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<INCHI_KEY> XNYUHCDJIRFEJF-LIOVHSHWSA-F > <FORMULA> C124H219N2O54P3 > <MOLECULAR_WEIGHT> 2694.9679 > <EXACT_MASS> 2693.366504142 > <JCHEM_ACCEPTOR_COUNT> 49 > <JCHEM_AVERAGE_POLARIZABILITY> 288.40668169674666 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 19 > <JCHEM_FORMAL_CHARGE> -8 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R,4R,5R,6R)-4-{[2-carboxylato-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxan-2-yl]oxy}-6-[(1R)-1,2-dihydroxyethyl]-5-{[(3S,4S,5R)-6-[(1S)-1,2-dihydroxyethyl]-4-{[(3S,4R,5S)-6-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-5-(phosphonatooxy)oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-2-{[(2R,3S,4R,5R,6R)-5-{[(3R)-3-(dodecanoyloxy)-1-oxidotetradecylidene]amino}-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-{[(3R)-3-hydroxy-1-oxidotetradecylidene]amino}-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-3-(phosphonatooxy)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}oxane-2-carboxylate > <ALOGPS_LOGP> 3.58 > <JCHEM_LOGP> 17.715863127 > <ALOGPS_LOGS> -4.18 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> -7 > <JCHEM_PKA> 0.8735610923576189 > <JCHEM_PKA_STRONGEST_ACIDIC> 0.38263645803619006 > <JCHEM_POLAR_SURFACE_AREA> 913.3400000000003 > <JCHEM_REFRACTIVITY> 690.5494000000009 > <JCHEM_ROTATABLE_BOND_COUNT> 108 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.87e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R,4R,5R,6R)-4-{[2-carboxylato-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxan-2-yl]oxy}-6-[(1R)-1,2-dihydroxyethyl]-5-{[(3S,4S,5R)-6-[(1S)-1,2-dihydroxyethyl]-4-{[(3S,4R,5S)-6-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-5-(phosphonatooxy)oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-2-{[(2R,3S,4R,5R,6R)-5-{[(3R)-3-(dodecanoyloxy)-1-oxidotetradecylidene]amino}-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-{[(3R)-3-hydroxy-1-oxidotetradecylidene]amino}-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-3-(phosphonatooxy)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}oxane-2-carboxylate > <JCHEM_VEBER_RULE> 0 > <MET_ID> ECMDB21350 > <GENERIC_NAME> Phospho-heptosyl-heptosyl-kdo2-lipidA $$$$