[6-[(E)-[5-[(2-bromanyl-4-methoxy-3-methyl-5-propan-2-yloxy-phenyl)methyl]-4-ethanoyl-3,6-bis(oxidanylidene)piperazin-2-ylidene]methyl]-4-methyl-1,3-benzodioxol-5-yl] 4-methylbenzenesulfonate

Systemtic Name: [6-[(E)-[5-[(2-bromanyl-4-methoxy-3-methyl-5-propan-2-yloxy-phenyl)methyl]-4-ethanoyl-3,6-bis(oxidanylidene)piperazin-2-ylidene]methyl]-4-methyl-1,3-benzodioxol-5-yl] 4-methylbenzenesulfonate Openeye Name: [6-[(E)-[4-acetyl-5-[(2-bromo-5-isopropoxy-4-methoxy-3-methyl-phenyl)methyl]-3,6-dioxo-piperazin-2-ylidene]methyl]-4-methyl-1,3-benzodioxol-5-yl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [6-[(E)-[4-acetyl-5-[(2-bromo-4-methoxy-3-methyl-5-propan-2-yloxyphenyl)methyl]-3,6-dioxo-2-piperazinylidene]methyl]-4-methyl-1,3-benzodioxol-5-yl] ester IUPAC Name: [6-[(E)-[4-acetyl-5-[(2-bromo-4-methoxy-3-methyl-5-propan-2-yloxyphenyl)methyl]-3,6-dioxopiperazin-2-ylidene]methyl]-4-methyl-1,3-benzodioxol-5-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [6-[(E)-[4-acetyl-5-(2-bromo-5-isopropoxy-4-methoxy-3-methyl-benzyl)-3,6-diketo-piperazin-2-ylidene]methyl]-4-methyl-1,3-benzodioxol-5-yl] ester Formula: C34H35BrN2O10S MolecularWeight: 743.6181

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C3=C(C=C2C=C4C(=O)N(C(C(=O)N4)CC5=CC(=C(C(=C5Br)C)OC)OC(C)C)C(=O)C)OCO3)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C3=C(C=C2/C=C/4\C(=O)N(C(C(=O)N4)CC5=CC(=C(C(=C5Br)C)OC)OC(C)C)C(=O)C)OCO3)C

InChI

InChI=1S/C34H35BrN2O10S/c1-17(2)46-28-14-22(29(35)19(4)31(28)43-7)13-26-33(39)36-25(34(40)37(26)21(6)38)12-23-15-27-32(45-16-44-27)20(5)30(23)47-48(41,42)24-10-8-18(3)9-11-24/h8-12,14-15,17,26H,13,16H2,1-7H3,(H,36,39)/b25-12+