ChemSpider 2D Image | 3-(1,3-benzodioxol-5-yl)-1-[[(3R,9R,10S)-16-(dimethylamino)-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-9-yl]methyl]-1-methylurea | C32H46N4O7

3-(1,3-benzodioxol-5-yl)-1-[[(3R,9R,10S)-16-(dimethylamino)-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-9-yl]methyl]-1-methylurea

  • Molecular FormulaC32H46N4O7
  • Average mass598.730 Da
  • Monoisotopic mass598.336670 Da
  • ChemSpider ID28660462

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

3-(1,3-Benzodioxol-5-yl)-1-({(2R,8R,9S)-14-(dimethylamino)-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-8-yl}methyl)-1-methy lharnstoff [German] [ACD/IUPAC Name]
3-(1,3-Benzodioxol-5-yl)-1-({(2R,8R,9S)-14-(dimethylamino)-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-8-yl}methyl)-1-methy lurea [ACD/IUPAC Name]
3-(1,3-Benzodioxol-5-yl)-1-({(2R,8R,9S)-14-(diméthylamino)-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-8-yl}méthyl)-1-méthy lurée [French] [ACD/IUPAC Name]
3-(1,3-benzodioxol-5-yl)-1-[[(3R,9R,10S)-16-(dimethylamino)-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-9-yl]methyl]-1-methylurea
Urea, N'-1,3-benzodioxol-5-yl-N-[[(2R,8R,9S)-14-(dimethylamino)-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-benzodioxaazacyclotetradecin-8-yl]methyl ]-N-methyl- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 805.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.8±3.0 kJ/mol
Flash Point: 440.9±34.3 °C
Index of Refraction: 1.563
Molar Refractivity: 165.2±0.3 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 188.63
ACD/KOC (pH 5.5): 1340.04
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 266.65
ACD/KOC (pH 7.4): 1894.26
Polar Surface Area: 113 Å2
Polarizability: 65.5±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 508.9±3.0 cm3

Click to predict properties on the Chemicalize site


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