ChemSpider 2D Image | (2S,3R,4E)-3-Hydroxy-2-(stearoylamino)-4-octadecen-1-yl (6R)-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-g lucopyranoside | C59H108N2O21

(2S,3R,4E)-3-Hydroxy-2-(stearoylamino)-4-octadecen-1-yl (6R)-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranonosyl-(2->3)-β-D-galactopyranosyl-(1->4)-β-D-g lucopyranoside

  • Molecular FormulaC59H108N2O21
  • Average mass1181.490 Da
  • Monoisotopic mass1180.744507 Da
  • ChemSpider ID7988047

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 18 of 18 defined stereocentres

More details:

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

(2S,3R,4E)-3-Hydroxy-2-(stearoylamino)-4-octadecen-1-yl (6R)-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranonosyl-(2->3)-β-D-galactopyranosyl-(1->4)-β-D-g lucopyranoside [ACD/IUPAC Name]
(2S,3R,4E)-3-Hydroxy-2-(stearoylamino)-4-octadecen-1-yl-(6R)-5-acetamido-3,5-didesoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranonosyl-(2->3)-β-D-galactopyranosyl-(1->4)-β-D- glucopyranosid [German] [ACD/IUPAC Name]
(6R)-5-Acétamido-3,5-didésoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-thréo-hex-2-ulopyranonosyl-(2->3)-β-D-galactopyranosyl-(1->;4)-β-D-glucopyranoside de (2S,3R,4E)-3-hydroxy-2-(stearoylamino )-4-octadécén-1-yle [French] [ACD/IUPAC Name]
Octadecanamide, N-[(1S,2R,3E)-1-[[[O-5-(acetylamino)-3,5-dideoxy-D-glycero-α-D-galacto-2-nonulopyranonosyl-(2->3)-O-β-D-galactopyranosyl-(1->4)-β-D-glucopyranosyl]oxy]methyl]-2-hydroxy-3-hep tadecen-1-yl]- [ACD/Index Name]
(2S,3R,4E)-3-hydroxy-2-(octadecanoylamino)octadec-4-en-1-yl (6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranonosyl-(2->3)-β-D-galactopyranosyl-(1->4)-
(2S,3R,4E)-3-hydroxy-2-(octadecanoylamino)octadec-4-en-1-yl (6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranonosyl-(2->3)-β-D-galactopyranosyl-(1->4)-β-D-glucopyranoside
GM3(d18:1/18:0)
GM3-d18:1/18:0
missing
NeuAcalpha2-3Galbeta1-4Glcbeta-Cer(d18:1/18:0)
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  • Miscellaneous

    • Chemical Class:

      A sialotriaosylceramide consisting of <stereo>beta</stereo>-<stereo>D</stereo>-GalNAc-(1<arrow>right</arrow>4)-[<stereo>alpha</stereo>-Neu5Ac-(2<arrow>right</arrow>3)]-<stereo>beta</stereo>-<stereo>D< /stereo>-Gal-(1<arrow>right</arrow>4)-<stereo>beta</stereo>-<stereo>D</stereo>-Glc attached to the primary hydroxy function of ceramide(d18:1/18:0). ChEBI CHEBI:84675
      A sialotriaosylceramide consisting of beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of ceramide(d18:1/18:0). ChEBI CHEBI:84675
      A sialotriaosylceramide consisting of beta-D-GalNAc-(1right4)-[alpha-Neu5Ac-(2right3)]-beta-<stereo>D<; /stereo>-Gal-(1right4)-beta-D-Glc attached to the primary hydroxy function of ceramide(d18:1/18: 0). ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84675

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1260.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 212.1±6.0 kJ/mol
Flash Point: 715.9±34.3 °C
Index of Refraction: 1.565
Molar Refractivity: 305.2±0.4 cm3
#H bond acceptors: 23
#H bond donors: 14
#Freely Rotating Bonds: 45
#Rule of 5 Violations: 4
ACD/LogP: 11.23
ACD/LogD (pH 5.5): 4.73
ACD/BCF (pH 5.5): 362.66
ACD/KOC (pH 5.5): 263.02
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 148.90
ACD/KOC (pH 7.4): 107.99
Polar Surface Area: 373 Å2
Polarizability: 121.0±0.5 10-24cm3
Surface Tension: 64.4±5.0 dyne/cm
Molar Volume: 936.6±5.0 cm3

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