ethyl (12cS,12dS)-5-bromanyl-2,7-ditert-butyl-12c,12d-dimethyl-benzo[e]pyrene-10-carboxylate

Systemtic Name: ethyl (12cS,12dS)-5-bromanyl-2,7-ditert-butyl-12c,12d-dimethyl-benzo[e]pyrene-10-carboxylate Openeye Name: ethyl (12cS,12dS)-5-bromo-2,7-ditert-butyl-12c,12d-dimethyl-benzo[e]pyrene-10-carboxylate CAS Name: (12cS,12dS)-5-bromo-2,7-ditert-butyl-12c,12d-dimethyl-10-benzo[e]pyrenecarboxylic acid ethyl ester IUPAC Name: ethyl (12cS,12dS)-5-bromo-2,7-ditert-butyl-12c,12d-dimethylbenzo[e]pyrene-10-carboxylate Traditional Name: (12cS,12dS)-5-bromo-2,7-ditert-butyl-12c,12d-dimethyl-benzo[e]pyrene-10-carboxylic acid ethyl ester Formula: C33H37BrO2 MolecularWeight: 545.54968

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC2=C3C=C(C=C4C3(C5(C(=CC(=CC5=C2C=C1)C(C)(C)C)C=C4Br)C)C)C(C)(C)C

Isomeric SMILES

CCOC(=O)C1=CC2=C3C=C(C=C4[C@@]3([C@]5(C(=CC(=CC5=C2C=C1)C(C)(C)C)C=C4Br)C)C)C(C)(C)C

InChI

InChI=1S/C33H37BrO2/c1-10-36-29(35)19-11-12-23-24(13-19)26-16-21(31(5,6)7)17-27-28(34)18-22-14-20(30(2,3)4)15-25(23)32(22,8)33(26,27)9/h11-18H,10H2,1-9H3/t32-,33+/m0/s1