ChemSpider 2D Image | (2R,5R,8S,13R,16S,19R)-19-{[(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}-2-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl] oxy}-8-(4-{[(3R)-3-amino-3-carboxypropanoyl]amino}butyl)-13-carboxy-2,5,16-trimethyl-4,7,10,15,18-pentaoxo-3,6,9,14,17-pentaazaicosan-1-oic acid | C43H71N9O23

(2R,5R,8S,13R,16S,19R)-19-{[(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}-2-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl] oxy}-8-(4-{[(3R)-3-amino-3-carboxypropanoyl]amino}butyl)-13-carboxy-2,5,16-trimethyl-4,7,10,15,18-pentaoxo-3,6,9,14,17-pentaazaicosan-1-oic acid

  • Molecular FormulaC43H71N9O23
  • Average mass1082.070 Da
  • Monoisotopic mass1081.466309 Da
  • ChemSpider ID26330640

  • defined stereocentres - 16 of 17 defined stereocentres

More details:

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

(2R,5R,8S,13R,16S,19R)-19-{[(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}-2-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl] oxy}-8-(4-{[(3R)-3-amino-3-carboxypropanoyl]amino}butyl)-13-carboxy-2,5,16-trimethyl-4,7,10,15,18-pentaoxo-3,6,9,14,17-pentaazaicosan-1-oic acid [ACD/IUPAC Name]
(2R,5R,8S,13R,16S,19R)-19-{[(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}-2-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl] oxy}-8-(4-{[(3R)-3-amino-3-carboxypropanoyl]amino}butyl)-13-carboxy-2,5,16-trimethyl-4,7,10,15,18-pentaoxo-3,6,9,14,17-pentaazaicosan-1-säure [German] [ACD/IUPAC Name]
Acide (2R,5R,8S,13R,16S,19R)-19-{[(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}-2-hydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran -4-yl]oxy}-8-(4-{[(3R)-3-amino-3-carboxypropanoyl]amino}butyl)-13-carboxy-2,5,16-triméthyl-4,7,10,15,18-pentaoxo-3,6,9,14,17-pentaazaicosan-1-oïque [French] [ACD/IUPAC Name]
missing
β-GlcNAc-(1->4)-MurNAc-L-Ala-γ-D-Glu-N(6)-(β-D-Asp)-L-Lys-(D-Ala)2
  • Miscellaneous

    • Chemical Class:

      An <element>N</element>-acetyl-<stereo>beta</stereo>-<stereo>D</stereo>-glycosaminyl glycopeptide consisting of an <element>N</element>-acetyl-<stereo>beta</stereo>-<stereo>D</stereo>-glycosaminyl-(1< arrow>right</arrow>4)-<element>N</element>-acetylmuramoyl moiety attached to the amino terminus of the pentapeptide <stereo>L</stereo>-Ala-<locant>gamma</locant>-<stereo>D</stereo>-Glu-<element>N</ele ment><smallsup>6</smallsup>-(<locant>beta</locant>-<stereo>D</stereo>-Asp)-<stereo>L</stereo>-Lys-<stereo>D</stereo>-Ala-<stereo>D</stereo>-Ala via an amide linkage. ChEBI CHEBI:55478
      An N-acetyl-beta-D-glycosaminyl glycopeptide consisting of an N-acetyl-beta-D-glycosaminyl-(1->4)-N-acetylmuramoyl moiety attached to the amino terminus of the pentapeptide L-Ala-gamma-D-Glu-N(6)-(bet a-D-Asp)-L-Lys-D-Ala-D-Ala via an amide linkage. ChEBI CHEBI:55478
      An N-acetyl-beta-D-glycosaminyl glycopeptide consisting of an N-acetyl-beta-D-glycosaminyl-(1right</arrow>4)-N-acetylmuramoyl moiety attached to the amino terminus of the pentapeptide L-Ala-gamma-D-Gl u-<element>N6-(beta-D-Asp)-L-Lys-D-Ala-D-Ala via an amide linkage. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:55478

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

Density: 1.5±0.1 g/cm3
Boiling Point: 1588.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 277.9±6.0 kJ/mol
Flash Point: 914.3±34.3 °C
Index of Refraction: 1.604
Molar Refractivity: 250.1±0.4 cm3
#H bond acceptors: 32
#H bond donors: 18
#Freely Rotating Bonds: 30
#Rule of 5 Violations: 3
ACD/LogP: -3.64
ACD/LogD (pH 5.5): -9.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 509 Å2
Polarizability: 99.1±0.5 10-24cm3
Surface Tension: 82.3±5.0 dyne/cm
Molar Volume: 726.8±5.0 cm3

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