ChemSpider 2D Image | 2-[(4S,4aR,7R,8R,8aS)-2-[(2,5-Dimethoxyphenyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-d][1,3]thiazol-4-yl]-1-(4-morpholinyl)ethanone | C28H39N3O6S

2-[(4S,4aR,7R,8R,8aS)-2-[(2,5-Dimethoxyphenyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-d][1,3]thiazol-4-yl]-1-(4-morpholinyl)ethanone

  • Molecular FormulaC28H39N3O6S
  • Average mass545.691 Da
  • Monoisotopic mass545.255981 Da
  • ChemSpider ID10053827

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

2-[(4S,4aR,7R,8R,8aS)-2-[(2,5-Dimethoxyphenyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-d][1,3]thiazol-4-yl]-1-(4-morpholinyl)ethanon [German] [ACD/IUPAC Name]
2-[(4S,4aR,7R,8R,8aS)-2-[(2,5-Dimethoxyphenyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-d][1,3]thiazol-4-yl]-1-(4-morpholinyl)ethanone [ACD/IUPAC Name]
2-[(4S,4aR,7R,8R,8aS)-2-[(2,5-Diméthoxyphényl)amino]-7-hydroxy-8-(hydroxyméthyl)-4a,8-diméthyl-4,4a,5,6,7,8,8a,9-octahydronaphto[2,3-d][1,3]thiazol-4-yl]-1-(4-morpholinyl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-[(4S,4aR,7R,8R,8aS)-2-[(2,5-dimethoxyphenyl)amino]-4,4a,5,6,7,8,8a,9-octahydro-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethylnaphtho[2,3-d]thiazol-4-yl]-1-(4-morpholinyl)- [ACD/Index Name]

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

ZINC04147202 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 743.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.8±3.0 kJ/mol
Flash Point: 403.5±35.7 °C
Index of Refraction: 1.598
Molar Refractivity: 146.6±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 347.61
ACD/KOC (pH 5.5): 2262.00
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 364.78
ACD/KOC (pH 7.4): 2373.70
Polar Surface Area: 142 Å2
Polarizability: 58.1±0.5 10-24cm3
Surface Tension: 54.1±3.0 dyne/cm
Molar Volume: 429.5±3.0 cm3

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