ChemSpider 2D Image | (6R)-3-Deoxy-6-[(1R)-1,2-dihydroxyethyl]-beta-L-erythro-hex-2-ulopyranonosyl-(2->4)-(6R)-3-deoxy-6-[(1R)-1,2-dihydroxyethyl]-beta-L-erythro-hex-2-ulopyranonosyl-(2->6)-2-deoxy-2-({(3R)-3-[(9Z)-9-hexad ecenoyloxy]tetradecanoyl}amino)-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino} -1-O-phosphono-alpha-D-glucopyranose | C114H208N2O39P2

(6R)-3-Deoxy-6-[(1R)-1,2-dihydroxyethyl]-β-L-erythro-hex-2-ulopyranonosyl-(2->4)-(6R)-3-deoxy-6-[(1R)-1,2-dihydroxyethyl]-β-L-erythro-hex-2-ulopyranonosyl-(2->6)-2-deoxy-2-({(3R)-3-[(9Z)-9-hexad ecenoyloxy]tetradecanoyl}amino)-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-β-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino} -1-O-phosphono-α-D-glucopyranose

  • Molecular FormulaC114H208N2O39P2
  • Average mass2292.809 Da
  • Monoisotopic mass2291.383057 Da
  • ChemSpider ID26332271

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 24 of 24 defined stereocentres

More details:

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

(6R)-3-Deoxy-6-[(1R)-1,2-dihydroxyethyl]-β-L-erythro-hex-2-ulopyranonosyl-(2->4)-(6R)-3-deoxy-6-[(1R)-1,2-dihydroxyethyl]-β-L-erythro-hex-2-ulopyranonosyl-(2->6)-2-deoxy-2-({(3R)-3-[(9Z)-9-hexad ;ecenoyloxy]tetradecanoyl}amino)-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-β-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino} 
-1-O-phosphono-α-D-glucopyranose [ACD/IUPAC Name]
(6R)-3-Desoxy-6-[(1R)-1,2-dihydroxyethyl]-β-L-erythro-hex-2-ulopyranonosyl-(2->4)-(6R)-3-desoxy-6-[(1R)-1,2-dihydroxyethyl]-β-L-erythro-hex-2-ulopyranonosyl-(2->6)-2-desoxy-2-({(3R)-3-[(9Z)-9-he ;xadecenoyloxy]tetradecanoyl}amino)-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-β-D-glucopyranosyl-(1->6)-2-desoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]am 
ino}-1-O-phosphono-α-D-glucopyranose [German] [ACD/IUPAC Name]
(6R)-3-Désoxy-6-[(1R)-1,2-dihydroxyéthyl]-β-L-érythro-hex-2-ulopyranonosyl-(2->4)-(6R)-3-désoxy-6-[(1R)-1,2-dihydroxyéthyl]-β-L-érythro-hex-2-ulopyranonosyl-(2->6)-2-désoxy-2-({(3R)-3-[(9Z)-9-he ;xadecenoyloxy]tetradecanoyl}amino)-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-β-D-glucopyranosyl-(1->6)-2-désoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]am 
ino}-1-O-phosphono-α-D-glucopyranose [French] [ACD/IUPAC Name]
α-D-Glucopyranose, O-3-deoxy-α-D-manno-2-octulopyranonosyl-(2->4)-O-3-deoxy-α-D-manno-2-octulopyranonosyl-(2->6)-O-2-deoxy-2-[[(3R)-1-oxo-3-[[(9Z)-1-oxo-9-hexadecen-1-yl]oxy]tetradecyl]ami no]-3-O-[(3R)-1-oxo-3-[(1-oxotetradecyl)oxy]tetradecyl]-4-O-phosphono-β-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxy-1-oxotetradecyl]-2-[[(3R)-3-hydroxy-1-oxotetradecyl]amino]-, 1-(dihydroge n phosphate) [ACD/Index Name]
(KDO)2-(palmitoleoyl-myristoyl)-lipid A
3-deoxy-α-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-α-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-({(3R)-3-[(9Z)-hexadec-9-enoyloxy]tetradecanoyl}amino)-4-O-phosphono-3-O-[(3R)-3-(tetradec
3-deoxy-α-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-α-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-({(3R)-3-[(9Z)-hexadec-9-enoyloxy]tetradecanoyl}amino)-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-β-D-glucopyranosyl-(1->;6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-α-D-glucopyranose
anoyloxy)tetradecanoyl]-β-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-α-D-glucopyranose
  • Miscellaneous

    • Chemical Class:

      A lipid A derivative, comprising lipid A glycosylated with two 3-deoxy-<stereo>D</stereo>-<stereo>manno</stereo>-octulosonic acid (KDO) residues and having the dodecanoyl group replaced by palmitoleoy l. ChEBI CHEBI:61556
      A lipid A derivative, comprising lipid A glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues and having the dodecanoyl group replaced by palmitoleoy; l. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:61556
      A lipid A derivative, comprising lipid A glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues and having the dodecanoyl group replaced by palmitoleoyl. ChEBI CHEBI:61556

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: 1.550
Molar Refractivity: 590.2±0.4 cm3
#H bond acceptors: 41
#H bond donors: 18
#Freely Rotating Bonds: 101
#Rule of 5 Violations: 4
ACD/LogP: 29.51
ACD/LogD (pH 5.5): 18.82
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 17.15
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 6281836.50
Polar Surface Area: 658 Å2
Polarizability: 234.0±0.5 10-24cm3
Surface Tension: 61.6±5.0 dyne/cm
Molar Volume: 1853.7±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement