ChemSpider 2D Image | (14S,17R,20R)-14-{[(4R)-4-{[(2S)-2-{[(2R)-2-{[(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,6 Z,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}propanoyl]amino}propanoyl]amino}-5-amino | C100H164N12O28P2

(14S,17R,20R)-14-{[(4R)-4-{[(2S)-2-{[(2R)-2-{[(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,6 Z,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}propanoyl]amino}propanoyl]amino}-5-amino

  • Molecular FormulaC100H164N12O28P2
  • Average mass2044.384 Da
  • Monoisotopic mass2043.126465 Da
  • ChemSpider ID26332587

  • 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

(14S,17R,20R)-14-{[(4R)-4-{[(2S)-2-{[(2R)-2-{[(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,6 Z,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}propanoyl]amino}propanoyl]amino}-5-amino [ACD/IUPAC Name]
(14S,17R,20R)-14-{[(4R)-4-{[(2S)-2-{[(2R)-2-{[(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,6 Z,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}propanoyl]amino}propanoyl]amino}-5-amino [German] [ACD/IUPAC Name]
(14S,17R,20R)-14-{[(4R)-4-{[(2S)-2-{[(2R)-2-{[(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,6 Z,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}propanoyl]amino}propanoyl]amino}-5-amino [French] [ACD/IUPAC Name]
MurNAc-L-Ala-D-isoglutaminyl-L-Lys-(N(6)-tri-Gly)-D-Ala-D-Ala-diphospho-ditrans,octacis-undecaprenyl-GlcNAc
MurNAc-L-Ala-D-isoglutaminyl-L-Lys-(N(6)-tri-Gly)-D-Ala-D-Ala-diphospho-di-trans,octa-cis-undecaprenyl-GlcNAc
undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)3-L-lysyl-D-alanyl-D-alanine
undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)3-L-lysyl-D-alanyl-D-alanine(2-)
  • Miscellaneous

    • Chemical Class:

      The organophosphate oxoanion that at pH 7.3 is the major microspecies present of undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-; alanyl-D-isoglutaminyl-(glycyl)3-L-lysyl-D-alanyl-D-a lanine, formed by loss of two protons from the diphospho g; roup. ChEBI CHEBI:62235
      The organophosphate oxoanion that at pH 7.3 is the major microspecies present of undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)3-L-lysyl-D-alanyl-D-ala nine, formed by loss of two protons from the diphospho group. ChEBI CHEBI:62235

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: 40
#H bond donors: 21
#Freely Rotating Bonds: 69
#Rule of 5 Violations: 4
ACD/LogP: 14.42
ACD/LogD (pH 5.5): 4.08
ACD/BCF (pH 5.5): 62.81
ACD/KOC (pH 5.5): 36.14
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 38.66
ACD/KOC (pH 7.4): 22.24
Polar Surface Area: 647 Å2
Polarizability:
Surface Tension:
Molar Volume:

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