methyl 3-[(1R,2S)-2-oxidanyl-3-oxidanylidene-1-[2-(8-phenyloctyl)phenyl]-3-pyrrol-1-yl-propyl]sulfanylpropanoate

Systemtic Name: methyl 3-[(1R,2S)-2-oxidanyl-3-oxidanylidene-1-[2-(8-phenyloctyl)phenyl]-3-pyrrol-1-yl-propyl]sulfanylpropanoate Openeye Name: methyl 3-[(1R,2S)-2-hydroxy-3-oxo-1-[2-(8-phenyloctyl)phenyl]-3-pyrrol-1-yl-propyl]sulfanylpropanoate CAS Name: 3-[[(1R,2S)-2-hydroxy-3-oxo-1-[2-(8-phenyloctyl)phenyl]-3-(1-pyrrolyl)propyl]thio]propanoic acid methyl ester IUPAC Name: methyl 3-[(1R,2S)-2-hydroxy-3-oxo-1-[2-(8-phenyloctyl)phenyl]-3-pyrrol-1-ylpropyl]sulfanylpropanoate Traditional Name: 3-[[(1R,2S)-2-hydroxy-3-keto-1-[2-(8-phenyloctyl)phenyl]-3-pyrrol-1-yl-propyl]thio]propionic acid methyl ester Formula: C31H39NO4S MolecularWeight: 521.71066

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCSC(C1=CC=CC=C1CCCCCCCCC2=CC=CC=C2)C(C(=O)N3C=CC=C3)O

Isomeric SMILES

COC(=O)CCS[C@H](C1=CC=CC=C1CCCCCCCCC2=CC=CC=C2)[C@H](C(=O)N3C=CC=C3)O

InChI

InChI=1S/C31H39NO4S/c1-36-28(33)21-24-37-30(29(34)31(35)32-22-13-14-23-32)27-20-12-11-19-26(27)18-10-5-3-2-4-7-15-25-16-8-6-9-17-25/h6,8-9,11-14,16-17,19-20,22-23,29-30,34H,2-5,7,10,15,18,21,24H2,1H3/t29-,30-/m1/s1