disodium [2-[5-acetamido-2-(hydroxymethyl)-6-[2-(hydroxymethyl)-6-[2-(hydroxymethyl)-4,5-bis(oxidanyl)-6-[(E)-3-(phenylcarbonyloxy)-2-(tetracosanoylamino)octadec-4-enoxy]oxan-3-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-4-[6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxan-3-yl]oxy-6-(hydroxymethyl)-5-oxidanyl-3-sulfonatooxy-oxan-4-yl] sulfate

Systemtic Name: disodium [2-[5-acetamido-2-(hydroxymethyl)-6-[2-(hydroxymethyl)-6-[2-(hydroxymethyl)-4,5-bis(oxidanyl)-6-[(E)-3-(phenylcarbonyloxy)-2-(tetracosanoylamino)octadec-4-enoxy]oxan-3-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-4-[6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxan-3-yl]oxy-6-(hydroxymethyl)-5-oxidanyl-3-sulfonatooxy-oxan-4-yl] sulfate Openeye Name: disodium [2-[5-acetamido-6-[2-[6-[(E)-3-benzoyloxy-2-(tetracosanoylamino)octadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-tetrahydropyran-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-sulfonatooxy-tetrahydropyran-4-yl] sulfate CAS Name: disodium [2-[[5-acetamido-6-[[2-[[6-[(E)-3-benzoyloxy-2-(1-oxotetracosylamino)octadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)-3-oxanyl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)-4-oxanyl]oxy]-2-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyl-2-oxanyl)oxy]-3-oxanyl]oxy]-5-hydroxy-6-(hydroxymethyl)-3-sulfonatooxy-4-oxanyl] sulfate IUPAC Name: disodium [2-[5-acetamido-6-[2-[6-[(E)-3-benzoyloxy-2-(tetracosanoylamino)octadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-sulfonatooxyoxan-4-yl] sulfate Traditional Name: disodium [2-[5-acetamido-6-[2-[6-[(E)-3-benzoyloxy-2-(tetracosanoylamino)octadec-4-enoxy]-4,5-dihydroxy-2-methylol-tetrahydropyran-3-yl]oxy-3,5-dihydroxy-6-methylol-tetrahydropyran-4-yl]oxy-2-methylol-4-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-tetrahydropyran-3-yl]oxy-5-hydroxy-6-methylol-3-sulfato-tetrahydropyran-4-yl] sulfate Formula: C81H138N2Na2O34S2 MolecularWeight: 1794.06496

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)OS(=O)(=O)[O-])OS(=O)(=O)[O-])OC5C(C(C(C(O5)C)O)O)O)NC(=O)C)O)O)O)C(C=CCCCCCCCCCCCCC)OC(=O)C6=CC=CC=C6.[Na+].[Na+]

Isomeric SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)OS(=O)(=O)[O-])OS(=O)(=O)[O-])OC5C(C(C(C(O5)C)O)O)O)NC(=O)C)O)O)O)C(/C=C/CCCCCCCCCCCCC)OC(=O)C6=CC=CC=C6.[Na+].[Na+]

InChI

InChI=1S/C81H140N2O34S2.2Na/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-41-45-60(89)83-54(55(107-76(98)53-42-38-37-39-43-53)44-40-35-33-31-29-27-18-16-14-12-10-8-6-2)50-105-78-68(96)66(94)70(58(48-86)111-78)112-80-69(97)73(63(91)56(46-84)108-80)115-77-61(82-52(4)88)72(114-79-67(95)65(93)62(90)51(3)106-79)71(59(49-87)110-77)113-81-75(117-119(102,103)104)74(116-118(99,100)101)64(92)57(47-85)109-81;;/h37-40,42-44,51,54-59,61-75,77-81,84-87,90-97H,5-36,41,45-50H2,1-4H3,(H,82,88)(H,83,89)(H,99,100,101)(H,102,103,104);;/q;2*+1/p-2/b44-40+;;