methyl 4-[3-[4-(4-hydroxyphenyl)piperazin-1-yl]propyl]-3-oxidanyl-7-phenylmethoxy-2,3-dihydro-1,5-benzoxathiepine-4-carboxylate

Systemtic Name: methyl 4-[3-[4-(4-hydroxyphenyl)piperazin-1-yl]propyl]-3-oxidanyl-7-phenylmethoxy-2,3-dihydro-1,5-benzoxathiepine-4-carboxylate Openeye Name: methyl 7-benzyloxy-3-hydroxy-4-[3-[4-(4-hydroxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,5-benzoxathiepine-4-carboxylate CAS Name: 3-hydroxy-4-[3-[4-(4-hydroxyphenyl)-1-piperazinyl]propyl]-7-phenylmethoxy-2,3-dihydro-1,5-benzoxathiepin-4-carboxylic acid methyl ester IUPAC Name: methyl 3-hydroxy-4-[3-[4-(4-hydroxyphenyl)piperazin-1-yl]propyl]-7-phenylmethoxy-2,3-dihydro-1,5-benzoxathiepine-4-carboxylate Traditional Name: 7-benzoxy-3-hydroxy-4-[3-[4-(4-hydroxyphenyl)piperazino]propyl]-2,3-dihydro-1,5-benzoxathiepin-4-carboxylic acid methyl ester Formula: C31H36N2O6S MolecularWeight: 564.69234

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1(C(COC2=C(S1)C=C(C=C2)OCC3=CC=CC=C3)O)CCCN4CCN(CC4)C5=CC=C(C=C5)O

Isomeric SMILES

COC(=O)C1(C(COC2=C(S1)C=C(C=C2)OCC3=CC=CC=C3)O)CCCN4CCN(CC4)C5=CC=C(C=C5)O

InChI

InChI=1S/C31H36N2O6S/c1-37-30(36)31(14-5-15-32-16-18-33(19-17-32)24-8-10-25(34)11-9-24)29(35)22-39-27-13-12-26(20-28(27)40-31)38-21-23-6-3-2-4-7-23/h2-4,6-13,20,29,34-35H,5,14-19,21-22H2,1H3