6-bromanyl-2-[[4-(5-methoxy-5-oxidanylidene-pentyl)sulfonylphenyl]methyl]-1-oxidanylidene-4-phenyl-isoquinoline-3-carboxylic acid

Systemtic Name: 6-bromanyl-2-[[4-(5-methoxy-5-oxidanylidene-pentyl)sulfonylphenyl]methyl]-1-oxidanylidene-4-phenyl-isoquinoline-3-carboxylic acid Openeye Name: 6-bromo-2-[[4-(5-methoxy-5-oxo-pentyl)sulfonylphenyl]methyl]-1-oxo-4-phenyl-isoquinoline-3-carboxylic acid CAS Name: 6-bromo-2-[[4-(5-methoxy-5-oxopentyl)sulfonylphenyl]methyl]-1-oxo-4-phenyl-3-isoquinolinecarboxylic acid IUPAC Name: 6-bromo-2-[[4-(5-methoxy-5-oxopentyl)sulfonylphenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid Traditional Name: 6-bromo-1-keto-2-[4-(5-keto-5-methoxy-pentyl)sulfonylbenzyl]-4-phenyl-isoquinoline-3-carboxylic acid Formula: C29H26BrNO7S MolecularWeight: 612.48824

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCCCS(=O)(=O)C1=CC=C(C=C1)CN2C(=C(C3=C(C2=O)C=CC(=C3)Br)C4=CC=CC=C4)C(=O)O

Isomeric SMILES

COC(=O)CCCCS(=O)(=O)C1=CC=C(C=C1)CN2C(=C(C3=C(C2=O)C=CC(=C3)Br)C4=CC=CC=C4)C(=O)O

InChI

InChI=1S/C29H26BrNO7S/c1-38-25(32)9-5-6-16-39(36,37)22-13-10-19(11-14-22)18-31-27(29(34)35)26(20-7-3-2-4-8-20)24-17-21(30)12-15-23(24)28(31)33/h2-4,7-8,10-15,17H,5-6,9,16,18H2,1H3,(H,34,35)