ChemSpider 2D Image | 3-(4-Hydroxy-3,5-dimethoxyphenyl)-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 | C28H31N3O8

3-(4-Hydroxy-3,5-dimethoxyphenyl)-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 FormulaC28H31N3O8
  • Average mass537.561 Da
  • Monoisotopic mass537.211121 Da
  • ChemSpider ID58174324

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

3-(4-Hydroxy-3,5-dimethoxyphenyl)-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-(4-Hydroxy-3,5-dimethoxyphenyl)-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-(4-Hydroxy-3,5-diméthoxyphényl)-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, 3-hydroxy-β-(4-hydroxy-3,5-dimethoxyphenyl)-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: 1.5±0.1 g/cm3
Boiling Point: 877.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 133.7±3.0 kJ/mol
Flash Point: 484.7±34.3 °C
Index of Refraction: 1.686
Molar Refractivity: 139.1±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 0.09
ACD/LogD (pH 5.5): -2.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.70
Polar Surface Area: 152 Å2
Polarizability: 55.2±0.5 10-24cm3
Surface Tension: 77.2±5.0 dyne/cm
Molar Volume: 365.8±5.0 cm3

Click to predict properties on the Chemicalize site


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