ChemSpider 2D Image | 3-{3-[(4-Acetamidophenoxy)methyl]-4-methoxyphenyl}-3-(3-hydroxy-4-oxo-6-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl]methyl}-4H-pyran-2-yl)propanamide | C36H38N4O8

3-{3-[(4-Acetamidophenoxy)methyl]-4-methoxyphenyl}-3-(3-hydroxy-4-oxo-6-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}-4H-pyran-2-yl)propanamide

  • Molecular FormulaC36H38N4O8
  • Average mass654.709 Da
  • Monoisotopic mass654.268982 Da
  • ChemSpider ID58173640

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

3-{3-[(4-Acetamidophenoxy)methyl]-4-methoxyphenyl}-3-(3-hydroxy-4-oxo-6-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}-4H-pyran-2-yl)propanamid [German] [ACD/IUPAC Name]
3-{3-[(4-Acetamidophenoxy)methyl]-4-methoxyphenyl}-3-(3-hydroxy-4-oxo-6-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}-4H-pyran-2-yl)propanamide [ACD/IUPAC Name]
3-{3-[(4-Acétamidophénoxy)méthyl]-4-méthoxyphényl}-3-(3-hydroxy-4-oxo-6-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridéca-2,4-dién-11-yl]méthyl}-4H-pyran-2-yl)propanamide [French] [ACD/IUPAC Name]
4H-Pyran-2-propanamide, β-[3-[[4-(acetylamino)phenoxy]methyl]-4-methoxyphenyl]-3-hydroxy-4-oxo-6-[[(1S,5R)-1,5,6,8-tetrahydro-8-oxo-1,5-methano-2H-pyrido[1,2-a][1,5]diazocin-3(4H)-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: 998.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 152.6±3.0 kJ/mol
Flash Point: 557.6±34.3 °C
Index of Refraction: 1.682
Molar Refractivity: 175.3±0.4 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 1.98
ACD/LogD (pH 5.5): -1.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.65
Polar Surface Area: 161 Å2
Polarizability: 69.5±0.5 10-24cm3
Surface Tension: 73.4±5.0 dyne/cm
Molar Volume: 462.8±5.0 cm3

Click to predict properties on the Chemicalize site


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