ChemSpider 2D Image | (6R)-3,5-Dideoxy-6-[(1S,2R)-2-{[(6R)-3,5-dideoxy-6-[(1S,2R)-2-{[(6R)-3,5-dideoxy-6-[(1S,2R)-2-({(6R)-3,5-dideoxy-5-(propionylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl }oxy)-1,3-dihydroxypropyl]-5-(propionylamino)-beta-L-threo-hex-2-ulopyranonosyl]oxy}-1,3-dihydroxypropyl]-5-(propionylamino)-beta-L-threo-hex-2-ulopyranonosyl]oxy}-1,3-dihydroxypropyl]-5-(propionylami no)-beta-L-threo-hex-2-ulopyranosonic acid | C48H78N4O33

(6R)-3,5-Dideoxy-6-[(1S,2R)-2-{[(6R)-3,5-dideoxy-6-[(1S,2R)-2-{[(6R)-3,5-dideoxy-6-[(1S,2R)-2-({(6R)-3,5-dideoxy-5-(propionylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranonosyl }oxy)-1,3-dihydroxypropyl]-5-(propionylamino)-β-L-threo-hex-2-ulopyranonosyl]oxy}-1,3-dihydroxypropyl]-5-(propionylamino)-β-L-threo-hex-2-ulopyranonosyl]oxy}-1,3-dihydroxypropyl]-5-(propionylami no)-β-L-threo-hex-2-ulopyranosonic acid

  • Molecular FormulaC48H78N4O33
  • Average mass1239.140 Da
  • Monoisotopic mass1238.454834 Da
  • ChemSpider ID26332478

  • defined stereocentres - 24 of 24 defined stereocentres

More details:

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

(6R)-3,5-Dideoxy-6-[(1S,2R)-2-{[(6R)-3,5-dideoxy-6-[(1S,2R)-2-{[(6R)-3,5-dideoxy-6-[(1S,2R)-2-({(6R)-3,5-dideoxy-5-(propionylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranonosyl }oxy)-1,3-dihydroxypropyl]-5-(propionylamino)-β-L-threo-hex-2-ulopyranonosyl]oxy}-1,3-dihydroxypropyl]-5-(propionylamino)-β-L-threo-hex-2-ulopyranonosyl]oxy}-1,3-dihydroxypropyl]-5-(propionylami no)-β-L-threo-hex-2-ulopyranosonic acid [ACD/IUPAC Name]
(6R)-3,5-Didesoxy-6-[(1S,2R)-2-{[(6R)-3,5-didesoxy-6-[(1S,2R)-2-{[(6R)-3,5-didesoxy-6-[(1S,2R)-2-({(6R)-3,5-didesoxy-5-(propionylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranon osyl}oxy)-1,3-dihydroxypropyl]-5-(propionylamino)-β-L-threo-hex-2-ulopyranonosyl]oxy}-1,3-dihydroxypropyl]-5-(propionylamino)-β-L-threo-hex-2-ulopyranonosyl]oxy}-1,3-dihydroxypropyl]-5-(propiony lamino)-β-L-threo-hex-2-ulopyranosonsäure [German] [ACD/IUPAC Name]
Acide (6R)-3,5-didésoxy-6-[(1S,2R)-2-{[(6R)-3,5-didésoxy-6-[(1S,2R)-2-{[(6R)-3,5-didésoxy-6-[(1S,2R)-2-({(6R)-3,5-didésoxy-5-(propionylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-thréo-hex-2-ulop yranonosyl}oxy)-1,3-dihydroxypropyl]-5-(propionylamino)-β-L-thréo-hex-2-ulopyranonosyl]oxy}-1,3-dihydroxypropyl]-5-(propionylamino)-β-L-thréo-hex-2-ulopyranonosyl]oxy}-1,3-dihydroxypropyl]-5-(pr opionylamino)-β-L-thréo-hex-2-ulopyranoso [French] [ACD/IUPAC Name]
D-glycero-α-D-galacto-2-Nonulopyranosonic acid, O-3,5-dideoxy-5-[(1-oxopropyl)amino]-D-glycero-α-D-galacto-2-nonulopyranonosyl-(2->;8)-O-3,5-dideoxy-5-[(1-oxopropyl)amino]-D-glycero-α-D-gal acto-2-nonulopyranonosyl-(2->8)-O-3,5-dideoxy-5-[(1-oxopropyl)amino]-D-glycero-α-D-galacto-2-nonulopyranonosyl-(2->8)-3,5-dideoxy-5-[(1-oxopropyl)amino]- [ACD/Index Name]
(NeuPr)-4
[α-NeuNPr-(2->8)]4
3,5-dideoxy-5-propanamido-D-glycero-α-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-α-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alph
3,5-dideoxy-5-propanamido-D-glycero-α-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-α-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-α-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-α-D-galacto-non-2-ulopyranosonic acid
a-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-α-D-galacto-non-2-ulopyranosonic acid
missing
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  • Miscellaneous

    • Chemical Class:

      An <element>N</element>-propionylated <stereo>alpha</stereo>-(2<arrow>right</arrow>8)-linked homosialopolysaccharide consisting of four <stereo>alpha</stereo>-<stereo>D</stereo>-<element>N</element>-p ropionylneuraminyl residues joined by (2<arrow>right</arrow>8) linkages (i.e. [8<parenthesis>close</parenthesis>-<stereo>alpha</stereo>-Neu5Pr-<parenthesis>open</parenthesis>2<arrow>right</arrow>]<sma llsub><ital>n</ital></smallsub> where <ital>n</ital> = 4). ChEBI CHEBI:62018
      An N-propionylated alpha-(2->8)-linked homosialopolysaccharide consisting of four alpha-D-N-propionylneuraminyl residues joined by (2->8) linkages (i.e. [8)-alpha-Neu5Pr-(2->]n where n = 4). ChEBI CHEBI:62018
      An N-propionylated alpha-(2right8)-linked homosialopolysaccharide consisting of four alpha-D-N-p; ropionylneuraminyl residues joined by (2right8) linkages (i.e. [8close-alpha-Neu5Pr-open2right]n where n = 4). ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:62018

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

Density: 1.7±0.1 g/cm3
Boiling Point: 1644.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 290.0±6.0 kJ/mol
Flash Point: 948.6±34.3 °C
Index of Refraction: 1.656
Molar Refractivity: 271.1±0.4 cm3
#H bond acceptors: 37
#H bond donors: 22
#Freely Rotating Bonds: 30
#Rule of 5 Violations: 3
ACD/LogP: -2.69
ACD/LogD (pH 5.5): -10.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 613 Å2
Polarizability: 107.5±0.5 10-24cm3
Surface Tension: 108.6±5.0 dyne/cm
Molar Volume: 738.1±5.0 cm3

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