ChemSpider 2D Image | (6R)-3-Deoxy-6-(1,2-dihydroxyethyl)-beta-L-erythro-hex-2-ulopyranonosyl-(2->4)-(6R)-3-deoxy-6-[(1R)-1,2-dihydroxyethyl]-beta-L-erythro-hex-2-ulopyranonosyl-(2->6)-2-deoxy-2-({(3R)-3-[(9E)-9-hexadeceno
yloxy]tetradecanoyl}amino)-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-
phosphono-alpha-D-glucopyranose | C114H208N2O39P2

(6R)-3-Deoxy-6-(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-[(9E)-9-hexadeceno yloxy]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

  • Molecular FormulaC114H208N2O39P2
  • Average mass2292.809 Da
  • Monoisotopic mass2291.383057 Da
  • ChemSpider ID30777463
  • defined stereocentres - 24 of 24 defined stereocentres


More details:






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

(6R)-3-Deoxy-6-(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-[(9E)-9-hexadeceno ;yloxy]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 [ACD/IUPAC Name]
(6R)-3-Desoxy-6-(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-[(9E)-9-hexadec ;enoyloxy]tetradecanoyl}amino)-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-β-D-glucopyranosyl-(1->6)-2-desoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}- 
1-O-phosphono-α-D-glucopyranose [German] [ACD/IUPAC Name]
(6R)-3-Désoxy-6-(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-[(9E)-9-hexadec ;enoyloxy]tetradecanoyl}amino)-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-β-D-glucopyranosyl-(1->6)-2-désoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}- 
1-O-phosphono-α-D-glucopyranose [French] [ACD/IUPAC Name]
α-D-Glucopyranose, O-3-deoxy-β-L-gulo-2-octulopyranonosyl-(2->4)-O-3-deoxy-α-D-manno-2-octulopyranonosyl-(2->;6)-O-2-deoxy-2-[[(3R)-1-oxo-3-[[(9E)-1-oxo-9-hexadecen-1-yl]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 phosphate) [ACD/Index Name]
(2R,4R,5R,6R)-2-{[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-2-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-5-{[(3R)-1,3-dihydroxytetradecylidene]amino}-3-hydroxy-4-{[(3R)-3-hydroxytetradecanoyl]o
KDO2-lipid A, cold adapted
xy}-6-(phosphonooxy)oxan-2-yl]methoxy}-5-{[(3R)-3-(hexadec-9-enoyloxy)-1-hydroxytetradecylidene]amino}-3-(phosphonooxy)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}-5-hydroxyoxan-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1663.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 294.1±6.0 kJ/mol
Flash Point: 960.0±37.1 °C
Index of Refraction: 1.552
Molar Refractivity: 577.8±0.5 cm3
#H bond acceptors: 41
#H bond donors: 18
#Freely Rotating Bonds: 101
#Rule of 5 Violations: 4
ACD/LogP: 31.75
ACD/LogD (pH 5.5): 19.71
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 18.03
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 665 Å2
Polarizability: 229.0±0.5 10-24cm3
Surface Tension: 49.7±7.0 dyne/cm
Molar Volume: 1808.7±7.0 cm3

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