ChemSpider 2D Image | (KDO)2-(lauroyl)-lipid IVA | C96H176N2O38P2

(KDO)2-(lauroyl)-lipid IVA

  • Molecular FormulaC96H176N2O38P2
  • Average mass2028.363 Da
  • Monoisotopic mass2027.137573 Da
  • ChemSpider ID26333134

  • 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-(dodecanoylox ;y)tetradecanoyl]amino}-3-O-[(3R)-3-hydroxytetradecanoyl]-4-O-phosphono-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-(dodecanoy ;loxy)tetradecanoyl]amino}-3-O-[(3R)-3-hydroxytetradecanoyl]-4-O-phosphono-β-D-glucopyranosyl-(1->6)-2-desoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-a 
lpha-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-(dodecanoy ;loxy)tetradecanoyl]amino}-3-O-[(3R)-3-hydroxytetradecanoyl]-4-O-phosphono-β-D-glucopyranosyl-(1->6)-2-désoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-a 
lpha-D-glucopyranose [French] [ACD/IUPAC Name]
(KDO)2-(lauroyl)-lipid IVA
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-3-O-[(3R)-3-hydroxy-1-oxotetradecyl]-2-[[(3R)-1-oxo-3-[(1-oxodode cyl)oxy]tetradecyl]amino]-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 phosphate) [ACD/Index Name]
3-deoxy-α-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-α-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-(dodecanoyloxy)tetradecanamido]-4-O-phosphono-be
3-deoxy-α-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-α-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-(dodecanoyloxy)tetradecanamido]-4-O-phosphono-β-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphono-α-D-glucopyranose
Lauroyl-KDO2-lipid IV(A)
ta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphono-α-D-glucopyranose

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: 1.558
Molar Refractivity: 506.6±0.4 cm3
#H bond acceptors: 40
#H bond donors: 19
#Freely Rotating Bonds: 84
#Rule of 5 Violations: 4
ACD/LogP: 20.18
ACD/LogD (pH 5.5): 10.18
ACD/BCF (pH 5.5): 710646.44
ACD/KOC (pH 5.5): 5849.27
ACD/LogD (pH 7.4): 8.52
ACD/BCF (pH 7.4): 15327.54
ACD/KOC (pH 7.4): 126.16
Polar Surface Area: 652 Å2
Polarizability: 200.8±0.5 10-24cm3
Surface Tension: 66.0±5.0 dyne/cm
Molar Volume: 1570.3±5.0 cm3

Click to predict properties on the Chemicalize site


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