sodium [(2S,3R,4S,5S,6R)-2-[(2S,3S,4R,5R,6R)-5-acetamido-2-[benzamido(oxidanyl)methyl]-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-3,5-bis(oxidanyl)oxan-4-yl] sulfate

Systemtic Name: sodium [(2S,3R,4S,5S,6R)-2-[(2S,3S,4R,5R,6R)-5-acetamido-2-[benzamido(oxidanyl)methyl]-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-3,5-bis(oxidanyl)oxan-4-yl] sulfate Openeye Name: sodium [(2S,3R,4S,5S,6R)-2-[(2S,3S,4R,5R,6R)-5-acetamido-2-[benzamido(hydroxy)methyl]-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-3,5-dihydroxy-6-methyl-tetrahydropyran-4-yl] sulfate CAS Name: sodium [(2S,3R,4S,5S,6R)-2-[[(2S,3S,4R,5R,6R)-5-acetamido-2-[benzamido(hydroxy)methyl]-6-(9-methoxy-9-oxononoxy)-4-[[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)-2-oxanyl]oxy]-3-oxanyl]oxy]-3,5-dihydroxy-6-methyl-4-oxanyl] sulfate IUPAC Name: sodium [(2S,3R,4S,5S,6R)-2-[(2S,3S,4R,5R,6R)-5-acetamido-2-[benzamido(hydroxy)methyl]-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-3,5-dihydroxy-6-methyloxan-4-yl] sulfate Traditional Name: sodium [(2S,3R,4S,5S,6R)-2-[(2S,3S,4R,5R,6R)-5-acetamido-2-[benzamido(hydroxy)methyl]-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-3,5-dihydroxy-6-methyl-tetrahydropyran-4-yl] sulfate Formula: C58H75N2NaO20S MolecularWeight: 1175.27227

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(C(C(O1)OC2C(C(C(OC2C(NC(=O)C3=CC=CC=C3)O)OCCCCCCCCC(=O)OC)NC(=O)C)OC4C(C(C(C(O4)C)OCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7)O)OS(=O)(=O)[O-])O.[Na+]

Isomeric SMILES

C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(NC(=O)C3=CC=CC=C3)O)OCCCCCCCCC(=O)OC)NC(=O)C)O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)OCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7)O)OS(=O)(=O)[O-])O.[Na+]

InChI

InChI=1S/C58H76N2O20S.Na/c1-36-45(63)49(80-81(67,68)69)46(64)57(75-36)78-51-48(44(59-38(3)61)56(71-32-22-8-6-5-7-21-31-43(62)70-4)79-52(51)55(66)60-54(65)42-29-19-12-20-30-42)77-58-53(74-35-41-27-17-11-18-28-41)50(73-34-40-25-15-10-16-26-40)47(37(2)76-58)72-33-39-23-13-9-14-24-39;/h9-20,23-30,36-37,44-53,55-58,63-64,66H,5-8,21-22,31-35H2,1-4H3,(H,59,61)(H,60,65)(H,67,68,69);/q;+1/p-1/t36-,37+,44-,45+,46-,47-,48-,49+,50-,51+,52+,53+,55?,56-,57+,58+;/m1./s1