Molecules/(5R,6S,7S)-5,6-dihydroxy-8-(alpha-D-galactosyloxy)-7-octanamido-N-(3-pentylphenyl)octanamide
(5R,6S,7S)-5,6-dihydroxy-8-(alpha-D-galactosyloxy)-7-octanamido-N-(3-pentylphenyl)octanamide
(5R,6S,7S)-5,6-dihydroxy-7-(octanoylamino)-N-(3-pentylphenyl)-8-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanamide
Molecular Identity
(5R,6S,7S)-5,6-dihydroxy-8-(alpha-D-galactosyloxy)-7-octanamido-N-(3-pentylphenyl)octanamide
(5R,6S,7S)-5,6-dihydroxy-7-(octanoylamino)-N-(3-pentylphenyl)-8-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanamide
PubChem CID: 137321187
(5R,6S,7S)-5,6-dihydroxy-8-(alpha-D-galactosyloxy)-7-octanamido-N-(3-pentylphenyl)octanamide is a synthetic alpha-galactosylsphingamide in which the galactose ring carries a (2S,3S,4R)-3,4-dihydroxy-2-(octanoylamino)-8-oxo-8-[(3-pentylphenyl)amino]octyl moiety at O-1. It has a role as an epitope.
2D Structure
Properties
C33H56N2O10
Molecular Formula
640.80
Molecular Weight
g/mol
640.3935
Exact Mass
Da
3
XLogP
Drug-like (Lipinski: < 5)
198
TPSA
May have limited oral absorption
8
H-Bond Donors
10
H-Bond Acceptors
820
Complexity
SMILES
Canonical SMILES
SMILES: CCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C(CCCC(=O)NC2=CC=CC(=C2)CCCCC)O)OIsomeric SMILES
SMILES: CCCCCCCC(=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)NC2=CC=CC(=C2)CCCCC)O)OSynonyms(13)
CHEBI:166907(5R,6S,7S)-5,6-dihydroxy-8-(alpha-D-galactosyloxy)-7-octanamido-N-(3-pentylphenyl)octanamidealpha-GSA[8,P5m]aGSA[8,P5m]Epitope ID:1346689(5R,6S,7S)-5,6-dihydroxy-7-(octanoylamino)-N-(3-pentylphenyl)-8-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)te(5R,6S,7S)-5,6-dihydroxy-7-(octanoylamino)-N-(3-pentylphenyl)-8-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)te trahydro-2H-pyran-2-yl]oxy}octanamide(5R,6S,7S)-5,6-dihydroxy-7-(octanoylamino)-N-(3-pentylphenyl)-8-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octanamide (non-preferred name)(5R,6S,7S)-8-(alpha-D-galactopyranosyloxy)-7-octanamido-5,6-dihydroxy-N-(3-pentylphenyl)octanamideELGN-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-(3-pentylanilino)-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octan-2-yl]octanamideN-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-(3-pentylanilino)-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octan-2-yl]octanamideN-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-[(3-pentylphenyl)amino]-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octan-2-yl]octanamide
Data from PubChem (NCBI)
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Molecular Structure
(5R,6S,7S)-5,6-dihydroxy-8-(alpha-D-galactosyloxy)-7-octanamido-N-(3-pentylphenyl)octanamide
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Drug Network
Trials and conditions connected to (5R,6S,7S)-5,6-dihydroxy-8-(alpha-D-galactosyloxy)-7-octanamido-N-(3-pentylphenyl)octanamide
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