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->3)-(5R)-5-[(1S)-1,2-dihydroxyethyl]-alpha-D-lyxopyranosy l-(1->5)]-(6R)-3-deoxy-6-[(1R)-1,2-dihydroxyethyl]-beta-L-erythro-hex-2-ulopyranonosyl-(2->6)-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetrade canoyl]-beta-D-glucopyranosyl-(1->6)-2-deoxy | C124H226N2O51P2

(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->3)-(5R)-5-[(1S)-1,2-dihydroxyethyl]-α-D-lyxopyranosy l-(1->5)]-(6R)-3-deoxy-6-[(1R)-1,2-dihydroxyethyl]-β-L-erythro-hex-2-ulopyranonosyl-(2->6)-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetrade canoyl]-β-D-glucopyranosyl-(1->6)-2-deoxy

  • Molecular FormulaC124H226N2O51P2
  • Average mass2623.052 Da
  • Monoisotopic mass2621.462891 Da
  • ChemSpider ID26332259

  • defined stereocentres - 36 of 36 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->3)-(5R)-5-[(1S)-1,2-dihydroxyethyl]-α-D-lyxopyranosy l-(1->5)]-(6R)-3-deoxy-6-[(1R)-1,2-dihydroxyethyl]-β-L-erythro-hex-2-ulopyranonosyl-(2->6)-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetrade canoyl]-β-D-glucopyranosyl-(1->6)-2-deoxy [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->3)-(5R)-5-[(1S)-1,2-dihydroxyethyl]-α-D-lyxopyranos yl-(1->5)]-(6R)-3-desoxy-6-[(1R)-1,2-dihydroxyethyl]-β-L-erythro-hex-2-ulopyranonosyl-(2->6)-2-desoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetr adecanoyl]-β-D-glucopyranosyl-(1->6)-2-de [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->3)-(5R)-5-[(1S)-1,2-dihydroxyéthyl]-α-D-lyxopyranos yl-(1->5)]-(6R)-3-désoxy-6-[(1R)-1,2-dihydroxyéthyl]-β-L-érythro-hex-2-ulopyranonosyl-(2->6)-2-désoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetr adecanoyl]-β-D-glucopyranosyl-(1->6)-2-dé [French] [ACD/IUPAC Name]
α-D-Glucopyranose, O-3-deoxy-α-D-manno-2-octulopyranonosyl-(2->4)-O-[O-L-glycero-α-D-manno-heptopyranosyl-(1->3)-L-glycero-α-D-manno-heptopyranosyl-(1->5)]-O-3-deoxy-α-D-manno-2-oc
 tulopyranonosyl-(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-hydrox [ACD/Index Name]
(Hep)2-(KDO)2-lipid A
(heptosyl)2-(KDO)2-lipid A
3-deoxy-α-D-manno-oct-2-ulopyranonosyl-(2->4)-[L-glycero-α-D-manno-heptopyranosyl-(1->3)-L-glycero-α-D-manno-heptopyranosyl-(1->5)]-3-deoxy-α-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deox
L-α-D-Hep-(1->3)-L-α-D-Hep-(1->5)-[α-Kdo-(2->4)]-α-Kdo-(2->6)-lipid A
y-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-hydroxytet
  • Miscellaneous

    • Chemical Class:

      A lipid A derivative having an <stereo>L</stereo>-<stereo>alpha</stereo>-<stereo>D</stereo>-Hep-(1<arrow>right</arrow>3)-<stereo>L</stereo>-<stereo>alpha</stereo>-<stereo>D</stereo>-Hep-(1<arrow>righ t</arrow>5)-[<stereo>alpha</stereo>-Kdo-(2<arrow>right</arrow>4)]-<stereo>alpha</stereo>-Kdo attached to the free primary hydroxy group of lipid A. ChEBI CHEBI:61523
      A lipid A derivative having an L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo attached to the free primary hydroxy group of lipid A. ChEBI CHEBI:61523
      A lipid A derivative having an L-alpha-D-Hep-(1right3)-L-alpha-D-Hep-(1righ; t5)-[alpha-Kdo-(2right4)]-alpha-Kdo attached to the free primary hydroxy group of lipid A. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:61523

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.570
Molar Refractivity: 651.5±0.4 cm3
#H bond acceptors: 53
#H bond donors: 26
#Freely Rotating Bonds: 106
#Rule of 5 Violations: 4
ACD/LogP: 26.76
ACD/LogD (pH 5.5): 15.32
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 3632578.50
ACD/LogD (pH 7.4): 13.65
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 78349.08
Polar Surface Area: 857 Å2
Polarizability: 258.3±0.5 10-24cm3
Surface Tension: 69.7±5.0 dyne/cm
Molar Volume: 1986.5±5.0 cm3

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