ChemSpider 2D Image | (4S,10S,13S,19S,22S,23S)-22-Amino-4-{[(2S)-5-amino-1-({2-[(2S)-2-({(2S)-6-amino-1-[(2-{[(2S)-4-carboxy-1-{[(1S,2R)-1-carboxy-2-hydroxypropyl]amino}-1-oxo-2-butanyl]amino}-2-oxoethyl)amino]-1-oxo-2-hex anyl}carbamoyl)-1-pyrrolidinyl]-2-oxoethyl}amino)-1,5-dioxo-2-pentanyl]carbamoyl}-10-[(3R)-4-amino-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}butyl]-13-benzyl- 19,23-dimethyl-6,9,12,18,21-pentaoxo-5,8,11, | C69H112N16O26

(4S,10S,13S,19S,22S,23S)-22-Amino-4-{[(2S)-5-amino-1-({2-[(2S)-2-({(2S)-6-amino-1-[(2-{[(2S)-4-carboxy-1-{[(1S,2R)-1-carboxy-2-hydroxypropyl]amino}-1-oxo-2-butanyl]amino}-2-oxoethyl)amino]-1-oxo-2-hex anyl}carbamoyl)-1-pyrrolidinyl]-2-oxoethyl}amino)-1,5-dioxo-2-pentanyl]carbamoyl}-10-[(3R)-4-amino-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}butyl]-13-benzyl- 19,23-dimethyl-6,9,12,18,21-pentaoxo-5,8,11,

  • Molecular FormulaC69H112N16O26
  • Average mass1581.719 Da
  • Monoisotopic mass1580.793335 Da
  • ChemSpider ID26332988

  • defined stereocentres - 18 of 18 defined stereocentres

More details:

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

(4S,10S,13S,19S,22S,23S)-22-Amino-4-{[(2S)-5-amino-1-({2-[(2S)-2-({(2S)-6-amino-1-[(2-{[(2S)-4-carboxy-1-{[(1S,2R)-1-carboxy-2-hydroxypropyl]amino}-1-oxo-2-butanyl]amino}-2-oxoethyl)amino]-1-oxo-2-hex anyl}carbamoyl)-1-pyrrolidinyl]-2-oxoethyl}amino)-1,5-dioxo-2-pentanyl]carbamoyl}-10-[(3R)-4-amino-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}butyl]-13-benzyl- 19,23-dimethyl-6,9,12,18,21-pentaoxo-5,8,11, [ACD/IUPAC Name]
(4S,10S,13S,19S,22S,23S)-22-Amino-4-{[(2S)-5-amino-1-({2-[(2S)-2-({(2S)-6-amino-1-[(2-{[(2S)-4-carboxy-1-{[(1S,2R)-1-carboxy-2-hydroxypropyl]amino}-1-oxo-2-butanyl]amino}-2-oxoethyl)amino]-1-oxo-2-hex anyl}carbamoyl)-1-pyrrolidinyl]-2-oxoethyl}amino)-1,5-dioxo-2-pentanyl]carbamoyl}-10-[(3R)-4-amino-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}butyl]-13-benzyl- 19,23-dimethyl-6,9,12,18,21-pentaoxo-5,8,11, [German] [ACD/IUPAC Name]
Acide (4S,10S,13S,19S,22S,23S)-22-amino-4-{[(2S)-5-amino-1-({2-[(2S)-2-({(2S)-6-amino-1-[(2-{[(2S)-4-carboxy-1-{[(1S,2R)-1-carboxy-2-hydroxypropyl]amino}-1-oxo-2-butanyl]amino}-2-oxoéthyl)amino]-1-oxo -2-hexanyl}carbamoyl)-1-pyrrolidinyl]-2-oxoéthyl}amino)-1,5-dioxo-2-pentanyl]carbamoyl}-10-[(3R)-4-amino-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-yl]oxy}butyl]-13-b enzyl-19,23-diméthyl-6,9,12,18,21-pentaoxo-5 [French] [ACD/IUPAC Name]
IleAlaGlyPsi(CH2CH2)PheLys(5-GalO)GlyGluGlnGlyProLysGlyGluThr
Ile-Ala-GlyPsi(CH2CH2)Phe-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr
L-isoleucyl-L-alanyl-(2R,3E)-5-amino-2-benzylpentanoyl-(5R)-5-(β-D-galactopyranosyloxy)-L-lysylglycyl-L-α-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-α-glutamyl-L-threonine
  • Miscellaneous

    • Chemical Class:

      A glycopeptide that consists of (5<stereo>R</stereo>)-5-(<stereo>beta</stereo>-<stereo>D</stereo>-galactopyranosyloxy)lysyl, glycyl. <locant>alpha</locant>-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, <locant>alpha</locant>-glutamyl and threonine residues coupled in sequence with an isostere-modified Ile-Ala-Gly<greek>Psi</greek>(CH<smallsub>2</smallsub>CH<smallsub>2</smallsub>)Phe tetrape ptoid unit attached to the amino terminus. ChEBI CHEBI:63133
      A glycopeptide that consists of (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence w ith an isostere-modified Ile-Ala-GlyPsi(CH2CH2)Phe tetrapeptoid unit attached to the amino terminus. ChEBI CHEBI:63133
      A glycopeptide that consists of (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl,; glycyl, alpha-glutamyl and threonine residues coupled in sequence with an isostere-modified Ile-Ala-GlyPsi(CH2CH2)Phe tetrape; ptoid unit attached to the amino terminus. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:63133

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1952.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 337.8±3.0 kJ/mol
Flash Point: 1134.6±34.3 °C
Index of Refraction: 1.620
Molar Refractivity: 390.2±0.4 cm3
#H bond acceptors: 42
#H bond donors: 27
#Freely Rotating Bonds: 52
#Rule of 5 Violations: 3
ACD/LogP: -6.95
ACD/LogD (pH 5.5): -10.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 693 Å2
Polarizability: 154.7±0.5 10-24cm3
Surface Tension: 82.4±5.0 dyne/cm
Molar Volume: 1111.3±5.0 cm3

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