[(2R,3R,4S,5R,6S)-6-[(E)-N-(4-chlorophenyl)-N'-[(4-methylphenyl)carbamothioyl]carbamimidoyl]sulfanyl-3,4,5-tris(phenylcarbonyloxy)oxan-2-yl]methyl benzoate

Systemtic Name: [(2R,3R,4S,5R,6S)-6-[(E)-N-(4-chlorophenyl)-N'-[(4-methylphenyl)carbamothioyl]carbamimidoyl]sulfanyl-3,4,5-tris(phenylcarbonyloxy)oxan-2-yl]methyl benzoate Openeye Name: [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[(E)-N-(4-chlorophenyl)-N'-(p-tolylcarbamothioyl)carbamimidoyl]sulfanyl-tetrahydropyran-2-yl]methyl benzoate CAS Name: benzoic acid [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[[(E)-(4-chloroanilino)-[(4-methylanilino)-sulfanylidenemethyl]iminomethyl]thio]-2-oxanyl]methyl ester IUPAC Name: [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[(E)-N-(4-chlorophenyl)-N'-[(4-methylphenyl)carbamothioyl]carbamimidoyl]sulfanyloxan-2-yl]methyl benzoate Traditional Name: benzoic acid [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[[(E)-N-(4-chlorophenyl)-N'-(p-tolylthiocarbamoyl)amidino]thio]tetrahydropyran-2-yl]methyl ester Formula: C49H40ClN3O9S2 MolecularWeight: 914.4396

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)NC(=S)N=C(NC2=CC=C(C=C2)Cl)SC3C(C(C(C(O3)COC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7

Isomeric SMILES

CC1=CC=C(C=C1)NC(=S)/N=C(\NC2=CC=C(C=C2)Cl)/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7

InChI

InChI=1S/C49H40ClN3O9S2/c1-31-22-26-37(27-23-31)51-48(63)53-49(52-38-28-24-36(50)25-29-38)64-47-42(62-46(57)35-20-12-5-13-21-35)41(61-45(56)34-18-10-4-11-19-34)40(60-44(55)33-16-8-3-9-17-33)39(59-47)30-58-43(54)32-14-6-2-7-15-32/h2-29,39-42,47H,30H2,1H3,(H2,51,52,53,63)/t39-,40-,41+,42-,47+/m1/s1