3-[1-methoxycarbonyl-5,6,7-trimethyl-3,8-bis(oxidanyl)-9-oxidanylidene-xanthen-2-yl]sulfanyl-2-oxidanyl-propanoic acid

Systemtic Name: 3-[1-methoxycarbonyl-5,6,7-trimethyl-3,8-bis(oxidanyl)-9-oxidanylidene-xanthen-2-yl]sulfanyl-2-oxidanyl-propanoic acid Openeye Name: 3-(3,8-dihydroxy-1-methoxycarbonyl-5,6,7-trimethyl-9-oxo-xanthen-2-yl)sulfanyl-2-hydroxy-propanoic acid CAS Name: 3-[(3,8-dihydroxy-1-methoxycarbonyl-5,6,7-trimethyl-9-oxo-2-xanthenyl)thio]-2-hydroxypropanoic acid IUPAC Name: 3-(3,8-dihydroxy-1-methoxycarbonyl-5,6,7-trimethyl-9-oxoxanthen-2-yl)sulfanyl-2-hydroxypropanoic acid Traditional Name: 3-[(1-carbomethoxy-3,8-dihydroxy-9-keto-5,6,7-trimethyl-xanthen-2-yl)thio]-2-hydroxy-propionic acid Formula: C21H20O9S MolecularWeight: 448.4431

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C2=C(C(=C1C)O)C(=O)C3=C(C(=C(C=C3O2)O)SCC(C(=O)O)O)C(=O)OC)C

Isomeric SMILES

CC1=C(C2=C(C(=C1C)O)C(=O)C3=C(C(=C(C=C3O2)O)SCC(C(=O)O)O)C(=O)OC)C

InChI

InChI=1S/C21H20O9S/c1-7-8(2)16(24)15-17(25)13-12(30-18(15)9(7)3)5-10(22)19(14(13)21(28)29-4)31-6-11(23)20(26)27/h5,11,22-24H,6H2,1-4H3,(H,26,27)