] [ACD/IUPAC Name]
1-[[(3S,9R,10S)-16-(dimethylamino)-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-9-yl]methyl]-1-methyl-3-propan-2-ylurea
Urea, N-[[(2S,8R,9S)-14-(dimethylamino)-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-8-yl]methyl]-N-methyl-N'-(1-methyle thyl)- [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: 719.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.4±3.0 kJ/mol
Flash Point: 389.2±32.9 °C
Index of Refraction: 1.510
Molar Refractivity: 147.3±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 71.21
ACD/KOC (pH 5.5): 667.02
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 100.75
ACD/KOC (pH 7.4): 943.82
Polar Surface Area: 95 Å2
Polarizability: 58.4±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 492.6±3.0 cm3

Click to predict properties on the Chemicalize site


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