ChemSpider 2D Image | (2R,5R,8S,13R,16S,19R)-19-{[(2R,3R,4R,5S,6R)-3-Acetamido-5-hydroxy-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-2,6,10,14,18,22,26,30,3 4,38,42-tetratetracontaundecaen-1-yl]oxy}phosphinato)oxy]phosphinato}oxy)tetrahydro-2H-pyran-4-yl]oxy}-8-[(4R)-4-ammonio-4-carboxylatobutyl]-13-carboxylato-2,5,16-trimethyl-4,7,10,15,18-pentaoxo-3,6,9 ,14,17-pentaazaicosan-1-oate | C87H139N7O23P2

(2R,5R,8S,13R,16S,19R)-19-{[(2R,3R,4R,5S,6R)-3-Acetamido-5-hydroxy-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-2,6,10,14,18,22,26,30,3 4,38,42-tetratetracontaundecaen-1-yl]oxy}phosphinato)oxy]phosphinato}oxy)tetrahydro-2H-pyran-4-yl]oxy}-8-[(4R)-4-ammonio-4-carboxylatobutyl]-13-carboxylato-2,5,16-trimethyl-4,7,10,15,18-pentaoxo-3,6,9 ,14,17-pentaazaicosan-1-oate

  • Molecular FormulaC87H139N7O23P2
  • Average mass1713.017 Da
  • Monoisotopic mass1711.941895 Da
  • ChemSpider ID26332213

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

    defined stereocentres - 12 of 12 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-hydroxy-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-2,6,10,14,18,22,26,30,3 4,38,42-tetratetracontaundecaen-1-yl]oxy}phosphinato)oxy]phosphinato}oxy)tetrahydro-2H-pyran-4-yl]oxy}-8-[(4R)-4-ammonio-4-carboxylatobutyl]-13-carboxylato-2,5,16-trimethyl-4,7,10,15,18-pentaoxo-3,6,9 ,14,17-pentaazaicosan-1-oat [German] [ACD/IUPAC Name]
(2R,5R,8S,13R,16S,19R)-19-{[(2R,3R,4R,5S,6R)-3-Acetamido-5-hydroxy-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-2,6,10,14,18,22,26,30,3 4,38,42-tetratetracontaundecaen-1-yl]oxy}phosphinato)oxy]phosphinato}oxy)tetrahydro-2H-pyran-4-yl]oxy}-8-[(4R)-4-ammonio-4-carboxylatobutyl]-13-carboxylato-2,5,16-trimethyl-4,7,10,15,18-pentaoxo-3,6,9 ,14,17-pentaazaicosan-1-oate [ACD/IUPAC Name]
(2R,5R,8S,13R,16S,19R)-19-{[(2R,3R,4R,5S,6R)-3-Acétamido-5-hydroxy-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-2,6,10,14,18,22,26,30,3 4,38,42-tétratétracontaundécaén-1-yl]oxy}phosphinato)oxy]phosphinato}oxy)tétrahydro-2H-pyran-4-yl]oxy}-8-[(4R)-4-ammonio-4-carboxylatobutyl]-13-carboxylato-2,5,16-triméthyl-4,7,10,15,18-pentaoxo-3,6,9 ,14,17-pentaazaicosan-1-oate [French] [ACD/IUPAC Name]
di-trans-octa-cis-undecaprenyl diphospho-N-acetyl-α-D-muramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine
N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminopimelyl-D-alanyl-D-alanine-diphosphoundecaprenol
undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-γ-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine(4-)
  • Miscellaneous

    • Chemical Class:

      The organophosphate oxoanion of overall charge -4 formed from undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-gluta; myl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine at pH 7.3. ChEBI CHEBI:61387
      The organophosphate oxoanion of overall charge -4 formed from undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine at pH 7.3. ChEBI CHEBI:61387

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: 30
#H bond donors: 15
#Freely Rotating Bonds: 60
#Rule of 5 Violations: 4
ACD/LogP: 16.90
ACD/LogD (pH 5.5): 4.57
ACD/BCF (pH 5.5): 48.97
ACD/KOC (pH 5.5): 8.19
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 45.14
ACD/KOC (pH 7.4): 7.55
Polar Surface Area: 509 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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