ChemSpider 2D Image | (2S)-N-Allyl-2-{(4S,4aS,5S,6S,8aS)-5-hydroxy-4,8a-dimethyl-2-[(8-quinolinylsulfonyl)amino]-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-d][1,3]thiazol-6-yl}-N-methylpropanamide | C29H36N4O4S2

(2S)-N-Allyl-2-{(4S,4aS,5S,6S,8aS)-5-hydroxy-4,8a-dimethyl-2-[(8-quinolinylsulfonyl)amino]-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-d][1,3]thiazol-6-yl}-N-methylpropanamide

  • Molecular FormulaC29H36N4O4S2
  • Average mass568.750 Da
  • Monoisotopic mass568.217773 Da
  • ChemSpider ID10054114

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2S)-N-Allyl-2-{(4S,4aS,5S,6S,8aS)-2-[(8-chinolinylsulfonyl)amino]-5-hydroxy-4,8a-dimethyl-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-d][1,3]thiazol-6-yl}-N-methylpropanamid [German] [ACD/IUPAC Name]
(2S)-N-Allyl-2-{(4S,4aS,5S,6S,8aS)-5-hydroxy-4,8a-diméthyl-2-[(8-quinoléinylsulfonyl)amino]-4,4a,5,6,7,8,8a,9-octahydronaphto[2,3-d][1,3]thiazol-6-yl}-N-méthylpropanamide [French] [ACD/IUPAC Name]
(2S)-N-Allyl-2-{(4S,4aS,5S,6S,8aS)-5-hydroxy-4,8a-dimethyl-2-[(8-quinolinylsulfonyl)amino]-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-d][1,3]thiazol-6-yl}-N-methylpropanamide [ACD/IUPAC Name]
Naphtho[2,3-d]thiazole-6-acetamide, 4,4a,5,6,7,8,8a,9-octahydro-5-hydroxy-N,α,4,8a-tetramethyl-N-2-propen-1-yl-2-[(8-quinolinylsulfonyl)amino]-, (αS,4S,4aS,5S,6S,8aS)- [ACD/Index Name]

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

ZINC04149990 [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: 748.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.5±3.0 kJ/mol
Flash Point: 406.6±35.7 °C
Index of Refraction: 1.628
Molar Refractivity: 155.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 4.06
ACD/BCF (pH 5.5): 703.48
ACD/KOC (pH 5.5): 3735.51
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 133.96
ACD/KOC (pH 7.4): 711.33
Polar Surface Area: 149 Å2
Polarizability: 61.5±0.5 10-24cm3
Surface Tension: 58.7±3.0 dyne/cm
Molar Volume: 436.7±3.0 cm3

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