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

Systemtic Name: methyl 17-methylsulfanyl-19-pyridin-2-yl-bicyclo[13.4.0]nonadeca-1(15),16,18-triene-16-carboxylate Openeye Name: methyl 17-methylsulfanyl-19-(2-pyridyl)bicyclo[13.4.0]nonadeca-1(15),16,18-triene-16-carboxylate CAS Name: 17-(methylthio)-19-(2-pyridinyl)-16-bicyclo[13.4.0]nonadeca-1(15),16,18-trienecarboxylic acid methyl ester IUPAC Name: methyl 17-methylsulfanyl-19-pyridin-2-ylbicyclo[13.4.0]nonadeca-1(15),16,18-triene-16-carboxylate Traditional Name: 17-(methylthio)-19-(2-pyridyl)bicyclo[13.4.0]nonadeca-1(15),16,18-triene-16-carboxylic acid methyl ester Formula: C27H37NO2S MolecularWeight: 439.65318

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C=C(C2=C1CCCCCCCCCCCCC2)C3=CC=CC=N3)SC

Isomeric SMILES

COC(=O)C1=C(C=C(C2=C1CCCCCCCCCCCCC2)C3=CC=CC=N3)SC

InChI

InChI=1S/C27H37NO2S/c1-30-27(29)26-22-17-13-11-9-7-5-3-4-6-8-10-12-16-21(22)23(20-25(26)31-2)24-18-14-15-19-28-24/h14-15,18-20H,3-13,16-17H2,1-2H3