sodium [(2R,3R,4R,5S,6R)-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-5-chloranyl-3-oxidanyl-6-(phenylmethoxymethyl)oxan-4-yl] sulfate

Systemtic Name: sodium [(2R,3R,4R,5S,6R)-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-5-chloranyl-3-oxidanyl-6-(phenylmethoxymethyl)oxan-4-yl] sulfate Openeye Name: sodium [(2R,3R,4R,5S,6R)-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-(benzyloxymethyl)-5-chloro-3-hydroxy-tetrahydropyran-4-yl] sulfate CAS Name: sodium [(2R,3R,4R,5S,6R)-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]-5-chloro-3-hydroxy-6-(phenylmethoxymethyl)-4-oxanyl] sulfate IUPAC Name: sodium [(2R,3R,4R,5S,6R)-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-5-chloro-3-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl] sulfate Traditional Name: sodium [(2R,3R,4R,5S,6R)-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-(benzoxymethyl)-5-chloro-3-hydroxy-tetrahydropyran-4-yl] sulfate Formula: C65H81ClNNaO19S MolecularWeight: 1270.84171

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)COCC4=CC=CC=C4)Cl)OS(=O)(=O)[O-])O)COCC5=CC=CC=C5)OCCCCCCCCC(=O)OC)NC(=O)C)OCC6=CC=CC=C6)OCC7=CC=CC=C7)OCC8=CC=CC=C8.[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)COCC4=CC=CC=C4)Cl)OS(=O)(=O)[O-])O)COCC5=CC=CC=C5)OCCCCCCCCC(=O)OC)NC(=O)C)OCC6=CC=CC=C6)OCC7=CC=CC=C7)OCC8=CC=CC=C8.[Na+]

InChI

InChI=1S/C65H82ClNO19S.Na/c1-44-57(78-39-48-29-17-10-18-30-48)61(79-40-49-31-19-11-20-32-49)62(80-41-50-33-21-12-22-34-50)65(81-44)85-60-55(67-45(2)68)63(77-36-24-7-5-4-6-23-35-53(69)74-3)83-52(43-76-38-47-27-15-9-16-28-47)58(60)84-64-56(70)59(86-87(71,72)73)54(66)51(82-64)42-75-37-46-25-13-8-14-26-46;/h8-22,25-34,44,51-52,54-65,70H,4-7,23-24,35-43H2,1-3H3,(H,67,68)(H,71,72,73);/q;+1/p-1/t44-,51+,52+,54-,55+,56+,57+,58+,59-,60+,61+,62-,63+,64-,65-;/m0./s1