[(E,2S,3R)-2-(hexadecanoylamino)-1-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-5-oxidanyl-3,4-disulfooxy-oxan-2-yl]oxy-octadec-4-en-3-yl] benzoate

Systemtic Name: [(E,2S,3R)-2-(hexadecanoylamino)-1-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-5-oxidanyl-3,4-disulfooxy-oxan-2-yl]oxy-octadec-4-en-3-yl] benzoate Openeye Name: [(E,1R)-1-[(1S)-1-(hexadecanoylamino)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-disulfooxy-tetrahydropyran-2-yl]oxy-ethyl]hexadec-2-enyl] benzoate CAS Name: benzoic acid [(E,2S,3R)-1-[[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-disulfooxy-2-oxanyl]oxy]-2-(1-oxohexadecylamino)octadec-4-en-3-yl] ester IUPAC Name: [(E,2S,3R)-2-(hexadecanoylamino)-1-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-disulfooxyoxan-2-yl]oxyoctadec-4-en-3-yl] benzoate Traditional Name: benzoic acid [(E,1R)-1-[(1S)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-6-methylol-3,4-disulfoxy-tetrahydropyran-2-yl]oxy-1-palmitamido-ethyl]hexadec-2-enyl] ester Formula: C47H81NO15S2 MolecularWeight: 964.27374

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)OS(=O)(=O)O)OS(=O)(=O)O)C(C=CCCCCCCCCCCCCC)OC(=O)C2=CC=CC=C2

Isomeric SMILES

CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)OS(=O)(=O)O)[C@@H](/C=C/CCCCCCCCCCCCC)OC(=O)C2=CC=CC=C2

InChI

InChI=1S/C47H81NO15S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-34-40(60-46(52)38-32-28-27-29-33-38)39(48-42(50)35-31-26-24-22-20-18-16-14-12-10-8-6-4-2)37-59-47-45(63-65(56,57)58)44(62-64(53,54)55)43(51)41(36-49)61-47/h27-30,32-34,39-41,43-45,47,49,51H,3-26,31,35-37H2,1-2H3,(H,48,50)(H,53,54,55)(H,56,57,58)/b34-30+/t39-,40+,41+,43-,44-,45+,47+/m0/s1