CHEBI:166871
N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-(6-phenylhexylamino)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]dodecanamide
Molecular Identity
CHEBI:166871
N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-(6-phenylhexylamino)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]dodecanamide
PubChem CID: 137321182
(5R,6S,7S)-7-dodecanamido-8-(alpha-D-galactosyloxy)-5,6-dihydroxy-N-(6-phenylhexyl)octanamide is a synthetic alpha-galactosylsphingamide in which the galactose ring carries a (2S,3S,4R)-3,4-dihydroxy-2-(dodecanoylamino)-8-oxo-8-[(6-phenylhexyl)amino]octyl moiety at O-1. It has a role as an epitope.
2D Structure
Properties
C38H66N2O10
Molecular Formula
710.90
Molecular Weight
g/mol
710.4717
Exact Mass
Da
5
XLogP
Above Lipinski threshold
198
TPSA
May have limited oral absorption
8
H-Bond Donors
10
H-Bond Acceptors
877
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(13)
CHEBI:166871(5R,6S,7S)-7-dodecanamido-8-(alpha-D-galactosyloxy)-5,6-dihydroxy-N-(6-phenylhexyl)octanamideElmN-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-[(6-phenylhexyl)amino]-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetra hydro-2H-pyran-2-yl]oxy}octan-2-yl]dodecanamidealpha-GSA[12,6P]Epitope ID:1346681aGSA[12,6P]hydro-2H-pyran-2-yl]oxy}octan-2-yl]dodecanamide(5R,6S,7S)-5,6-dihydroxy-7-dodecanamido-8-(alpha-D-galactosyloxy)-N-(6-phenylhexyl)octanamide(5R,6S,7S)-7-dodecanamido-8-(alpha-D-galactopyranosyloxy)-5,6-dihydroxy-N-(6-phenylhexyl)octanamideN-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-[(6-phenylhexyl)amino]-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetraN-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-[(6-phenylhexyl)amino]-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octan-2-yl]dodecanamideN-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-[(6-phenylhexyl)amino]-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octan-2-yl]dodecanamide (non-preferred name)
Data from PubChem (NCBI)
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