ChemSpider 2D Image | 2-Deoxy-6-O-(2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphonato-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-(pa lmitoyloxy)tetradecanoyl]amino}-1-O-phosphonato-alpha-D-glucopyranose | C110H204N2O26P2

2-Deoxy-6-O-(2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphonato-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-β-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-(pa lmitoyloxy)tetradecanoyl]amino}-1-O-phosphonato-α-D-glucopyranose

  • Molecular FormulaC110H204N2O26P2
  • Average mass2032.744 Da
  • Monoisotopic mass2031.419922 Da
  • ChemSpider ID58145520

  • Charge - Charge

    defined stereocentres - 14 of 14 defined stereocentres

More details:

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

2-Deoxy-6-O-(2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphonato-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-β-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-(pa lmitoyloxy)tetradecanoyl]amino}-1-O-phosphonato-α-D-glucopyranose [ACD/IUPAC Name]
2-Desoxy-6-O-(2-desoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphonato-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-β-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-( palmitoyloxy)tetradecanoyl]amino}-1-O-phosphonato-α-D-glucopyranose [German] [ACD/IUPAC Name]
2-Désoxy-6-O-(2-désoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphonato-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-β-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-( palmitoyloxy)tetradecanoyl]amino}-1-O-phosphonato-α-D-glucopyranose [French] [ACD/IUPAC Name]
α-D-Glucopyranose, 2-deoxy-6-O-[2-deoxy-2-[[(3R)-1-oxo-3-[(1-oxododecyl)oxy]tetradecyl]amino]-3-O-[(3R)-1-oxo-3-[(1-oxotetradecyl)oxy]tetradecyl]-4-O-phosphono-β-D-glucopyranosyl]-3-O-[(3R)-3-h ydroxy-1-oxotetradecyl]-2-[[(3R)-1-oxo-3-[(1-oxohexadecyl)oxy]tetradecyl]amino]-, 1-(dihydrogen phosphate), ion(4-) [ACD/Index Name]
2-deoxy-6-O-(2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphonato-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-β-D-glucopyranosyl)-2-{[(3R)-3-(hexadecanoyloxy)tetradecanoyl]amino}-3-O-[(3R)-3-hydroxytetradecanoyl]-1-O-phosphonato-α-D-glucopyranose
hepta-acyl lipid A
hexadecanoyllipid A(4-)
palmitoyllipid A(4-)
  • Miscellaneous

    • Chemical Class:

      A lipid A oxoanion arising from deprotonation of the phosphate OH groups of palmitoyllipid A; major species at pH 7.3. ChEBI CHEBI:87048

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: 28
#H bond donors: 9
#Freely Rotating Bonds: 104
#Rule of 5 Violations: 4
ACD/LogP: 37.27
ACD/LogD (pH 5.5): 30.81
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 29.14
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 443 Å2
Polarizability:
Surface Tension:
Molar Volume:

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