methyl 17-methylsulfanyl-19-pyren-2-yl-bicyclo[13.4.0]nonadeca-1(15),16,18-triene-16-carboxylate

Systemtic Name: methyl 17-methylsulfanyl-19-pyren-2-yl-bicyclo[13.4.0]nonadeca-1(15),16,18-triene-16-carboxylate Openeye Name: methyl 17-methylsulfanyl-19-pyren-2-yl-bicyclo[13.4.0]nonadeca-1(15),16,18-triene-16-carboxylate CAS Name: 17-(methylthio)-19-(2-pyrenyl)-16-bicyclo[13.4.0]nonadeca-1(15),16,18-trienecarboxylic acid methyl ester IUPAC Name: methyl 17-methylsulfanyl-19-pyren-2-ylbicyclo[13.4.0]nonadeca-1(15),16,18-triene-16-carboxylate Traditional Name: 17-(methylthio)-19-pyren-2-yl-bicyclo[13.4.0]nonadeca-1(15),16,18-triene-16-carboxylic acid methyl ester Formula: C38H42O2S MolecularWeight: 562.80388

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C=C(C2=C1CCCCCCCCCCCCC2)C3=CC4=C5C(=C3)C=CC6=C5C(=CC=C6)C=C4)SC

Isomeric SMILES

COC(=O)C1=C(C=C(C2=C1CCCCCCCCCCCCC2)C3=CC4=C5C(=C3)C=CC6=C5C(=CC=C6)C=C4)SC

InChI

InChI=1S/C38H42O2S/c1-40-38(39)37-32-18-13-11-9-7-5-3-4-6-8-10-12-17-31(32)33(25-34(37)41-2)30-23-28-21-19-26-15-14-16-27-20-22-29(24-30)36(28)35(26)27/h14-16,19-25H,3-13,17-18H2,1-2H3