ChemSpider 2D Image | (4aR,9aS)-N-(2,4-dimethoxyphenyl)-2-(2-(1,3-dioxoisoindolin-2-yl)-N-(pyridin-3-ylmethyl)acetamido)-1,2,3,4,4a,9,9a,10-octahydroanthracene-2-carboxamide | C39H38N4O6

(4aR,9aS)-N-(2,4-dimethoxyphenyl)-2-(2-(1,3-dioxoisoindolin-2-yl)-N-(pyridin-3-ylmethyl)acetamido)-1,2,3,4,4a,9,9a,10-octahydroanthracene-2-carboxamide

  • Molecular FormulaC39H38N4O6
  • Average mass658.742 Da
  • Monoisotopic mass658.279114 Da
  • ChemSpider ID18492151

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(4aR,9aS)-N-(2,4-dimethoxyphenyl)-2-(2-(1,3-dioxoisoindolin-2-yl)-N-(pyridin-3-ylmethyl)acetamido)-1,2,3,4,4a,9,9a,10-octahydroanthracene-2-carboxamide
(4aR,9aS)-N-(2,4-Dimethoxyphenyl)-2-{[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl](3-pyridinylmethyl)amino}-1,2,3,4,4a,9,9a,10-octahydro-2-anthracencarboxamid [German] [ACD/IUPAC Name]
(4aR,9aS)-N-(2,4-Dimethoxyphenyl)-2-{[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl](3-pyridinylmethyl)amino}-1,2,3,4,4a,9,9a,10-octahydro-2-anthracenecarboxamide [ACD/IUPAC Name]
(4aR,9aS)-N-(2,4-Diméthoxyphényl)-2-{[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acétyl](3-pyridinylméthyl)amino}-1,2,3,4,4a,9,9a,10-octahydro-2-anthracènecarboxamide [French] [ACD/IUPAC Name]
2H-Isoindole-2-acetamide, N-[(4aR,9aS)-2-[[(2,4-dimethoxyphenyl)amino]carbonyl]-1,2,3,4,4a,9,9a,10-octahydro-2-anthracenyl]-1,3-dihydro-1,3-dioxo-N-(3-pyridinylmethyl)- [ACD/Index 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: 868.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 126.2±3.0 kJ/mol
Flash Point: 479.0±34.3 °C
Index of Refraction: 1.678
Molar Refractivity: 182.0±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 5.88
ACD/LogD (pH 5.5): 5.84
ACD/BCF (pH 5.5): 15878.97
ACD/KOC (pH 5.5): 34500.18
ACD/LogD (pH 7.4): 5.88
ACD/BCF (pH 7.4): 17299.26
ACD/KOC (pH 7.4): 37586.04
Polar Surface Area: 118 Å2
Polarizability: 72.1±0.5 10-24cm3
Surface Tension: 71.1±5.0 dyne/cm
Molar Volume: 482.4±5.0 cm3

Click to predict properties on the Chemicalize site


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