(3aR,7R,7aS)-7-(3-bromanyl-5-methoxy-4-oxidanyl-phenyl)-2-[5-(5-chloranyl-3-methyl-1-benzothiophen-2-yl)-2-methyl-pyrazol-3-yl]-6-ethenyl-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione

Systemtic Name: (3aR,7R,7aS)-7-(3-bromanyl-5-methoxy-4-oxidanyl-phenyl)-2-[5-(5-chloranyl-3-methyl-1-benzothiophen-2-yl)-2-methyl-pyrazol-3-yl]-6-ethenyl-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione Openeye Name: (3aR,7R,7aS)-7-(3-bromo-4-hydroxy-5-methoxy-phenyl)-2-[5-(5-chloro-3-methyl-benzothiophen-2-yl)-2-methyl-pyrazol-3-yl]-7a-methyl-6-vinyl-4,7-dihydro-3aH-isoindole-1,3-dione CAS Name: (3aR,7R,7aS)-7-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[5-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-methyl-3-pyrazolyl]-6-ethenyl-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione IUPAC Name: (3aR,7R,7aS)-7-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[5-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-methylpyrazol-3-yl]-6-ethenyl-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione Traditional Name: (3aR,7R,7aS)-7-(3-bromo-4-hydroxy-5-methoxy-phenyl)-2-[5-(5-chloro-3-methyl-benzothiophen-2-yl)-2-methyl-pyrazol-3-yl]-7a-methyl-6-vinyl-4,7-dihydro-3aH-isoindole-1,3-quinone Formula: C31H27BrClN3O4S MolecularWeight: 652.98578

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC2=C1C=C(C=C2)Cl)C3=NN(C(=C3)N4C(=O)C5CC=C(C(C5(C4=O)C)C6=CC(=C(C(=C6)Br)O)OC)C=C)C

Isomeric SMILES

CC1=C(SC2=C1C=C(C=C2)Cl)C3=NN(C(=C3)N4C(=O)[C@@H]5CC=C([C@@H]([C@@]5(C4=O)C)C6=CC(=C(C(=C6)Br)O)OC)C=C)C

InChI

InChI=1S/C31H27BrClN3O4S/c1-6-16-7-9-20-29(38)36(30(39)31(20,3)26(16)17-11-21(32)27(37)23(12-17)40-5)25-14-22(34-35(25)4)28-15(2)19-13-18(33)8-10-24(19)41-28/h6-8,10-14,20,26,37H,1,9H2,2-5H3/t20-,26+,31+/m0/s1