calcium 3-[4-[3-(4-methoxy-3-oxidanyl-phenyl)propanoyl]-3,5-bis(oxidanyl)phenoxy]propane-1-sulfonate

Systemtic Name: calcium 3-[4-[3-(4-methoxy-3-oxidanyl-phenyl)propanoyl]-3,5-bis(oxidanyl)phenoxy]propane-1-sulfonate Openeye Name: calcium 3-[3,5-dihydroxy-4-[3-(3-hydroxy-4-methoxy-phenyl)propanoyl]phenoxy]propane-1-sulfonate CAS Name: calcium 3-[3,5-dihydroxy-4-[3-(3-hydroxy-4-methoxyphenyl)-1-oxopropyl]phenoxy]-1-propanesulfonate IUPAC Name: calcium 3-[3,5-dihydroxy-4-[3-(3-hydroxy-4-methoxyphenyl)propanoyl]phenoxy]propane-1-sulfonate Traditional Name: calcium 3-[3,5-dihydroxy-4-[3-(3-hydroxy-4-methoxy-phenyl)propanoyl]phenoxy]propane-1-sulfonate Formula: C38H42CaO18S2 MolecularWeight: 890.93728

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CCC(=O)C2=C(C=C(C=C2O)OCCCS(=O)(=O)[O-])O)O.COC1=C(C=C(C=C1)CCC(=O)C2=C(C=C(C=C2O)OCCCS(=O)(=O)[O-])O)O.[Ca+2]

Isomeric SMILES

COC1=C(C=C(C=C1)CCC(=O)C2=C(C=C(C=C2O)OCCCS(=O)(=O)[O-])O)O.COC1=C(C=C(C=C1)CCC(=O)C2=C(C=C(C=C2O)OCCCS(=O)(=O)[O-])O)O.[Ca+2]

InChI

InChI=1S/2C19H22O9S.Ca/c2*1-27-18-6-4-12(9-15(18)21)3-5-14(20)19-16(22)10-13(11-17(19)23)28-7-2-8-29(24,25)26;/h2*4,6,9-11,21-23H,2-3,5,7-8H2,1H3,(H,24,25,26);/q;;+2/p-2