sodium 5-acetyloxy-3-(2-butoxy-5-methyl-phenyl)sulfanyl-3-carboxy-7-oxidanyl-nonanoate

Systemtic Name: sodium 5-acetyloxy-3-(2-butoxy-5-methyl-phenyl)sulfanyl-3-carboxy-7-oxidanyl-nonanoate Openeye Name: sodium 5-acetoxy-3-(2-butoxy-5-methyl-phenyl)sulfanyl-3-carboxy-7-hydroxy-nonanoate CAS Name: sodium 5-acetyloxy-3-[(2-butoxy-5-methylphenyl)thio]-3-carboxy-7-hydroxynonanoate IUPAC Name: sodium 5-acetyloxy-3-(2-butoxy-5-methylphenyl)sulfanyl-3-carboxy-7-hydroxynonanoate Traditional Name: sodium 5-acetoxy-3-[(2-butoxy-5-methyl-phenyl)thio]-3-carboxy-7-hydroxy-pelargonate Formula: C23H33NaO8S MolecularWeight: 492.55809

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=C(C=C(C=C1)C)SC(CC(CC(CC)O)OC(=O)C)(CC(=O)[O-])C(=O)O.[Na+]

Isomeric SMILES

CCCCOC1=C(C=C(C=C1)C)SC(CC(CC(CC)O)OC(=O)C)(CC(=O)[O-])C(=O)O.[Na+]

InChI

InChI=1S/C23H34O8S.Na/c1-5-7-10-30-19-9-8-15(3)11-20(19)32-23(22(28)29,14-21(26)27)13-18(31-16(4)24)12-17(25)6-2;/h8-9,11,17-18,25H,5-7,10,12-14H2,1-4H3,(H,26,27)(H,28,29);/q;+1/p-1