ChemSpider 2D Image | (3R,4S,5S,6R)-5-{[(2S,3R,4R,5S,6R)-3,4-Dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-3-fluoro-4-hydroxy- 6-(hydroxymethyl)tetrahydro-2H-pyran-2-olate | C18H30FO15

(3R,4S,5S,6R)-5-{[(2S,3R,4R,5S,6R)-3,4-Dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-3-fluoro-4-hydroxy- 6-(hydroxymethyl)tetrahydro-2H-pyran-2-olate

  • Molecular FormulaC18H30FO15
  • Average mass505.421 Da
  • Monoisotopic mass505.157410 Da
  • ChemSpider ID4450413

  • Charge - Charge

    defined stereocentres - 14 of 15 defined stereocentres

More details:

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

(3R,4S,5S,6R)-5-{[(2S,3R,4R,5S,6R)-3,4-Dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-3-fluor-4-hydroxy-6 -(hydroxymethyl)tetrahydro-2H-pyran-2-olat [German] [ACD/IUPAC Name]
(3R,4S,5S,6R)-5-{[(2S,3R,4R,5S,6R)-3,4-Dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-3-fluoro-4-hydroxy- 6-(hydroxymethyl)tetrahydro-2H-pyran-2-olate [ACD/IUPAC Name]
(3R,4S,5S,6R)-5-{[(2S,3R,4R,5S,6R)-3,4-Dihydroxy-6-(hydroxyméthyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-yl]oxy}tétrahydro-2H-pyran-2-yl]oxy}-3-fluoro-4-hydroxy- 6-(hydroxyméthyl)tétrahydro-2H-pyran-2-olate [French] [ACD/IUPAC Name]
D-Glucopyranose, O-β-D-glucopyranosyl-(1->4)-O-β-D-glucopyranosyl-(1->4)-2-deoxy-2-fluoro-, ion(1-) [ACD/Index Name]
DEOXY-2-FLUORO-B-D-CELLOTRIOSIDE
FCT

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

Density:
Boiling Point: 867.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 143.2±6.0 kJ/mol
Flash Point: 331.9±30.8 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 15
#H bond donors: 10
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: -2.85
ACD/LogD (pH 5.5): -3.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 251 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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