sodium [(2R,3R,4R,5R)-5-acetamido-4-[(2R,3R,4S,5S,6S)-6-methoxycarbonyl-3,4,5-tris(phenylcarbonyloxy)oxan-2-yl]oxy-2-(phenylcarbonyloxymethyl)-6-phenylmethoxy-oxan-3-yl] sulfate

Systemtic Name: sodium [(2R,3R,4R,5R)-5-acetamido-4-[(2R,3R,4S,5S,6S)-6-methoxycarbonyl-3,4,5-tris(phenylcarbonyloxy)oxan-2-yl]oxy-2-(phenylcarbonyloxymethyl)-6-phenylmethoxy-oxan-3-yl] sulfate Openeye Name: sodium [(2R,3R,4R,5R)-5-acetamido-2-(benzoyloxymethyl)-6-benzyloxy-4-[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-methoxycarbonyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] sulfate CAS Name: sodium [(2R,3R,4R,5R)-5-acetamido-2-(benzoyloxymethyl)-6-phenylmethoxy-4-[[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-methoxycarbonyl-2-oxanyl]oxy]-3-oxanyl] sulfate IUPAC Name: sodium [(2R,3R,4R,5R)-5-acetamido-2-(benzoyloxymethyl)-6-phenylmethoxy-4-[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-methoxycarbonyloxan-2-yl]oxyoxan-3-yl] sulfate Traditional Name: sodium [(2R,3R,4R,5R)-5-acetamido-6-benzoxy-2-(benzoyloxymethyl)-4-[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-carbomethoxy-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] sulfate Formula: C50H46NNaO19S MolecularWeight: 1019.95031

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1C(C(C(OC1OCC2=CC=CC=C2)COC(=O)C3=CC=CC=C3)OS(=O)(=O)[O-])OC4C(C(C(C(O4)C(=O)OC)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7.[Na+]

Isomeric SMILES

CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1OCC2=CC=CC=C2)COC(=O)C3=CC=CC=C3)OS(=O)(=O)[O-])O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)OC)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7.[Na+]

InChI

InChI=1S/C50H47NO19S.Na/c1-30(52)51-37-39(38(70-71(58,59)60)36(29-62-44(53)32-20-10-4-11-21-32)64-49(37)63-28-31-18-8-3-9-19-31)68-50-43(67-47(56)35-26-16-7-17-27-35)41(66-46(55)34-24-14-6-15-25-34)40(42(69-50)48(57)61-2)65-45(54)33-22-12-5-13-23-33;/h3-27,36-43,49-50H,28-29H2,1-2H3,(H,51,52)(H,58,59,60);/q;+1/p-1/t36-,37-,38+,39-,40+,41+,42+,43-,49?,50-;/m1./s1