N-{(2S,3R,4E)-3-Hydroxy-1-[(3-O-Sulfo-β-D-Galactopyranosyl)Oxy]-4-Octadecen-2-Yl}Octadecanamide

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Properties Simple | Detailed

Formula C42H81NO11S
IUPAC Name [(2r,3s,4s,5r,6r)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(e,2s,3r)-3-hydroxy-2-(octadecanoylamino)octadec-4-enoxy]tetrahydropyran-4-yl] hydrogen sulfate
Molecular Mass 808.158 g·mol−1
Heat of Formation -2605.2 ± 16.7 kJ·mol−1
Dipole Moment 6.44 ± 1.08 D
Volume 1070.54 Å 3
Surface Area 954.29 Å 2
HOMO Energy -9.76 ± 0.55 eV
LUMO Energy -0.31 ± eV
Point Group Symmetry C1
Synonyms
  • [(2r,3r,4s,5s,6r)-3,5-dihydroxy-2-[(e,2s,3r)-3-hydroxy-2-stearamido-octadec-4-enoxy]-6-methylol-tetrahydropyran-4-yl] hydrogen sulfate
  • [(2r,3s,4s,5r,6r)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(e,2s,3r)-3-hydroxy-2-(1-oxooctadecylamino)octadec-4-enoxy]-4-tetrahydropyranyl] hydrogen sulfate
  • [(2r,3s,4s,5r,6r)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(e,2s,3r)-3-hydroxy-2-(octadecanoylamino)octadec-4-enoxy]oxan-4-yl] hydrogen sulfate
  • [(2r,3s,4s,5r,6r)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(e,2s,3r)-3-hydroxy-2-(octadecanoylamino)octadec-4-enoxy]tetrahydropyran-4-yl] hydrogen sulfate
  • slf
  • sulfate-3-d-galactosyl-beta-1-1-n-stearoyl-d-sphingosine
InChIKey GQQZXRPXBDJABR-BDZNYNMQSA-N
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