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

Systemtic Name: sodium [(2R,3R,4S,5S,6S)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-(9-methoxy-9-oxidanylidene-nonoxy)-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-6-(chloromethyl)-3,5-bis(oxidanyl)oxan-4-yl] sulfate Openeye Name: sodium [(2R,3R,4S,5S,6S)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-(benzyloxymethyl)-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-6-(chloromethyl)-3,5-dihydroxy-tetrahydropyran-4-yl] sulfate CAS Name: sodium [(2R,3R,4S,5S,6S)-2-[[(2R,3S,4R,5R,6R)-5-acetamido-6-(9-methoxy-9-oxononoxy)-4-[[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)-2-oxanyl]oxy]-2-(phenylmethoxymethyl)-3-oxanyl]oxy]-6-(chloromethyl)-3,5-dihydroxy-4-oxanyl] sulfate IUPAC Name: sodium [(2R,3R,4S,5S,6S)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-(9-methoxy-9-oxononoxy)-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-6-(chloromethyl)-3,5-dihydroxyoxan-4-yl] sulfate Traditional Name: sodium [(2R,3R,4S,5S,6S)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-(benzoxymethyl)-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-6-(chloromethyl)-3,5-dihydroxy-tetrahydropyran-4-yl] sulfate Formula: C58H75ClNNaO19S MolecularWeight: 1180.71917

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CCl)O)OS(=O)(=O)[O-])O)COCC4=CC=CC=C4)OCCCCCCCCC(=O)OC)NC(=O)C)OCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7.[Na+]

Isomeric SMILES

C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CCl)O)OS(=O)(=O)[O-])O)COCC4=CC=CC=C4)OCCCCCCCCC(=O)OC)NC(=O)C)OCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7.[Na+]

InChI

InChI=1S/C58H76ClNO19S.Na/c1-38-50(71-34-41-24-14-9-15-25-41)54(72-35-42-26-16-10-17-27-42)55(73-36-43-28-18-11-19-29-43)58(74-38)78-52-47(60-39(2)61)56(70-31-21-7-5-4-6-20-30-46(62)68-3)76-45(37-69-33-40-22-12-8-13-23-40)51(52)77-57-49(64)53(79-80(65,66)67)48(63)44(32-59)75-57;/h8-19,22-29,38,44-45,47-58,63-64H,4-7,20-21,30-37H2,1-3H3,(H,60,61)(H,65,66,67);/q;+1/p-1/t38-,44+,45+,47+,48-,49+,50+,51+,52+,53-,54+,55-,56+,57-,58-;/m0./s1