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Search term: OXJNZXDFVLDLEI-MBCYCBSHSA-J (Found by InChIKey (full match))

ChemSpider 2D Image | (2R,5R,8S,13R,16S,19R)-19-{[(2R,3R,4R,5S,6R)-3-Acetamido-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6-(hydroxymethyl)-2-({[({[(2Z,6Z,10Z,14Z,18Z,22Z,
26Z,30Z,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}phosphinato)oxy]phosphinato}oxy)tetrahydro-2H-pyran-4-yl]oxy}-8-[(4R)-4-amm
onio-4-carboxylatobutyl]-13-carboxylato-2,5, | C95H152N8O28P2

(2R,5R,8S,13R,16S,19R)-19-{[(2R,3R,4R,5S,6R)-3-Acetamido-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6-(hydroxymethyl)-2-({[({[(2Z,6Z,10Z,14Z,18Z,22Z, 26Z,30Z,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}phosphinato)oxy]phosphinato}oxy)tetrahydro-2H-pyran-4-yl]oxy}-8-[(4R)-4-amm onio-4-carboxylatobutyl]-13-carboxylato-2,5,

  • Molecular FormulaC95H152N8O28P2
  • Average mass1916.210 Da
  • Monoisotopic mass1915.021362 Da
  • ChemSpider ID31150276
  • Charge - Charge

    Double-bond stereo - Double-bond stereo

    defined stereocentres - 17 of 17 defined stereocentres


More details:






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

(2R,5R,8S,13R,16S,19R)-19-{[(2R,3R,4R,5S,6R)-3-Acetamido-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6-(hydroxymethyl)-2-({[({[(2Z,6Z,10Z,14Z,18Z,22Z, 26Z,30Z,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}phosphinato)oxy]phosphinato}oxy)tetrahydro-2H-pyran-4-yl]oxy}-8-[(4R)-4-amm onio-4-carboxylatobutyl]-13-carboxylato-2,5, [ACD/IUPAC Name]
(2R,5R,8S,13R,16S,19R)-19-{[(2R,3R,4R,5S,6R)-3-Acetamido-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6-(hydroxymethyl)-2-({[({[(2Z,6Z,10Z,14Z,18Z,22Z, 26Z,30Z,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}phosphinato)oxy]phosphinato}oxy)tetrahydro-2H-pyran-4-yl]oxy}-8-[(4R)-4-amm onio-4-carboxylatobutyl]-13-carboxylato-2,5, [German] [ACD/IUPAC Name]
(2R,5R,8S,13R,16S,19R)-19-{[(2R,3R,4R,5S,6R)-3-Acétamido-5-{[(2S,3R,4R,5S,6R)-3-acétamido-4,5-dihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-yl]oxy}-6-(hydroxyméthyl)-2-({[({[(2Z,6Z,10Z,14Z,18Z,22Z, 26Z,30Z,34E,38E)-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}phosphinato)oxy]phosphinato}oxy)tétrahydro-2H-pyran-4-yl]oxy}-8-[(4R)-4-amm onio-4-carboxylatobutyl]-13-carboxylato-2,5, [French] [ACD/IUPAC Name]
N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminopimelyl-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine
undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-γ-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine(4-)
  • Miscellaneous
    • Chemical Class:

      The organophosphate oxoanion of overall charge -4 being the major microspecies of undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-ala nyl-D-alanine present at pH 7.3. ChEBI CHEBI:61388

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 36
#H bond donors: 18
#Freely Rotating Bonds: 64
#Rule of 5 Violations: 4
ACD/LogP: 16.78
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 14.43
ACD/KOC (pH 5.5): 3.42
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 13.31
ACD/KOC (pH 7.4): 3.15
Polar Surface Area: 597 Å2
Polarizability:
Surface Tension:
Molar Volume:

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