ChemSpider 2D Image | (4xi)-4-Acetamido-4,6-dideoxy-alpha-D-xylo-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-mannopyranuronosyl-(1->4)-2-acetamido-2-deoxy-1-O-{hydroxy[(hydroxy{[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)- 3,7,11,15,19,23,27,31,35,39,43-undecamethyl-2,6,10,14,18,22,26,30,34,38,42-tetratetracontaundecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-alpha-D-glucopyranose | C79H129N3O22P2

(4ξ)-4-Acetamido-4,6-dideoxy-α-D-xylo-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-β-D-mannopyranuronosyl-(1->4)-2-acetamido-2-deoxy-1-O-{hydroxy[(hydroxy{[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)- 3,7,11,15,19,23,27,31,35,39,43-undecamethyl-2,6,10,14,18,22,26,30,34,38,42-tetratetracontaundecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-α-D-glucopyranose

  • Molecular FormulaC79H129N3O22P2
  • Average mass1534.824 Da
  • Monoisotopic mass1533.854248 Da
  • ChemSpider ID35032433

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 14 of 15 defined stereocentres

More details:

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

(4ξ)-4-Acetamido-4,6-dideoxy-α-D-xylo-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-β-D-mannopyranuronosyl-(1->4)-2-acetamido-2-deoxy-1-O-{hydroxy[(hydroxy{[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)- 3,7,11,15,19,23,27,31,35,39,43-undecamethyl-2,6,10,14,18,22,26,30,34,38,42-tetratetracontaundecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-α-D-glucopyranose [ACD/IUPAC Name]
(4ξ)-4-Acetamido-4,6-didesoxy-α-D-xylo-hexopyranosyl-(1->4)-2-acetamido-2-desoxy-β-D-mannopyranuronosyl-(1->4)-2-acetamido-2-desoxy-1-O-{hydroxy[(hydroxy{[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38 E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyl-2,6,10,14,18,22,26,30,34,38,42-tetratetracontaundecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-α-D-glucopyranose [German] [ACD/IUPAC Name]
(4ξ)-4-Acétamido-4,6-didésoxy-α-D-xylo-hexopyranosyl-(1->4)-2-acétamido-2-désoxy-β-D-mannopyranuronosyl-(1->4)-2-acétamido-2-désoxy-1-O-{hydroxy[(hydroxy{[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38 E)-3,7,11,15,19,23,27,31,35,39,43-undécaméthyl-2,6,10,14,18,22,26,30,34,38,42-tétratétracontaundécaén-1-yl]oxy}phosphoryl)oxy]phosphoryl}-α-D-glucopyranose [French] [ACD/IUPAC Name]
α-D-Glucopyranose, O(4ξ)-4-(acetylamino)-4,6-dideoxy-α-D-xylo-hexopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-β-D-mannopyranuronosyl-(1->4)-2-(acetylamino)-2-deoxy-1-O-[hydroxy[[hydroxy[[(2 E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyl-2,6,10,14,18,22,26,30,34,38,42-tetratetracontaundecaen-1-yl]oxy]phosphinyl]oxy]phosphinyl]- [ACD/Index Name]
(2S,3S,4R,5S,6R)-5-acetamido-3-{[(2R,3R,4S,6R)-5-acetamido-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-6-{[hydroxy({hydroxy[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraco
(2S,3S,4R,5S,6R)-5-acetamido-3-{[(2R,3R,4S,6R)-5-acetamido-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-6-{[hydroxy({hydroxy[(3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl)oxy]phosphoryl}oxy)phosphoryl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxyoxane-2-carboxylic acid
C55-PP-GlcNAc-ManNAcA-Fuc4NAc
lipid III
ManNAcA-GlcNAc-Fuc4NAc-PP-lipid
ManNAcA-GlcNAc-Fuc4NAc-pyrophosphorylundecaprenol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.562
Molar Refractivity: 409.0±0.4 cm3
#H bond acceptors: 25
#H bond donors: 11
#Freely Rotating Bonds: 46
#Rule of 5 Violations: 4
ACD/LogP: 18.50
ACD/LogD (pH 5.5): 7.63
ACD/BCF (pH 5.5): 15637.87
ACD/KOC (pH 5.5): 817.68
ACD/LogD (pH 7.4): 7.62
ACD/BCF (pH 7.4): 15267.26
ACD/KOC (pH 7.4): 798.30
Polar Surface Area: 394 Å2
Polarizability: 162.1±0.5 10-24cm3
Surface Tension: 55.7±5.0 dyne/cm
Molar Volume: 1261.3±5.0 cm3

Click to predict properties on the Chemicalize site


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