ChemSpider 2D Image | O-[N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-alpha-D-galactosaminyl]-L-serine | C22H37N3O16

O-[N-acetyl-α-neuraminyl-(2->6)-N-acetyl-α-D-galactosaminyl]-L-serine

  • Molecular FormulaC22H37N3O16
  • Average mass599.540 Da
  • Monoisotopic mass599.217407 Da
  • ChemSpider ID169220

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(2R,4S,5R,6R)-5-Acetamido-2-({(2R,3R,4R,5R,6S)-5-acetamido-6-[(2S)-2-amino-2-carboxyethoxy]-3,4-dihydroxytetrahydro-2H-pyran-2-yl}methoxy)-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydro-2H-pyr an-2-carbonsäure [German] [ACD/IUPAC Name]
(2R,4S,5R,6R)-5-Acetamido-2-({(2R,3R,4R,5R,6S)-5-acetamido-6-[(2S)-2-amino-2-carboxyethoxy]-3,4-dihydroxytetrahydro-2H-pyran-2-yl}methoxy)-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydro-2H-pyr an-2-carboxylic acid [ACD/IUPAC Name]
Acide (2R,4S,5R,6R)-5-acétamido-2-({(2R,3R,4R,5R,6S)-5-acétamido-6-[(2S)-2-amino-2-carboxyéthoxy]-3,4-dihydroxytétrahydro-2H-pyran-2-yl}méthoxy)-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tétrahydro- 2H-pyrane-2-carboxylique [French] [ACD/IUPAC Name]
O-[N-acetyl-α-neuraminyl-(2->6)-N-acetyl-α-D-galactosaminyl]-L-serine
α-D-Galactopyranoside, (2S)-2-amino-2-carboxyethyl 2-(acetylamino)-6-O-[5-(acetylamino)-3,5-dideoxy-D-glycero-α-D-galacto-2-nonulopyranonosyl]-2-deoxy- [ACD/Index Name]
(2R,4S,5R,6R)-5-(acetylamino)-2-({(2R,3R,4R,5R,6S)-5-(acetylamino)-6-[(2S)-2-amino-2-carboxyethoxy]-3,4-dihydroxytetrahydro-2H-pyran-2-yl}methoxy)-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydro-2H-pyran-2-carboxylic acid (non-preferred name)
(2R,4S,5R,6R)-5-Acetamido-2-({(2R,3R,4R,5R,6S)-5-acetamido-6-[(2S)-2-amino-2-carboxyethoxy]-3,4-dihydroxytetrahydro-2H-pyran-2-yl}me thoxy)-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydro-2H-pyran-2-carboxylic acid
[114661-01-7] [RN]
114661-01-7 [RN]
2-Acetamido-6-O-(a-2-N-acetylneuraminyl)-2-deoxy-a-D-galactopyranosyl serine
More...
  • Miscellaneous

    • Chemical Class:

      A non-proteinogenic L-alpha-amino acid that is N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-alpha-D-galactosamine linked via an alpha glycosidic bond to the O at position 3 of L-serine. ChEBI CHEBI:53610
      The <stereo>L</stereo>-<stereo>alpha</stereo>-amino acid that is <element>N</element>-acetyl-<stereo>alpha</stereo>-neuraminyl-(2<arrow>right</arrow>6)-<element>N</element>-acetyl-<stereo>alpha</stere o>-<stereo>D</stereo>-galactosamine linked via an <stereo>alpha</stereo> glycosidic bond to the O at position 3 of <stereo>L</stereo>-serine. ChEBI CHEBI:53610
      The L-alpha-amino acid that is N-acetyl-alpha-neuraminyl-(2right6)-N-acetyl-alpha-D-galactosamine linked via an alpha glycosidic bond to the O at position 3 of L-serine. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:53610

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

Density: 1.6±0.1 g/cm3
Boiling Point: 1114.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 185.3±6.0 kJ/mol
Flash Point: 627.7±34.3 °C
Index of Refraction: 1.627
Molar Refractivity: 130.2±0.4 cm3
#H bond acceptors: 19
#H bond donors: 12
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: -2.85
ACD/LogD (pH 5.5): -6.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 317 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 96.1±5.0 dyne/cm
Molar Volume: 367.5±5.0 cm3

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