ChemSpider 2D Image | (3aS,6R,6aS,9aR,10aS,10bR)-6-(2-Hydroxy-5-methoxyphenyl)-8-[(4-methylphenyl)amino]-6a-phenyl-2-(2-thienylmethyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9(2H,8H)-tetrone | C39H35N3O6S

(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-Hydroxy-5-methoxyphenyl)-8-[(4-methylphenyl)amino]-6a-phenyl-2-(2-thienylmethyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9(2H,8H)-tetrone

  • Molecular FormulaC39H35N3O6S
  • Average mass673.777 Da
  • Monoisotopic mass673.224670 Da
  • ChemSpider ID5083918

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-Hydroxy-5-methoxyphenyl)-8-[(4-methylphenyl)amino]-6a-phenyl-2-(2-thienylmethyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-1,3,7,9(2H,8H)-tetron [German] [ACD/IUPAC Name]
(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-Hydroxy-5-methoxyphenyl)-8-[(4-methylphenyl)amino]-6a-phenyl-2-(2-thienylmethyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9(2H,8H)-tetrone [ACD/IUPAC Name]
(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-Hydroxy-5-méthoxyphényl)-8-[(4-méthylphényl)amino]-6a-phényl-2-(2-thiénylméthyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9(2H,8H)-tétrone [French] [ACD/IUPAC Name]
Isoindolo[5,6-e]isoindole-1,3,7,9(2H,8H)-tetrone, 3a,4,6,6a,9a,10,10a,10b-octahydro-6-(2-hydroxy-5-methoxyphenyl)-8-[(4-methylphenyl)amino]-6a-phenyl-2-(2-thienylmethyl)-, (3aS,6R,6aS,9aR,10aS,10bR)- [ACD/Index Name]
DAP1_014813

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

Density: 1.5±0.1 g/cm3
Boiling Point: 820.9±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 123.4±3.0 kJ/mol
Flash Point: 450.2±37.1 °C
Index of Refraction: 1.725
Molar Refractivity: 184.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 4.94
ACD/LogD (pH 5.5): 4.99
ACD/BCF (pH 5.5): 3645.19
ACD/KOC (pH 5.5): 12332.99
ACD/LogD (pH 7.4): 4.99
ACD/BCF (pH 7.4): 3640.60
ACD/KOC (pH 7.4): 12317.45
Polar Surface Area: 144 Å2
Polarizability: 73.1±0.5 10-24cm3
Surface Tension: 77.6±5.0 dyne/cm
Molar Volume: 463.9±5.0 cm3

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