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

Systemtic Name: sodium [(2S,3R,4S,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-3-oxidanyl-6-(phenylmethoxymethyl)oxan-4-yl] sulfate Openeye Name: sodium [(2S,3R,4S,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-(benzyloxymethyl)-3-hydroxy-tetrahydropyran-4-yl] sulfate CAS Name: sodium [(2S,3R,4S,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]-3-hydroxy-6-(phenylmethoxymethyl)-4-oxanyl] sulfate IUPAC Name: sodium [(2S,3R,4S,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-3-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl] sulfate Traditional Name: sodium [(2S,3R,4S,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-(benzoxymethyl)-3-hydroxy-tetrahydropyran-4-yl] sulfate Formula: C65H82NNaO19S MolecularWeight: 1236.39665

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(CC(O3)COCC4=CC=CC=C4)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[C@H](O3)COCC4=CC=CC=C4)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/C65H83NO19S.Na/c1-45-58(77-40-49-29-17-10-18-30-49)61(78-41-50-31-19-11-20-32-50)62(79-42-51-33-21-12-22-34-51)65(80-45)84-60-56(66-46(2)67)63(76-36-24-7-5-4-6-23-35-55(68)73-3)82-54(44-75-39-48-27-15-9-16-28-48)59(60)83-64-57(69)53(85-86(70,71)72)37-52(81-64)43-74-38-47-25-13-8-14-26-47;/h8-22,25-34,45,52-54,56-65,69H,4-7,23-24,35-44H2,1-3H3,(H,66,67)(H,70,71,72);/q;+1/p-1/t45-,52-,53-,54+,56+,57+,58+,59+,60+,61+,62-,63+,64-,65-;/m0./s1