ChemSpider 2D Image | (3S,9S,12S,18S)-1-{2-[(Aminoacetyl)amino]-2,3-dihydro-1H-inden-2-yl}-18-{[(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-hexanyl}carbamoyl)-1-pyrrolidinyl]-2-oxoethyl}amino)-1,5-dioxo-2-pentanyl]carbamoyl}-12-[(3R)-4-amino-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro -2H-pyran-2-yl]oxy}butyl]-9-benzyl-3-methyl- | C74H110N18O28

(3S,9S,12S,18S)-1-{2-[(Aminoacetyl)amino]-2,3-dihydro-1H-inden-2-yl}-18-{[(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-hexanyl}carbamoyl)-1-pyrrolidinyl]-2-oxoethyl}amino)-1,5-dioxo-2-pentanyl]carbamoyl}-12-[(3R)-4-amino-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro -2H-pyran-2-yl]oxy}butyl]-9-benzyl-3-methyl-

  • Molecular FormulaC74H110N18O28
  • Average mass1699.769 Da
  • Monoisotopic mass1698.773682 Da
  • ChemSpider ID26332689

  • defined stereocentres - 16 of 16 defined stereocentres

More details:

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

(3S,9S,12S,18S)-1-{2-[(Aminoacetyl)amino]-2,3-dihydro-1H-inden-2-yl}-18-{[(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-hexanyl}carbamoyl)-1-pyrrolidinyl]-2-oxoethyl}amino)-1,5-dioxo-2-pentanyl]carbamoyl}-12-[(3R)-4-amino-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro -2H-pyran-2-yl]oxy}butyl]-9-benzyl-3-methyl- [ACD/IUPAC Name]
(3S,9S,12S,18S)-1-{2-[(Aminoacetyl)amino]-2,3-dihydro-1H-inden-2-yl}-18-{[(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-hexanyl}carbamoyl)-1-pyrrolidinyl]-2-oxoethyl}amino)-1,5-dioxo-2-pentanyl]carbamoyl}-12-[(3R)-4-amino-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro -2H-pyran-2-yl]oxy}butyl]-9-benzyl-3-methyl- [German] [ACD/IUPAC Name]
Acide (3S,9S,12S,18S)-1-{2-[(2-aminoacétyl)amino]-2,3-dihydro-1H-indén-2-yl}-18-{[(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}-12-[(3R)-4-amino-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxyméthyl)té trahydro-2H-pyran-2-yl]oxy}butyl]-9-benzyl-3 [French] [ACD/IUPAC Name]
G(Aic)AGFK(5-GalO)GEQGPKGET
Gly(Aic)AlaGlyPheLys(5-GalO)GlyGluGlnGlyProLysGlyGluThr
Gly-Aic-Ala-Gly-Phe-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr
  • Miscellaneous

    • Chemical Class:

      A fifteen-membered glycopeptide comprising glycyl, 2-aminoindane-2-formyl, alanyl, glycyl, phenylalanyl, (5<stereo>R</stereo>)-5-(<stereo>beta</stereo>-<stereo>D</stereo>-galactopyranosyloxy)lysyl, gl ycyl. <locant>alpha</locant>-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, <locant>alpha</locant>-glutamyl and threonine residues coupled in sequence. ChEBI CHEBI:62405
      A fifteen-membered glycopeptide comprising glycyl, 2-aminoindane-2-formyl, alanyl, glycyl, phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, gl; ycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:62405
      A fifteen-membered glycopeptide comprising glycyl, 2-aminoindane-2-formyl, alanyl, glycyl, phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, l ysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence. ChEBI CHEBI:62405

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

Density: 1.5±0.1 g/cm3
Boiling Point: 2111.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 374.9±3.0 kJ/mol
Flash Point: 1230.9±34.3 °C
Index of Refraction: 1.650
Molar Refractivity: 415.8±0.4 cm3
#H bond acceptors: 46
#H bond donors: 29
#Freely Rotating Bonds: 51
#Rule of 5 Violations: 3
ACD/LogP: -6.94
ACD/LogD (pH 5.5): -10.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 751 Å2
Polarizability: 164.8±0.5 10-24cm3
Surface Tension: 90.7±5.0 dyne/cm
Molar Volume: 1139.8±5.0 cm3

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