sodium [(2S,3R,4S,6R)-2-[(2R,3R,4R,5R,6R)-5-acetamido-2-(benzamidomethyl)-6-(9-methoxy-9-oxidanylidene-nonoxy)-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-oxan-3-yl]oxy-6-methyl-3-oxidanyl-oxan-4-yl] sulfate

Systemtic Name: sodium [(2S,3R,4S,6R)-2-[(2R,3R,4R,5R,6R)-5-acetamido-2-(benzamidomethyl)-6-(9-methoxy-9-oxidanylidene-nonoxy)-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-oxan-3-yl]oxy-6-methyl-3-oxidanyl-oxan-4-yl] sulfate Openeye Name: sodium [(2S,3R,4S,6R)-2-[(2R,3R,4R,5R,6R)-5-acetamido-2-(benzamidomethyl)-6-(9-methoxy-9-oxo-nonoxy)-4-[(2S,3S,4R,5R,6S)-3,4,5-tribenzyloxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-3-hydroxy-6-methyl-tetrahydropyran-4-yl] sulfate CAS Name: sodium [(2S,3R,4S,6R)-2-[[(2R,3R,4R,5R,6R)-5-acetamido-2-(benzamidomethyl)-6-(9-methoxy-9-oxononoxy)-4-[[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)-2-oxanyl]oxy]-3-oxanyl]oxy]-3-hydroxy-6-methyl-4-oxanyl] sulfate IUPAC Name: sodium [(2S,3R,4S,6R)-2-[(2R,3R,4R,5R,6R)-5-acetamido-2-(benzamidomethyl)-6-(9-methoxy-9-oxononoxy)-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-3-yl]oxy-3-hydroxy-6-methyloxan-4-yl] sulfate Traditional Name: sodium [(2S,3R,4S,6R)-2-[(2R,3R,4R,5R,6R)-5-acetamido-2-(benzamidomethyl)-6-(9-keto-9-methoxy-nonoxy)-4-[(2S,3S,4R,5R,6S)-3,4,5-tribenzoxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-3-hydroxy-6-methyl-tetrahydropyran-4-yl] sulfate Formula: C58H75N2NaO18S MolecularWeight: 1143.27347

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC(C(C(O1)OC2C(OC(C(C2OC3C(C(C(C(O3)C)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)NC(=O)C)OCCCCCCCCC(=O)OC)CNC(=O)C7=CC=CC=C7)O)OS(=O)(=O)[O-].[Na+]

Isomeric SMILES

C[C@@H]1C[C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)NC(=O)C)OCCCCCCCCC(=O)OC)CNC(=O)C7=CC=CC=C7)O)OS(=O)(=O)[O-].[Na+]

InChI

InChI=1S/C58H76N2O18S.Na/c1-38-33-45(78-79(65,66)67)49(63)57(73-38)76-51-46(34-59-55(64)44-29-19-12-20-30-44)75-56(69-32-22-8-6-5-7-21-31-47(62)68-4)48(60-40(3)61)52(51)77-58-54(72-37-43-27-17-11-18-28-43)53(71-36-42-25-15-10-16-26-42)50(39(2)74-58)70-35-41-23-13-9-14-24-41;/h9-20,23-30,38-39,45-46,48-54,56-58,63H,5-8,21-22,31-37H2,1-4H3,(H,59,64)(H,60,61)(H,65,66,67);/q;+1/p-1/t38-,39+,45+,46-,48-,49-,50-,51-,52-,53-,54+,56-,57+,58+;/m1./s1