sodium [(2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxymethyl]-6-[5-[[2-ethoxy-3,4-bis(oxidanylidene)cyclobuten-1-yl]amino]pentoxy]-3-oxidanyl-oxan-4-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]carbonyl sulfate

Systemtic Name: sodium [(2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxymethyl]-6-[5-[[2-ethoxy-3,4-bis(oxidanylidene)cyclobuten-1-yl]amino]pentoxy]-3-oxidanyl-oxan-4-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]carbonyl sulfate Openeye Name: sodium [(2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-6-[5-[(2-ethoxy-3,4-dioxo-cyclobuten-1-yl)amino]pentoxy]-3-hydroxy-tetrahydropyran-4-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carbonyl] sulfate CAS Name: sodium [[(2S,3S,4S,5R,6R)-6-[[(2R,3R,4R,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)-2-oxanyl]oxymethyl]-6-[5-[(2-ethoxy-3,4-dioxo-1-cyclobutenyl)amino]pentoxy]-3-hydroxy-4-oxanyl]oxy]-3,4,5-trihydroxy-2-oxanyl]-oxomethyl] sulfate IUPAC Name: sodium [(2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-[5-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]pentoxy]-3-hydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl] sulfate Traditional Name: sodium [(2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]-6-[5-[(2-ethoxy-3,4-diketo-cyclobuten-1-yl)amino]pentoxy]-3-hydroxy-tetrahydropyran-4-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carbonyl] sulfate Formula: C33H50N3NaO23S MolecularWeight: 911.81117

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C(=O)C1=O)NCCCCCOC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)NC(=O)C)O)OC4C(C(C(C(O4)C(=O)OS(=O)(=O)[O-])O)O)O)NC(=O)C.[Na+]

Isomeric SMILES

CCOC1=C(C(=O)C1=O)NCCCCCO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)OS(=O)(=O)[O-])O)O)O)NC(=O)C.[Na+]

InChI

InChI=1S/C33H51N3O23S.Na/c1-4-52-27-16(21(42)24(27)45)34-8-6-5-7-9-53-32-18(36-13(3)39)28(57-33-26(47)23(44)25(46)29(58-33)30(48)59-60(49,50)51)20(41)15(56-32)11-54-31-17(35-12(2)38)22(43)19(40)14(10-37)55-31;/h14-15,17-20,22-23,25-26,28-29,31-34,37,40-41,43-44,46-47H,4-11H2,1-3H3,(H,35,38)(H,36,39)(H,49,50,51);/q;+1/p-1/t14-,15-,17-,18-,19+,20+,22-,23+,25+,26-,28-,29+,31-,32-,33-;/m1./s1