ChemSpider 2D Image | 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)-3-[4-(octyloxy)phenyl]propanamide | C34H43N3O6

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)-3-[4-(octyloxy)phenyl]propanamide

  • Molecular FormulaC34H43N3O6
  • Average mass589.722 Da
  • Monoisotopic mass589.315186 Da
  • ChemSpider ID60552540

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

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)-3-[4-(octyloxy)phenyl]propanamid [German] [ACD/IUPAC Name]
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)-3-[4-(octyloxy)phenyl]propanamide [ACD/IUPAC Name]
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)-3-[4-(octyloxy)phényl]propanamide [French] [ACD/IUPAC Name]
4H-Pyran-2-propanamide, 3-hydroxy-β-[4-(octyloxy)phenyl]-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: 1.3±0.1 g/cm3
Boiling Point: 854.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 130.2±3.0 kJ/mol
Flash Point: 470.8±34.3 °C
Index of Refraction: 1.630
Molar Refractivity: 163.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 5.17
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 4.23
ACD/KOC (pH 5.5): 18.25
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 123.77
ACD/KOC (pH 7.4): 534.13
Polar Surface Area: 122 Å2
Polarizability: 64.9±0.5 10-24cm3
Surface Tension: 62.1±5.0 dyne/cm
Molar Volume: 459.9±5.0 cm3

Click to predict properties on the Chemicalize site


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