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Search term: HPDZKCJEWNZSML-YOZKHJKSSA-H (Found by InChIKey (skeleton match))

ChemSpider 2D Image | (6R)-3-Deoxy-6-[(1R)-1,2-dihydroxyethyl]-beta-L-erythro-hex-2-ulopyranonosyl-(2->4)-[(5R)-5-[(1S)-1,2-dihydroxyethyl]-alpha-D-lyxopyranosyl-(1->5)]-(6R)-3-deoxy-6-[(1R)-1,2-dihydroxyethyl]-beta-L-eryt
hro-hex-2-ulopyranonosyl-(2->6)-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydro
xytetradecanoyl]-2-{[(3R)-3-hydroxytetradeca | C117H214N2O45P2

(6R)-3-Deoxy-6-[(1R)-1,2-dihydroxyethyl]-β-L-erythro-hex-2-ulopyranonosyl-(2->4)-[(5R)-5-[(1S)-1,2-dihydroxyethyl]-α-D-lyxopyranosyl-(1->5)]-(6R)-3-deoxy-6-[(1R)-1,2-dihydroxyethyl]-β-L-eryt hro-hex-2-ulopyranonosyl-(2->6)-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-β-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydro xytetradecanoyl]-2-{[(3R)-3-hydroxytetradeca

  • Molecular FormulaC117H214N2O45P2
  • Average mass2430.885 Da
  • Monoisotopic mass2429.399414 Da
  • ChemSpider ID26332262
  • defined stereocentres - 30 of 30 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)-[(5R)-5-[(1S)-1,2-dihydroxyethyl]-α-D-lyxopyranosyl-(1->5)]-(6R)-3-deoxy-6-[(1R)-1,2-dihydroxyethyl]-β-L-eryt hro-hex-2-ulopyranonosyl-(2->6)-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-β-D-glucopyranosyl-(1->;6)-2-deoxy-3-O-[(3R)-3-hydro ;xytetradecanoyl]-2-{[(3R)-3-hydroxytetradeca [ACD/IUPAC Name]
(6R)-3-Desoxy-6-[(1R)-1,2-dihydroxyethyl]-β-L-erythro-hex-2-ulopyranonosyl-(2->4)-[(5R)-5-[(1S)-1,2-dihydroxyethyl]-α-D-lyxopyranosyl-(1->5)]-(6R)-3-desoxy-6-[(1R)-1,2-dihydroxyethyl]-β-L-er ythro-hex-2-ulopyranonosyl-(2->6)-2-desoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-β-D-glucopyranosyl-(1->6)-2-desoxy-3-O-[(3R)-3-h ;ydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetra [German] [ACD/IUPAC Name]
(6R)-3-Désoxy-6-[(1R)-1,2-dihydroxyéthyl]-β-L-érythro-hex-2-ulopyranonosyl-(2->4)-[(5R)-5-[(1S)-1,2-dihydroxyéthyl]-α-D-lyxopyranosyl-(1->5)]-(6R)-3-désoxy-6-[(1R)-1,2-dihydroxyéthyl]-β-L-ér ythro-hex-2-ulopyranonosyl-(2->6)-2-désoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-β-D-glucopyranosyl-(1->6)-2-désoxy-3-O-[(3R)-3-h ;ydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetra [French] [ACD/IUPAC Name]
α-D-Glucopyranose, O-3-deoxy-α-D-manno-2-octulopyranonosyl-(2->4)-O-[L-glycero-α-D-manno-heptopyranosyl-(1->5)]-O-3-deoxy-α-D-manno-2-octulopyranonosyl-(2->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-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxy-1-oxotetradecyl]-2-[[(3R)-3-hydroxy-1- oxotetradecyl]amino]-, 1-(dihydrogen phospha [ACD/Index Name]
3-deoxy-α-D-manno-oct-2-ulopyranonosyl-(2->4)-[L-glycero-α-D-manno-heptopyranosyl-(1->5)]-3-deoxy-α-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)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
heptosyl-(KDO)2-lipid A
L-α-D-Hep-(1->5)-[α-Kdo-(2->4)]-α-Kdo-(2->6)-lipid A
o}-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-glucop
yranose
  • Miscellaneous
    • Chemical Class:

      A lipid A derivative having an <stereo>L</stereo>-<stereo>alpha</stereo>-<stereo>D</stereo>-Hep-(1<arrow>right</arrow>5)-[<stereo>alpha</stereo>-Kdo-(2<arrow>right</arrow>4)]-<stereo>alpha</stereo>-Kd o moiety attached to the free primary hydroxy group of lipid A. ChEBI CHEBI:61528
      A lipid A derivative having an L-alpha-D-Hep-(1right5)-[alpha-Kdo-(2right4)]-alpha-Kd; o moiety attached to the free primary hydroxy group of lipid A. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:61528

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.560
Molar Refractivity: 611.6±0.4 cm3
#H bond acceptors: 47
#H bond donors: 22
#Freely Rotating Bonds: 102
#Rule of 5 Violations: 4
ACD/LogP: 27.70
ACD/LogD (pH 5.5): 16.86
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 15.19
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 538832.63
Polar Surface Area: 757 Å2
Polarizability: 242.5±0.5 10-24cm3
Surface Tension: 66.0±5.0 dyne/cm
Molar Volume: 1891.9±5.0 cm3

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