hexacalcium (2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate

Systemtic Name: hexacalcium (2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate Openeye Name: hexacalcium (2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate CAS Name: hexacalcium (2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate IUPAC Name: hexacalcium (2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate Traditional Name: hexacalcium (2,3,4,5,6-pentaphosphatocyclohexyl) phosphate Formula: C6H6Ca6O24P6 MolecularWeight: 888.408006

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Descriptors Computed from Structure

Canonical SMILES:

C1(C(C(C(C(C1OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2]

Isomeric SMILES

C1(C(C(C(C(C1OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2]

InChI

InChI=1S/C6H18O24P6.6Ca/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15;;;;;;/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24);;;;;;/q;6*+2/p-12