sodium [2-[3-[(2R,3R,4R,5S)-2-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-4-[oxidanidyl-bis(oxidanyl)-$l^{4}-sulfanyl]oxy-3,5-bis(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)piperidin-1-yl]propylcarbamoyloxy]-3-[(Z)-octadec-9-enoyl]oxy-propyl] (Z)-octadec-9-enoate

Systemtic Name: sodium [2-[3-[(2R,3R,4R,5S)-2-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-4-[oxidanidyl-bis(oxidanyl)-$l^{4}-sulfanyl]oxy-3,5-bis(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)piperidin-1-yl]propylcarbamoyloxy]-3-[(Z)-octadec-9-enoyl]oxy-propyl] (Z)-octadec-9-enoate Openeye Name: sodium [2-[3-[(2R,3R,4R,5S)-3-[(2R,3R,4S,5S,6R)-4-[dihydroxy(oxido)-$l^{4}-sulfanyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)-1-piperidyl]propylcarbamoyloxy]-3-[(Z)-octadec-9-enoyl]oxy-propyl] (Z)-octadec-9-enoate CAS Name: sodium (Z)-9-octadecenoic acid [2-[[3-[(2R,3R,4R,5S)-3-[[(2R,3R,4S,5S,6R)-4-[dihydroxy(oxido)-$l^{4}-sulfanyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)-1-piperidinyl]propylamino]-oxomethoxy]-3-[(Z)-1-oxooctadec-9-enoxy]propyl] ester IUPAC Name: sodium [2-[3-[(2R,3R,4R,5S)-3-[(2R,3R,4S,5S,6R)-4-[dihydroxy(oxido)-$l^{4}-sulfanyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)piperidin-1-yl]propylcarbamoyloxy]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate Traditional Name: sodium (Z)-octadec-9-enoic acid [2-[3-[(2R,3R,4R,5S)-3-[(2R,3R,4S,5S,6R)-4-[dihydroxy(oxido)sulfuranyl]oxy-3,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-2-methylol-piperidino]propylcarbamoyloxy]-3-[(Z)-octadec-9-enoyl]oxy-propyl] ester Formula: C55H101N2NaO18S MolecularWeight: 1133.44781

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)NCCCN1CC(C(C(C1CO)OC2C(C(C(C(O2)CO)O)OS(O)(O)[O-])O)O)O.[Na+]

Isomeric SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OCC(OC(=O)NCCCN1[C@@H]([C@H]([C@@H]([C@H](C1)O)O)O[C@@H]2O[C@@H]([C@@H]([C@@H]([C@H]2O)OS([O-])(O)O)O)CO)CO)COC(=O)CCCCCCC/C=C\CCCCCCCC.[Na+]

InChI

InChI=1S/C55H102N2O18S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-47(61)70-41-43(42-71-48(62)35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)72-55(66)56-36-33-37-57-38-45(60)49(63)52(44(57)39-58)74-54-51(65)53(75-76(67,68)69)50(64)46(40-59)73-54;/h17-20,43-46,49-54,58-60,63-65,67-69H,3-16,21-42H2,1-2H3,(H,56,66);/q;+1/p-1/b19-17-,20-18-;/t44-,45+,46-,49-,50+,51-,52-,53+,54+;/m1./s1