ChemSpider 2D Image | (2R,3R,4S,5S)-5-Ammonio-3,4-dihydroxytetrahydro-2H-pyran-2-yl (2R,3S,4R,5R,6R)-5-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-{[(3R)-3-hydroxytetradecanoyl]amino}-4-{[ (3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonatooxy)tetrahydro-2H-pyran-2-yl]methoxy}-2-(hydroxymethyl)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}tetrahydro-2H-pyran-3-yl phosphate (non-preferred name) | C99H185N3O28P2

(2R,3R,4S,5S)-5-Ammonio-3,4-dihydroxytetrahydro-2H-pyran-2-yl (2R,3S,4R,5R,6R)-5-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-{[(3R)-3-hydroxytetradecanoyl]amino}-4-{[ (3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonatooxy)tetrahydro-2H-pyran-2-yl]methoxy}-2-(hydroxymethyl)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}tetrahydro-2H-pyran-3-yl phosphate (non-preferred name)

  • Molecular FormulaC99H185N3O28P2
  • Average mass1927.480 Da
  • Monoisotopic mass1926.263062 Da
  • ChemSpider ID26331317

  • Charge - Charge

    defined stereocentres - 18 of 18 defined stereocentres

More details:

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

(2R,3R,4S,5S)-5-Ammonio-3,4-dihydroxytetrahydro-2H-pyran-2-yl (2R,3S,4R,5R,6R)-5-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-{[(3R)-3-hydroxytetradecanoyl]amino}-4-{[ (3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonatooxy)tetrahydro-2H-pyran-2-yl]methoxy}-2-(hydroxymethyl)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}tetrahydro-2H-pyran-3-yl phosphate (non-preferred name) [ACD/IUPAC Name]
(2R,3R,4S,5S)-5-Ammonio-3,4-dihydroxytetrahydro-2H-pyran-2-yl-(2R,3S,4R,5R,6R)-5-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-{[(3R)-3-hydroxytetradecanoyl]amino}-4-{[ (3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonatooxy)tetrahydro-2H-pyran-2-yl]methoxy}-2-(hydroxymethyl)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}tetrahydro-2H-pyran-3-ylphosphat (non-preferred na me) [German] [ACD/IUPAC Name]
Phosphate de (2R,3R,4S,5S)-5-ammonio-3,4-dihydroxytétrahydro-2H-pyran-2-yle et de (2R,3S,4R,5R,6R)-5-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-{[(3R)-3-hydroxytetra decanoyl]amino}-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonatooxy)tétrahydro-2H-pyran-2-yl]méthoxy}-2-(hydroxyméthyl)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}tétrahydro-2H-pyran-3-yle (non -preferred name) [French] [ACD/IUPAC Name]
-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphonato-α-D-glucopyranose
4-amino-4-deoxy-β-L-arabinopyranosyl-lipid A
4-O-(4-amino-4-deoxy-β-L-arabinopyranosyloxyphosphinato)-2-deoxy-6-O-(2-deoxy-2-[(3R)-3-(dodecanoyloxy)tetradecanamido]-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-β-D-glucopyranosyl)-3-O-[(3R)
4-O-(4-amino-4-deoxy-β-L-arabinopyranosyloxyphosphinato)-2-deoxy-6-O-(2-deoxy-2-[(3R)-3-(dodecanoyloxy)tetradecanamido]-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-β-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphonato-α-D-glucopyranose
E. coli β-L-Ara4N-lipid A(2-)
β-L-Ara4N-lipid A
β-L-Ara4N-lipid A (E. coli)
More...

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 31
#H bond donors: 13
#Freely Rotating Bonds: 90
#Rule of 5 Violations: 4
ACD/LogP: 28.20
ACD/LogD (pH 5.5): 22.40
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 21.61
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 500 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


Advertisement