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-[(9E)-9-hexadecenoyloxy]tetradecanoyl}amino)-4-O-phosphonato-3-O-[3-(t etradecanoyloxy)tetradecanoyl]hexopyranosyl-(1->6)-2-deoxy-3-O-(3-hydroxytetradecanoyl)-2-[(3-hydroxytetradecanoyl)amino]-1-O-phosphonatohexopyranose | C114H202N2O39P2

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-[(9E)-9-hexadecenoyloxy]tetradecanoyl}amino)-4-O-phosphonato-3-O-[3-(t etradecanoyloxy)tetradecanoyl]hexopyranosyl-(1->6)-2-deoxy-3-O-(3-hydroxytetradecanoyl)-2-[(3-hydroxytetradecanoyl)amino]-1-O-phosphonatohexopyranose

  • Molecular FormulaC114H202N2O39P2
  • Average mass2286.764 Da
  • Monoisotopic mass2285.339355 Da
  • ChemSpider ID24785604

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

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-[(9E)-9-hexadecenoyloxy]tetradecanoyl}amino)-4-O-phosphonato-3-O-[3-(t etradecanoyloxy)tetradecanoyl]hexopyranosyl-(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-[(9E)-9-hexadecenoyloxy]tetradecanoyl}amino)-4-O-phosphonato-3-O-[3 -(tetradecanoyloxy)tetradecanoyl]hexopyranosyl-(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-[(9E)-9-hexadecenoyloxy]tetradecanoyl}amino)-4-O-phosphonato-3-O-[3 -(tetradecanoyloxy)tetradecanoyl]hexopyranosyl-(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-2-[[1-oxo-3-[[(9E)-1-oxo-9-hexadecen-1-yl]oxy]tetradecyl]amino]-3-O-[1-oxo-3-[(1-oxotetradecyl)oxy]te tradecyl]-4-O-phosphonohexopyranosyl-(1->6)-2-deoxy-3-O-(3-hydroxy-1-oxotetradecyl)-2-[(3-hydroxy-1-oxotetradecyl)amino]-, 1-(dihydrogen phosphate), ion(6-) [ACD/Index Name]
cold adapted KDO(2)-lipid (A)*KDO2-(palmitoleoyl-myristoyl)-lipid A
KDO2-lipid A, cold adapted

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#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: 675 Å2
Polarizability:
Surface Tension:
Molar Volume:

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