Molecules/N-[(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]icosanamide
N-[(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]icosanamide
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]icosanamide
Molecular Identity
N-[(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]icosanamide
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]icosanamide
PubChem CID: 137321184
(5R,6S,7S)-5,6-dihydroxy-8-(alpha-D-galactosyloxy)-7-icosanamido-N-(6-phenylhexyl)octanamide is a synthetic alpha-galactosylsphingamide in which the galactose ring carries a (2S,3S,4R)-3,4-dihydroxy-2-(icosanoylamino)-8-oxo-8-[(6-phenylhexyl)amino]octyl moiety at O-1. It has a role as an epitope.
2D Structure
Properties
C46H82N2O10
Molecular Formula
823.10
Molecular Weight
g/mol
822.5969
Exact Mass
Da
9.3
XLogP
Above Lipinski threshold
198
TPSA
May have limited oral absorption
8
H-Bond Donors
10
H-Bond Acceptors
1000
Complexity
SMILES
Canonical SMILES
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C(CCCC(=O)NCCCCCCC2=CC=CC=C2)O)OIsomeric SMILES
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCC(=O)NCCCCCCC2=CC=CC=C2)O)OSynonyms(10)
CHEBI:166878N-[(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]icosanamide(5R,6S,7S)-5,6-dihydroxy-8-(alpha-D-galactosyloxy)-7-icosanamido-N-(6-phenylhexyl)octanamideEMGalpha-GSA[20,6P]Epitope ID:1346682aGSA[20,6P](5R,6S,7S)-5,6-dihydroxy-7-icosanamido-8-(alpha-D-galactosyloxy)-N-(6-phenylhexyl)octanamide(5R,6S,7S)-8-(alpha-D-galactopyranosyloxy)-5,6-dihydroxy-7-icosanamido-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)tetrahydro-2H-pyran-2-yl]oxy}octan-2-yl]icosanamide (non-preferred name)
Data from PubChem (NCBI)
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Molecular Structure
N-[(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]icosanamide
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Drug Network
Trials and conditions connected to N-[(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]icosanamide
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