ChemSpider 2D Image | (4xi)-3-Deoxy-6-[(1R)-1,2-dihydroxyethyl]-beta-L-glycero-hex-2-ulopyranonosyl-(2->4)-3-deoxy-6-[(1R)-1,2-dihydroxyethyl]-beta-L-erythro-hex-2-ulopyranonosyl-(2->6)-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)te tradecanoyl]amino}-3-O-[(3R)-3-hydroxytetradecanoyl]-4-O-phosphono-beta-D-threo-hexopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alph a-D-threo-hexopyranose | C96H176N2O38P2

(4ξ)-3-Deoxy-6-[(1R)-1,2-dihydroxyethyl]-β-L-glycero-hex-2-ulopyranonosyl-(2->4)-3-deoxy-6-[(1R)-1,2-dihydroxyethyl]-β-L-erythro-hex-2-ulopyranonosyl-(2->6)-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)te tradecanoyl]amino}-3-O-[(3R)-3-hydroxytetradecanoyl]-4-O-phosphono-β-D-threo-hexopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alph a-D-threo-hexopyranose

  • Molecular FormulaC96H176N2O38P2
  • Average mass2028.363 Da
  • Monoisotopic mass2027.137573 Da
  • ChemSpider ID24823199

  • defined stereocentres - 17 of 24 defined stereocentres

More details:

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

(4ξ)-3-Deoxy-6-[(1R)-1,2-dihydroxyethyl]-β-L-glycero-hex-2-ulopyranonosyl-(2->4)-3-deoxy-6-[(1R)-1,2-dihydroxyethyl]-β-L-erythro-hex-2-ulopyranonosyl-(2->6)-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)te tradecanoyl]amino}-3-O-[(3R)-3-hydroxytetradecanoyl]-4-O-phosphono-β-D-threo-hexopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alph ;a-D-threo-hexopyranose [ACD/IUPAC Name]
(4ξ)-3-Desoxy-6-[(1R)-1,2-dihydroxyethyl]-β-L-glycero-hex-2-ulopyranonosyl-(2->4)-3-desoxy-6-[(1R)-1,2-dihydroxyethyl]-β-L-erythro-hex-2-ulopyranonosyl-(2->6)-2-desoxy-2-{[(3R)-3-(dodecanoyloxy )tetradecanoyl]amino}-3-O-[(3R)-3-hydroxytetradecanoyl]-4-O-phosphono-β-D-threo-hexopyranosyl-(1->6)-2-desoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono- ;α-D-threo-hexopyranose [German] [ACD/IUPAC Name]
(4ξ)-3-Désoxy-6-[(1R)-1,2-dihydroxyéthyl]-β-L-glycéro-hex-2-ulopyranonosyl-(2->4)-3-désoxy-6-[(1R)-1,2-dihydroxyéthyl]-β-L-érythro-hex-2-ulopyranonosyl-(2->6)-2-désoxy-2-{[(3R)-3-(dodecanoyloxy )tetradecanoyl]amino}-3-O-[(3R)-3-hydroxytetradecanoyl]-4-O-phosphono-β-D-thréo-hexopyranosyl-(1->6)-2-désoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono- ;α-D-thréo-hexopyranose [French] [ACD/IUPAC Name]
α-D-threo-Hexopyranose, O-3-deoxy-α-D-threo-2-octulopyranonosyl-(2->4)-O(6ξ)-3-deoxy-α-D-lyxo-2-octulopyranonosyl-(2->6)-O-2-deoxy-3-O-[(3R)-3-hydroxy-1-oxotetradecyl]-2-[[(3R)-1-oxo-3-[( 1-oxododecyl)oxy]tetradecyl]amino]-4-O-phosphono-β-D-threo-hexopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxy-1-oxotetradecyl]-2-[[(3R)-3-hydroxy-1-oxotetradecyl]amino]-, 1-(dihydrogen phosphate) [ACD/Index Name]

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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