ChemSpider 2D Image | beta-L-Ara4N-lipid A (E. coli) | C99H187N3O28P2

β-L-Ara4N-lipid A (E. coli)

  • Molecular FormulaC99H187N3O28P2
  • Average mass1929.495 Da
  • Monoisotopic mass1928.277588 Da
  • ChemSpider ID21865449

  • defined stereocentres - 18 of 18 defined stereocentres

More details:

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

(2R,3S,4R,5R,6R)-2-({[(2R,3R,4R,5S,6R)-5-{[{[(2R,3R,4S,5S)-5-Amino-3,4-dihydroxytetrahydro-2H-pyran-2-yl]oxy}(hydroxy)phosphoryl]oxy}-3-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-6-(hydroxymethyl)-4 -{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}tetrahydro-2H-pyran-2-yl]oxy}methyl)-3-hydroxy-5-{[(3R)-3-hydroxytetradecanoyl]amino}-6-(phosphonooxy)tetrahydro-2H-pyran-4-yl (3R)-3-hydroxytetradecanoat e [ACD/IUPAC Name]
(2R,3S,4R,5R,6R)-2-({[(2R,3R,4R,5S,6R)-5-{[{[(2R,3R,4S,5S)-5-Amino-3,4-dihydroxytetrahydro-2H-pyran-2-yl]oxy}(hydroxy)phosphoryl]oxy}-3-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-6-(hydroxymethyl)-4 -{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}tetrahydro-2H-pyran-2-yl]oxy}methyl)-3-hydroxy-5-{[(3R)-3-hydroxytetradecanoyl]amino}-6-(phosphonooxy)tetrahydro-2H-pyran-4-yl-(3R)-3-hydroxytetradecanoat [German] [ACD/IUPAC Name]
(3R)-3-Hydroxytétradécanoate de (2R,3S,4R,5R,6R)-2-({[(2R,3R,4R,5S,6R)-5-{[{[(2R,3R,4S,5S)-5-amino-3,4-dihydroxytétrahydro-2H-pyran-2-yl]oxy}(hydroxy)phosphoryl]oxy}-3-{[(3R)-3-(dodecanoyloxy)tetradec anoyl]amino}-6-(hydroxyméthyl)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}tétrahydro-2H-pyran-2-yl]oxy}méthyl)-3-hydroxy-5-{[(3R)-3-hydroxytetradecanoyl]amino}-6-(phosphonooxy)tétrahydro-2H-pyran- 4-yle [French] [ACD/IUPAC Name]
β-L-Ara4N-lipid A (E. coli)
(2R,3S,4R,5R,6R)-2-({[(2R,3R,4R,5S,6R)-5-{[{[(2R,3R,4S,5S)-5-amino-3,4-dihydroxytetrahydro-2H-pyran-2-yl]oxy}(hydroxy)phosphoryl]oxy}-3-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-6-(hydroxymethyl)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}tetrahydro-2H-pyran-2-yl]oxy}methyl)-3-hydroxy-5-{[(3R)-3-hydroxytetradecanoyl]amino}-6-(phosphonooxy)tetrahydro-2H-pyran-4-yl (3R)-3-hydroxytetradecanoate (non-preferred name)
4-O-[4-amino-4-deoxy-β-L-arabinopyranosyloxy(hydroxy)phosphoryl]-2-deoxy-6-O-(2-deoxy-2-[(3R)-3-(dodecanoyloxy)tetradecanamido]-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-β-D-glucopyranosyl)-3
4-O-[4-amino-4-deoxy-β-L-arabinopyranosyloxy(hydroxy)phosphoryl]-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-phosphono-α-D-glucopyranose
E. coli β-L-Ara4N-lipid A
EV3
-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphono-α-D-glucopyranose
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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: 1.530
Molar Refractivity: 512.1±0.4 cm3
#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: 490 Å2
Polarizability: 203.0±0.5 10-24cm3
Surface Tension: 54.6±5.0 dyne/cm
Molar Volume: 1658.4±5.0 cm3

Click to predict properties on the Chemicalize site


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