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

Systemtic Name: sodium [(2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-[5-[[2-ethoxy-3,4-bis(oxidanylidene)cyclobuten-1-yl]amino]pentoxy]-6-(hydroxymethyl)-5-oxidanyl-oxan-4-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methyl sulfate Openeye Name: sodium [(2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-[5-[(2-ethoxy-3,4-dioxo-cyclobuten-1-yl)amino]pentoxy]-5-hydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl sulfate CAS Name: sodium [(2R,3S,4S,5R,6R)-6-[[(2R,3R,4R,5R,6R)-3-acetamido-2-[5-[(2-ethoxy-3,4-dioxo-1-cyclobutenyl)amino]pentoxy]-5-hydroxy-6-(hydroxymethyl)-4-oxanyl]oxy]-3,4,5-trihydroxy-2-oxanyl]methyl sulfate IUPAC Name: sodium [(2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-[5-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]pentoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl sulfate Traditional Name: sodium [(2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-[5-[(2-ethoxy-3,4-diketo-cyclobuten-1-yl)amino]pentoxy]-5-hydroxy-6-methylol-tetrahydropyran-4-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl sulfate Formula: C25H39N2NaO17S MolecularWeight: 694.63513

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C(=O)C1=O)NCCCCCOC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)COS(=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)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COS(=O)(=O)[O-])O)O)O)NC(=O)C.[Na+]

InChI

InChI=1S/C25H40N2O17S.Na/c1-3-39-22-14(18(32)20(22)34)26-7-5-4-6-8-40-24-15(27-11(2)29)23(17(31)12(9-28)42-24)44-25-21(35)19(33)16(30)13(43-25)10-41-45(36,37)38;/h12-13,15-17,19,21,23-26,28,30-31,33,35H,3-10H2,1-2H3,(H,27,29)(H,36,37,38);/q;+1/p-1/t12-,13-,15-,16-,17+,19+,21-,23-,24-,25+;/m1./s1