sodium [2,3,5-trimethyl-4-oxidanyl-6-(7-oxidanyl-7-oxidanylidene-1-phenyl-heptyl)phenyl] sulfate

Systemtic Name: sodium [2,3,5-trimethyl-4-oxidanyl-6-(7-oxidanyl-7-oxidanylidene-1-phenyl-heptyl)phenyl] sulfate Openeye Name: sodium [4-hydroxy-2-(7-hydroxy-7-oxo-1-phenyl-heptyl)-3,5,6-trimethyl-phenyl] sulfate CAS Name: sodium [4-hydroxy-2-(7-hydroxy-7-oxo-1-phenylheptyl)-3,5,6-trimethylphenyl] sulfate IUPAC Name: sodium [4-hydroxy-2-(7-hydroxy-7-oxo-1-phenylheptyl)-3,5,6-trimethylphenyl] sulfate Traditional Name: sodium [4-hydroxy-2-(7-hydroxy-7-keto-1-phenyl-heptyl)-3,5,6-trimethyl-phenyl] sulfate Formula: C22H27NaO7S MolecularWeight: 458.50035

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=C(C(=C1O)C)C(CCCCCC(=O)O)C2=CC=CC=C2)OS(=O)(=O)[O-])C.[Na+]

Isomeric SMILES

CC1=C(C(=C(C(=C1O)C)C(CCCCCC(=O)O)C2=CC=CC=C2)OS(=O)(=O)[O-])C.[Na+]

InChI

InChI=1S/C22H28O7S.Na/c1-14-15(2)22(29-30(26,27)28)20(16(3)21(14)25)18(17-10-6-4-7-11-17)12-8-5-9-13-19(23)24;/h4,6-7,10-11,18,25H,5,8-9,12-13H2,1-3H3,(H,23,24)(H,26,27,28);/q;+1/p-1