tricalcium [2,3-dimethoxy-5-[(Z)-2-(4-methoxy-2,3-diphosphonatooxy-phenyl)ethenyl]phenyl] phosphate

Systemtic Name: tricalcium [2,3-dimethoxy-5-[(Z)-2-(4-methoxy-2,3-diphosphonatooxy-phenyl)ethenyl]phenyl] phosphate Openeye Name: tricalcium [2,3-dimethoxy-5-[(Z)-2-(4-methoxy-2,3-diphosphonatooxy-phenyl)vinyl]phenyl] phosphate CAS Name: tricalcium [2,3-dimethoxy-5-[(Z)-2-(4-methoxy-2,3-diphosphonatooxyphenyl)ethenyl]phenyl] phosphate IUPAC Name: tricalcium [2,3-dimethoxy-5-[(Z)-2-(4-methoxy-2,3-diphosphonatooxyphenyl)ethenyl]phenyl] phosphate Traditional Name: tricalcium [2,3-dimethoxy-5-[(Z)-2-(4-methoxy-2,3-diphosphato-phenyl)vinyl]phenyl] phosphate Formula: C17H15Ca3O15P3 MolecularWeight: 672.447283

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C(=C(C=C1)C=CC2=CC(=C(C(=C2)OP(=O)([O-])[O-])OC)OC)OP(=O)([O-])[O-])OP(=O)([O-])[O-].[Ca+2].[Ca+2].[Ca+2]

Isomeric SMILES

COC1=C(C(=C(C=C1)/C=C\C2=CC(=C(C(=C2)OP(=O)([O-])[O-])OC)OC)OP(=O)([O-])[O-])OP(=O)([O-])[O-].[Ca+2].[Ca+2].[Ca+2]

InChI

InChI=1S/C17H21O15P3.3Ca/c1-27-12-7-6-11(15(31-34(21,22)23)17(12)32-35(24,25)26)5-4-10-8-13(28-2)16(29-3)14(9-10)30-33(18,19)20;;;/h4-9H,1-3H3,(H2,18,19,20)(H2,21,22,23)(H2,24,25,26);;;/q;3*+2/p-6/b5-4-;;;