ChemSpider 2D Image | 2-[(4S,4aR,7R,8R,8aS)-2-(Benzylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-d][1,3]thiazol-4-yl]-N-(4-methoxybenzyl)acetamide | C31H39N3O4S

2-[(4S,4aR,7R,8R,8aS)-2-(Benzylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-d][1,3]thiazol-4-yl]-N-(4-methoxybenzyl)acetamide

  • Molecular FormulaC31H39N3O4S
  • Average mass549.724 Da
  • Monoisotopic mass549.266113 Da
  • ChemSpider ID10057177

  • 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-(Benzylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-d][1,3]thiazol-4-yl]-N-(4-methoxybenzyl)acetamid [German] [ACD/IUPAC Name]
2-[(4S,4aR,7R,8R,8aS)-2-(Benzylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-d][1,3]thiazol-4-yl]-N-(4-methoxybenzyl)acetamide [ACD/IUPAC Name]
2-[(4S,4aR,7R,8R,8aS)-2-(Benzylamino)-7-hydroxy-8-(hydroxyméthyl)-4a,8-diméthyl-4,4a,5,6,7,8,8a,9-octahydronaphto[2,3-d][1,3]thiazol-4-yl]-N-(4-méthoxybenzyl)acétamide [French] [ACD/IUPAC Name]
Naphtho[2,3-d]thiazole-4-acetamide, 4,4a,5,6,7,8,8a,9-octahydro-7-hydroxy-8-(hydroxymethyl)-N-[(4-methoxyphenyl)methyl]-4a,8-dimethyl-2-[(phenylmethyl)amino]-, (4S,4aR,7R,8R,8aS)- [ACD/Index Name]

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

ZINC04222138 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.619
Molar Refractivity: 155.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 4.75
ACD/LogD (pH 5.5): 4.69
ACD/BCF (pH 5.5): 2052.08
ACD/KOC (pH 5.5): 7708.83
ACD/LogD (pH 7.4): 4.78
ACD/BCF (pH 7.4): 2515.24
ACD/KOC (pH 7.4): 9448.76
Polar Surface Area: 132 Å2
Polarizability: 61.8±0.5 10-24cm3
Surface Tension: 55.0±3.0 dyne/cm
Molar Volume: 444.5±3.0 cm3

Click to predict properties on the Chemicalize site


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