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-(4-ammoniob utyl)-13-carboxylato-2,5,16-trimethyl-4,7,10 | C94H153N8O26P2

(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-(4-ammoniob utyl)-13-carboxylato-2,5,16-trimethyl-4,7,10

  • Molecular FormulaC94H153N8O26P2
  • Average mass1873.208 Da
  • Monoisotopic mass1872.038818 Da
  • ChemSpider ID26331797

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

    defined stereocentres - 16 of 16 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-(4-ammoniob utyl)-13-carboxylato-2,5,16-trimethyl-4,7,10 [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-(4-ammoniob utyl)-13-carboxylato-2,5,16-trimethyl-4,7,10 [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-(4-ammoniob utyl)-13-carboxylato-2,5,16-triméthyl-4,7,10 [French] [ACD/IUPAC Name]
[GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-γ-D-Glu-L-Lys-D-Ala-D-Ala)]n-diphospho-ditrans,octacis-undecaprenol
[GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-γ-D-Glu-L-Lys-D-Ala-D-Ala)]n-diphospho-ditrans,octacis-undecaprenol polyanion
[GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-γ-D-Glu-L-Lys-D-Ala-D-Ala)]n-diphospho-ditrans,polycis-undecaprenol polyanion
N-acetyl-muramoyl-(pentapeptide)-N-acetylglucosamine-diphosphoundecaprenol
-D-glutamyl-L-lysyl-D-alanyl-D-alanine
GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-γ-D-Glu-L-Lys-D-Ala-D-Ala)-diphospho-di-trans,octa-cis-undecaprenol
GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-γ-D-Glu-L-Lys-D-Ala-D-Ala)-diphospho-ditrans-octacis-undecaprenol
More...
  • Miscellaneous

    • Chemical Class:

      A polyanionic polymer obtained by deprotonation of the diphosphate and carboxy groups of [GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala)]n-diphospho-ditrans,polycis-undecaprenol; major species at pH 7.3. ChEBI CHEBI:78435
      The organophosphate oxoanion of overall charge -3 formed from lipid II [undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-al; anyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine] at pH 7.3. ChEBI CHEBI:60033
      The organophosphate oxoanion of overall charge -3 formed from lipid II [undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine] at pH 7.3. ChEBI CHEBI:60033

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: 34
#H bond donors: 17
#Freely Rotating Bonds: 63
#Rule of 5 Violations: 4
ACD/LogP: 17.33
ACD/LogD (pH 5.5): 5.21
ACD/BCF (pH 5.5): 262.80
ACD/KOC (pH 5.5): 52.48
ACD/LogD (pH 7.4): 5.18
ACD/BCF (pH 7.4): 243.22
ACD/KOC (pH 7.4): 48.57
Polar Surface Area: 557 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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