ChemSpider 2D Image | 3-Deoxy-6-(1,2-dihydroxyethyl)hex-2-ulopyranonosyl-(2->4)-3-deoxy-6-(1,2-dihydroxyethyl)hex-2-ulopyranonosyl-(2->6)-2-deoxy-2-{[3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphono-3-O-[3-(tetradecanoy loxy)tetradecanoyl]hexopyranosyl-(1->6)-2-deoxy-3-O-(3-hydroxytetradecanoyl)-2-[(3-hydroxytetradecanoyl)amino]-1-O-phosphonohexopyranose | C110H202N2O39P2

3-Deoxy-6-(1,2-dihydroxyethyl)hex-2-ulopyranonosyl-(2->4)-3-deoxy-6-(1,2-dihydroxyethyl)hex-2-ulopyranonosyl-(2->6)-2-deoxy-2-{[3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphono-3-O-[3-(tetradecanoy loxy)tetradecanoyl]hexopyranosyl-(1->6)-2-deoxy-3-O-(3-hydroxytetradecanoyl)-2-[(3-hydroxytetradecanoyl)amino]-1-O-phosphonohexopyranose

  • Molecular FormulaC110H202N2O39P2
  • Average mass2238.719 Da
  • Monoisotopic mass2237.335938 Da
  • ChemSpider ID98645335

  • defined stereocentres - 24 of 24 defined stereocentres

More details:

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

3-Deoxy-6-(1,2-dihydroxyethyl)hex-2-ulopyranonosyl-(2->4)-3-deoxy-6-(1,2-dihydroxyethyl)hex-2-ulopyranonosyl-(2->6)-2-deoxy-2-{[3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphono-3-O-[3-(tetradecanoy loxy)tetradecanoyl]hexopyranosyl-(1->6)-2-deoxy-3-O-(3-hydroxytetradecanoyl)-2-[(3-hydroxytetradecanoyl)amino]-1-O-phosphonohexopyranose [ACD/IUPAC Name]
3-Desoxy-6-(1,2-dihydroxyethyl)hex-2-ulopyranonosyl-(2->4)-3-desoxy-6-(1,2-dihydroxyethyl)hex-2-ulopyranonosyl-(2->6)-2-desoxy-2-{[3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphono-3-O-[3-(tetradeca noyloxy)tetradecanoyl]hexopyranosyl-(1->6)-2-desoxy-3-O-(3-hydroxytetradecanoyl)-2-[(3-hydroxytetradecanoyl)amino]-1-O-phosphonohexopyranose [German] [ACD/IUPAC Name]
3-Désoxy-6-(1,2-dihydroxyéthyl)hex-2-ulopyranonosyl-(2->4)-3-désoxy-6-(1,2-dihydroxyéthyl)hex-2-ulopyranonosyl-(2->6)-2-désoxy-2-{[3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphono-3-O-[3-(tetradeca noyloxy)tetradecanoyl]hexopyranosyl-(1->6)-2-désoxy-3-O-(3-hydroxytetradecanoyl)-2-[(3-hydroxytetradecanoyl)amino]-1-O-phosphonohexopyranose [French] [ACD/IUPAC Name]
Hexopyranose, O-3-deoxy-2-octulopyranonosyl-(2->4)-O-3-deoxy-2-octulopyranonosyl-(2->6)-O--2-deoxy-2-[[1-oxo-3-[(1-oxododecyl)oxy]tetradecyl]amino]-3-O-[1-oxo-3-[(1-oxotetradecyl)oxy]tetradecyl]-4-O-p hosphonohexopyranosyl-(1->6)-2-deoxy-3-O-(3-hydroxy-1-oxotetradecyl)-2-[(3-hydroxy-1-oxotetradecyl)amino]-, 1-(dihydrogen phosphate) [ACD/Index Name]
1246298-62-3 [RN]
Di[3-deoxy-D-manno-octulosonyl]-lipid A (ammonium salt)
Kdo2-Lipid A (KLA)
Kdo2-LipidA
KLA

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: 1.549
Molar Refractivity: 571.7±0.4 cm3
#H bond acceptors: 41
#H bond donors: 18
#Freely Rotating Bonds: 98
#Rule of 5 Violations: 4
ACD/LogP: 27.90
ACD/LogD (pH 5.5): 17.90
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 16.23
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1991546.88
Polar Surface Area: 658 Å2
Polarizability: 226.6±0.5 10-24cm3
Surface Tension: 62.1±5.0 dyne/cm
Molar Volume: 1797.1±5.0 cm3

Click to predict properties on the Chemicalize site


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