3-[18-(2-carboxyethyl)-8-ethyl-3,7,12,17-tetramethyl-13-[(1S)-1-sulfanylethyl]-22,23-dihydroporphyrin-2-yl]propanoic acid

Systemtic Name: 3-[18-(2-carboxyethyl)-8-ethyl-3,7,12,17-tetramethyl-13-[(1S)-1-sulfanylethyl]-22,23-dihydroporphyrin-2-yl]propanoic acid Openeye Name: 3-[18-(2-carboxyethyl)-8-ethyl-3,7,12,17-tetramethyl-13-[(1S)-1-sulfanylethyl]-22,23-dihydroporphyrin-2-yl]propanoic acid CAS Name: 3-[18-(2-carboxyethyl)-8-ethyl-13-[(1S)-1-mercaptoethyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid IUPAC Name: 3-[18-(2-carboxyethyl)-8-ethyl-3,7,12,17-tetramethyl-13-[(1S)-1-sulfanylethyl]-22,23-dihydroporphyrin-2-yl]propanoic acid Traditional Name: 3-[18-(2-carboxyethyl)-8-ethyl-13-[(1S)-1-mercaptoethyl]-3,7,12,17-tetramethyl-22,23-dihydroporphin-2-yl]propionic acid Formula: C34H38N4O4S MolecularWeight: 598.75492

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C2C=C3C(=C(C(=CC4=NC(=CC5=NC(=CC(=C1C)N2)C(=C5CCC(=O)O)C)C(=C4C)CCC(=O)O)N3)C(C)S)C

Isomeric SMILES

CCC1=C2C=C3C(=C(C(=CC4=NC(=CC5=NC(=CC(=C1C)N2)C(=C5CCC(=O)O)C)C(=C4C)CCC(=O)O)N3)[C@H](C)S)C

InChI

InChI=1S/C34H38N4O4S/c1-7-21-16(2)24-12-25-17(3)22(8-10-32(39)40)29(36-25)15-30-23(9-11-33(41)42)18(4)26(37-30)14-31-34(20(6)43)19(5)27(38-31)13-28(21)35-24/h12-15,20,35,38,43H,7-11H2,1-6H3,(H,39,40)(H,41,42)/t20-/m0/s1