ChemSpider 2D Image | (3S,4S,5R)-3-(4-Amino-3-fluoro-5-{[(2R)-1,1,1-trifluoro-3-methoxy-2-propanyl]oxy}benzyl)-5-{[3-(2-methyl-2-propanyl)benzyl]amino}tetrahydro-2H-thiopyran-4-ol 1-oxide | C27H36F4N2O4S

(3S,4S,5R)-3-(4-Amino-3-fluoro-5-{[(2R)-1,1,1-trifluoro-3-methoxy-2-propanyl]oxy}benzyl)-5-{[3-(2-methyl-2-propanyl)benzyl]amino}tetrahydro-2H-thiopyran-4-ol 1-oxide

  • Molecular FormulaC27H36F4N2O4S
  • Average mass560.644 Da
  • Monoisotopic mass560.233215 Da
  • ChemSpider ID34980788

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(3S,4S,5R) 1-Oxyde de 3-(4-amino-3-fluoro-5-{[(2R)-1,1,1-trifluoro-3-méthoxy-2-propanyl]oxy}benzyl)-5-{[3-(2-méthyl-2-propanyl)benzyl]amino}tétrahydro-2H-thiopyrane-4-ol [French] [ACD/IUPAC Name]
(3S,4S,5R)-3-(4-Amino-3-fluor-5-{[(2R)-1,1,1-trifluor-3-methoxy-2-propanyl]oxy}benzyl)-5-{[3-(2-methyl-2-propanyl)benzyl]amino}tetrahydro-2H-thiopyran-4-ol-1-oxid [German] [ACD/IUPAC Name]
(3S,4S,5R)-3-(4-Amino-3-fluoro-5-{[(2R)-1,1,1-trifluoro-3-methoxy-2-propanyl]oxy}benzyl)-5-{[3-(2-methyl-2-propanyl)benzyl]amino}tetrahydro-2H-thiopyran-4-ol 1-oxide [ACD/IUPAC Name]
2H-Thiopyran-4-ol, 3-[[4-amino-3-fluoro-5-[(1R)-2,2,2-trifluoro-1-(methoxymethyl)ethoxy]phenyl]methyl]-5-[[[3-(1,1-dimethylethyl)phenyl]methyl]amino]tetrahydro-, 1-oxide, (3S,4S,5R)- [ACD/Index Name]
(1R,3S,4S,5R)-3-[(4-amino-3-fluoro-5-{[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxy}phenyl)methyl]-5-{[(3-tert-butylphenyl)methyl]amino}-4-hydroxy-1&amp;λ;<small>&lt;sup>4</sup&gt;</small>-thian-1-one
(1R,3S,4S,5R)-3-[(4-amino-3-fluoro-5-{[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxy}phenyl)methyl]-5-{[(3-tert-butylphenyl)methyl]amino}-4-hydroxy-1?4-thian-1-one
compound 11d [PMID: 23981898]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 649.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.6±3.0 kJ/mol
Flash Point: 346.6±31.5 °C
Index of Refraction: 1.572
Molar Refractivity: 140.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 4.33
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 41.76
ACD/KOC (pH 5.5): 199.85
ACD/LogD (pH 7.4): 4.17
ACD/BCF (pH 7.4): 817.43
ACD/KOC (pH 7.4): 3911.42
Polar Surface Area: 113 Å2
Polarizability: 55.7±0.5 10-24cm3
Surface Tension: 52.9±5.0 dyne/cm
Molar Volume: 427.0±5.0 cm3

Click to predict properties on the Chemicalize site


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