2-[7-bromanyl-1-(2,2-dimethylpropyl)-5-naphthalen-1-yl-2-oxidanylidene-5H-4,1-benzothiazepin-3-yl]ethanoic acid

Systemtic Name: 2-[7-bromanyl-1-(2,2-dimethylpropyl)-5-naphthalen-1-yl-2-oxidanylidene-5H-4,1-benzothiazepin-3-yl]ethanoic acid Openeye Name: 2-[7-bromo-1-(2,2-dimethylpropyl)-5-(1-naphthyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetic acid CAS Name: 2-[7-bromo-1-(2,2-dimethylpropyl)-5-(1-naphthalenyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetic acid IUPAC Name: 2-[7-bromo-1-(2,2-dimethylpropyl)-5-naphthalen-1-yl-2-oxo-5H-4,1-benzothiazepin-3-yl]acetic acid Traditional Name: 2-[7-bromo-2-keto-5-(1-naphthyl)-1-neopentyl-5H-4,1-benzothiazepin-3-yl]acetic acid Formula: C26H26BrNO3S MolecularWeight: 512.45854

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)CN1C2=C(C=C(C=C2)Br)C(SC(C1=O)CC(=O)O)C3=CC=CC4=CC=CC=C43

Isomeric SMILES

CC(C)(C)CN1C2=C(C=C(C=C2)Br)C(SC(C1=O)CC(=O)O)C3=CC=CC4=CC=CC=C43

InChI

InChI=1S/C26H26BrNO3S/c1-26(2,3)15-28-21-12-11-17(27)13-20(21)24(32-22(25(28)31)14-23(29)30)19-10-6-8-16-7-4-5-9-18(16)19/h4-13,22,24H,14-15H2,1-3H3,(H,29,30)