sodium [(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-4,5-bis(oxidanyl)-2-[(E,2S,3R)-3-oxidanyl-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-enoxy]oxan-3-yl] sulfate

Systemtic Name: sodium [(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-4,5-bis(oxidanyl)-2-[(E,2S,3R)-3-oxidanyl-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-enoxy]oxan-3-yl] sulfate Openeye Name: sodium [(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(E,2S,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-enoxy]tetrahydropyran-3-yl] sulfate CAS Name: sodium [(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(E,2S,3R)-3-hydroxy-2-[[(Z)-1-oxotetracos-15-enyl]amino]octadec-4-enoxy]-3-oxanyl] sulfate IUPAC Name: sodium [(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(E,2S,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-enoxy]oxan-3-yl] sulfate Traditional Name: sodium [(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-[(E,2S,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-enoxy]-6-methylol-tetrahydropyran-3-yl] sulfate Formula: C48H90NNaO11S MolecularWeight: 912.28307

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)O)O)OS(=O)(=O)[O-])NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)O.[Na+]

Isomeric SMILES

CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)OS(=O)(=O)[O-])NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)O.[Na+]

InChI

InChI=1S/C48H91NO11S.Na/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)40-58-48-47(60-61(55,56)57)46(54)45(53)43(39-50)59-48;/h17-18,35,37,41-43,45-48,50-51,53-54H,3-16,19-34,36,38-40H2,1-2H3,(H,49,52)(H,55,56,57);/q;+1/p-1/b18-17-,37-35+;/t41-,42+,43+,45-,46-,47+,48+;/m0./s1