ChemSpider 2D Image | (3S,4S,5R)-3-(4-Amino-3-fluoro-5-{[(2R)-1,1,1-trifluoro-3-hydroxy-2-propanyl]oxy}benzyl)-4-hydroxy-5-{[3-(2-methyl-2-propanyl)benzyl]amino}tetrahydro-2H-thiopyranium-1-olate | C26H34F4N2O4S

(3S,4S,5R)-3-(4-Amino-3-fluoro-5-{[(2R)-1,1,1-trifluoro-3-hydroxy-2-propanyl]oxy}benzyl)-4-hydroxy-5-{[3-(2-methyl-2-propanyl)benzyl]amino}tetrahydro-2H-thiopyranium-1-olate

  • Molecular FormulaC26H34F4N2O4S
  • Average mass546.618 Da
  • Monoisotopic mass546.217529 Da
  • ChemSpider ID30834558

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3S,4S,5R)-3-(4-Amino-3-fluor-5-{[(2R)-1,1,1-trifluor-3-hydroxy-2-propanyl]oxy}benzyl)-4-hydroxy-5-{[3-(2-methyl-2-propanyl)benzyl]amino}tetrahydro-2H-thiopyranium-1-olat [German] [ACD/IUPAC Name]
(3S,4S,5R)-3-(4-Amino-3-fluoro-5-{[(2R)-1,1,1-trifluoro-3-hydroxy-2-propanyl]oxy}benzyl)-4-hydroxy-5-{[3-(2-méthyl-2-propanyl)benzyl]amino}tétrahydro-2H-thiopyraneium-1-olate [French] [ACD/IUPAC Name]
(3S,4S,5R)-3-(4-Amino-3-fluoro-5-{[(2R)-1,1,1-trifluoro-3-hydroxy-2-propanyl]oxy}benzyl)-4-hydroxy-5-{[3-(2-methyl-2-propanyl)benzyl]amino}tetrahydro-2H-thiopyranium-1-olate [ACD/IUPAC 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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.589
Molar Refractivity: 135.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 6
#Freely Rotating Bonds: 13
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 111 Å2
Polarizability: 53.8±0.5 10-24cm3
Surface Tension: 57.6±5.0 dyne/cm
Molar Volume: 402.2±5.0 cm3

Click to predict properties on the Chemicalize site


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