sodium [(3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-oxan-3-yl]oxy-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl] sulfate

Systemtic Name: sodium [(3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-oxan-3-yl]oxy-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl] sulfate Openeye Name: sodium [(3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl] sulfate CAS Name: sodium [(3R,4S,5S,6R)-2-[[(2R,3S,4R,5R,6R)-6-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]-5-hydroxy-2-(hydroxymethyl)-4-[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-3-oxanyl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)-4-oxanyl] sulfate IUPAC Name: sodium [(3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] sulfate Traditional Name: sodium [(3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]-5-hydroxy-2-methylol-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-3,5-dihydroxy-6-methylol-tetrahydropyran-4-yl] sulfate Formula: C57H105NaO20S MolecularWeight: 1165.48637

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC=CCCCCCCCCOCC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)OS(=O)(=O)[O-])O)OC3C(C(C(C(O3)C)O)O)O)O)OCCCCCCCCC=CCCCCCCCC.[Na+]

Isomeric SMILES

CCCCCCCC/C=C\CCCCCCCCOCC(CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OC2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)OS(=O)(=O)[O-])O)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)O)OCCCCCCCC/C=C\CCCCCCCC.[Na+]

InChI

InChI=1S/C57H106O20S.Na/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-69-40-43(70-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)41-71-55-51(65)54(76-56-49(63)48(62)46(60)42(3)72-56)52(45(39-59)74-55)75-57-50(64)53(77-78(66,67)68)47(61)44(38-58)73-57;/h18-21,42-65H,4-17,22-41H2,1-3H3,(H,66,67,68);/q;+1/p-1/b20-18-,21-19-;/t42-,43?,44+,45+,46+,47-,48+,49-,50+,51+,52-,53-,54+,55+,56-,57?;/m0./s1