sodium [(2R,3R,4R,5R,6S)-2-[[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]-2-oxidanylidene-ethoxy]methyl]-4,5-bis(oxidanyl)-6-[(E,2S,3R)-3-oxidanyl-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-enoxy]oxan-3-yl] sulfate

Systemtic Name: sodium [(2R,3R,4R,5R,6S)-2-[[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]-2-oxidanylidene-ethoxy]methyl]-4,5-bis(oxidanyl)-6-[(E,2S,3R)-3-oxidanyl-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-enoxy]oxan-3-yl] sulfate Openeye Name: sodium [(2R,3R,4R,5R,6S)-2-[[2-[2-[[5-(dimethylamino)-1-naphthyl]sulfonylamino]ethylamino]-2-oxo-ethoxy]methyl]-4,5-dihydroxy-6-[(E,2S,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-enoxy]tetrahydropyran-3-yl] sulfate CAS Name: sodium [(2R,3R,4R,5R,6S)-2-[[2-[2-[[5-(dimethylamino)-1-naphthalenyl]sulfonylamino]ethylamino]-2-oxoethoxy]methyl]-4,5-dihydroxy-6-[(E,2S,3R)-3-hydroxy-2-[[(Z)-1-oxotetracos-15-enyl]amino]octadec-4-enoxy]-3-oxanyl] sulfate IUPAC Name: sodium [(2R,3R,4R,5R,6S)-2-[[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]-2-oxoethoxy]methyl]-4,5-dihydroxy-6-[(E,2S,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-enoxy]oxan-3-yl] sulfate Traditional Name: sodium [(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-[(E,2S,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-enoxy]-2-[[2-keto-2-[2-(naphthionylamino)ethylamino]ethoxy]methyl]tetrahydropyran-3-yl] sulfate Formula: C64H109N4NaO14S2 MolecularWeight: 1245.68843

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)COCC(=O)NCCNS(=O)(=O)C2=CC=CC3=C2C=CC=C3N(C)C)OS(=O)(=O)[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)COCC(=O)NCCNS(=O)(=O)C2=CC=CC3=C2C=CC=C3N(C)C)OS(=O)(=O)[O-])O)O)NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)O.[Na+]

InChI

InChI=1S/C64H110N4O14S2.Na/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-46-59(70)67-54(56(69)44-37-35-33-31-29-27-18-16-14-12-10-8-6-2)49-80-64-62(73)61(72)63(82-84(76,77)78)57(81-64)50-79-51-60(71)65-47-48-66-83(74,75)58-45-40-41-52-53(58)42-39-43-55(52)68(3)4;/h19-20,37,39-45,54,56-57,61-64,66,69,72-73H,5-18,21-36,38,46-51H2,1-4H3,(H,65,71)(H,67,70)(H,76,77,78);/q;+1/p-1/b20-19-,44-37+;/t54-,56+,57+,61+,62+,63-,64-;/m0./s1