ChemSpider 2D Image | 3-(1,3-benzodioxol-5-yl)-1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea | C24H34N6O6

3-(1,3-benzodioxol-5-yl)-1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea

  • Molecular FormulaC24H34N6O6
  • Average mass502.563 Da
  • Monoisotopic mass502.253998 Da
  • ChemSpider ID34515886

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

3-(1,3-Benzodioxol-5-yl)-1-({(6R,7S)-9-[(2R)-1-hydroxy-2-propanyl]-7-methyl-10-oxo-6,7,8,9,10,11,12,13-octahydro-4H-[1,2,3]triazolo[5,1-c][1,4,9]oxadiazacyclododecin-6-yl}methyl)-1-methylharnstoff [German] [ACD/IUPAC Name]
3-(1,3-Benzodioxol-5-yl)-1-({(6R,7S)-9-[(2R)-1-hydroxy-2-propanyl]-7-methyl-10-oxo-6,7,8,9,10,11,12,13-octahydro-4H-[1,2,3]triazolo[5,1-c][1,4,9]oxadiazacyclododecin-6-yl}methyl)-1-methylurea [ACD/IUPAC Name]
3-(1,3-Benzodioxol-5-yl)-1-({(6R,7S)-9-[(2R)-1-hydroxy-2-propanyl]-7-méthyl-10-oxo-6,7,8,9,10,11,12,13-octahydro-4H-[1,2,3]triazolo[5,1-c][1,4,9]oxadiazacyclododécin-6-yl}méthyl)-1-méthylurée [French] [ACD/IUPAC Name]
3-(1,3-benzodioxol-5-yl)-1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea
Urea, N'-1,3-benzodioxol-5-yl-N-methyl-N-[[(6R,7S)-6,7,8,9,10,11,12,13-octahydro-9-[(1R)-2-hydroxy-1-methylethyl]-7-methyl-10-oxo-4H-[1,2,3]triazolo[5,1-c][1,4,9]oxadiazacyclododecin-6-yl]methyl]- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.644
Molar Refractivity: 130.2±0.5 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 0.74
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 3.05
ACD/KOC (pH 5.5): 77.25
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 3.05
ACD/KOC (pH 7.4): 77.25
Polar Surface Area: 131 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 54.1±7.0 dyne/cm
Molar Volume: 359.6±7.0 cm3

Click to predict properties on the Chemicalize site


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