ChemSpider 2D Image | 3-Deoxy-6-(1,2-dihydroxyethyl)hex-2-ulopyranonosyl-(2->4)-3-deoxy-6-(1,2-dihydroxyethyl)hex-2-ulopyranonosyl-(2->6)-2-deoxy-2-{[3-(dodecanoyloxy)tetradecanoyl]amino}-3-O-(3-hydroxytetradecanoyl)-4-O-p hosphonatohexopyranosyl-(1->6)-2-deoxy-3-O-(3-hydroxytetradecanoyl)-2-[(3-hydroxytetradecanoyl)amino]-1-O-phosphonatohexopyranose | C96H170N2O38P2

3-Deoxy-6-(1,2-dihydroxyethyl)hex-2-ulopyranonosyl-(2->4)-3-deoxy-6-(1,2-dihydroxyethyl)hex-2-ulopyranonosyl-(2->6)-2-deoxy-2-{[3-(dodecanoyloxy)tetradecanoyl]amino}-3-O-(3-hydroxytetradecanoyl)-4-O-p hosphonatohexopyranosyl-(1->6)-2-deoxy-3-O-(3-hydroxytetradecanoyl)-2-[(3-hydroxytetradecanoyl)amino]-1-O-phosphonatohexopyranose

  • Molecular FormulaC96H170N2O38P2
  • Average mass2022.318 Da
  • Monoisotopic mass2021.093994 Da
  • ChemSpider ID24785336

  • Charge - Charge

More details:

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

3-Deoxy-6-(1,2-dihydroxyethyl)hex-2-ulopyranonosyl-(2->4)-3-deoxy-6-(1,2-dihydroxyethyl)hex-2-ulopyranonosyl-(2->6)-2-deoxy-2-{[3-(dodecanoyloxy)tetradecanoyl]amino}-3-O-(3-hydroxytetradecanoyl)-4-O-p hosphonatohexopyranosyl-(1->6)-2-deoxy-3-O-(3-hydroxytetradecanoyl)-2-[(3-hydroxytetradecanoyl)amino]-1-O-phosphonatohexopyranose [ACD/IUPAC Name]
3-Desoxy-6-(1,2-dihydroxyethyl)hex-2-ulopyranonosyl-(2->4)-3-desoxy-6-(1,2-dihydroxyethyl)hex-2-ulopyranonosyl-(2->6)-2-desoxy-2-{[3-(dodecanoyloxy)tetradecanoyl]amino}-3-O-(3-hydroxytetradecanoyl)-4- O-phosphonatohexopyranosyl-(1->6)-2-desoxy-3-O-(3-hydroxytetradecanoyl)-2-[(3-hydroxytetradecanoyl)amino]-1-O-phosphonatohexopyranose [German] [ACD/IUPAC Name]
3-Désoxy-6-(1,2-dihydroxyéthyl)hex-2-ulopyranonosyl-(2->4)-3-désoxy-6-(1,2-dihydroxyéthyl)hex-2-ulopyranonosyl-(2->6)-2-désoxy-2-{[3-(dodecanoyloxy)tetradecanoyl]amino}-3-O-(3-hydroxytetradecanoyl)-4- O-phosphonatohexopyranosyl-(1->6)-2-désoxy-3-O-(3-hydroxytetradecanoyl)-2-[(3-hydroxytetradecanoyl)amino]-1-O-phosphonatohexopyranose [French] [ACD/IUPAC Name]
Hexopyranose, O-3-deoxy-2-octulopyranonosyl-(2->4)-O-3-deoxy-2-octulopyranonosyl-(2->6)-O--2-deoxy-3-O-(3-hydroxy-1-oxotetradecyl)-2-[[1-oxo-3-[(1-oxododecyl)oxy]tetradecyl]amino]-4-O-phosphonohexopyr anosyl-(1->6)-2-deoxy-3-O-(3-hydroxy-1-oxotetradecyl)-2-[(3-hydroxy-1-oxotetradecyl)amino]-, 1-(dihydrogen phosphate), ion(6-) [ACD/Index Name]
KDO2-(lauroyl)-lipid IVA
lauroyl-KDO2-lipid IV (A)

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

Density:
Boiling Point:
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Index of Refraction:
Molar Refractivity:
#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: 669 Å2
Polarizability:
Surface Tension:
Molar Volume:

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