ChemSpider 2D Image | 1-[(1R,13S)-4,6-Dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.0~2,11~.0~3,8~]heptadeca-3,5,7-trien-17-yl]-2-(3,4,5-trimethoxyphenyl)-1,2-ethanedione | C28H32N2O8

1-[(1R,13S)-4,6-Dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3,5,7-trien-17-yl]-2-(3,4,5-trimethoxyphenyl)-1,2-ethanedione

  • Molecular FormulaC28H32N2O8
  • Average mass524.562 Da
  • Monoisotopic mass524.215881 Da
  • ChemSpider ID9730257

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

1,2-Ethanedione, 1-[(9S,13R)-5,8,9,10,11,12,13,13a-octahydro-1,3-dimethoxy-8-oxo-9,13-imino-6H-azocino[2,1-a]isoquinolin-14-yl]-2-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
1-[(1R,13S)-4,6-Dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3,5,7-trien-17-yl]-2-(3,4,5-trimethoxyphenyl)-1,2-ethandion [German] [ACD/IUPAC Name]
1-[(1R,13S)-4,6-Dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3,5,7-trien-17-yl]-2-(3,4,5-trimethoxyphenyl)-1,2-ethanedione [ACD/IUPAC Name]
1-[(1R,13S)-4,6-Diméthoxy-12-oxo-11,17-diazatétracyclo[11.3.1.02,11.03,8]heptadéca-3,5,7-trién-17-yl]-2-(3,4,5-triméthoxyphényl)-1,2-éthanedione [French] [ACD/IUPAC 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: 727.5±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.2±3.0 kJ/mol
Flash Point: 393.8±35.7 °C
Index of Refraction: 1.622
Molar Refractivity: 136.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 1.90
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 40.03
ACD/KOC (pH 5.5): 488.22
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 40.03
ACD/KOC (pH 7.4): 488.22
Polar Surface Area: 104 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 61.8±5.0 dyne/cm
Molar Volume: 386.4±5.0 cm3

Click to predict properties on the Chemicalize site


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