calcium; (2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate

Systemtic Name: calcium; (2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate Openeye Name: calcium; (2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate CAS Name: calcium; (2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate IUPAC Name: calcium; (2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate Traditional Name: calcium; (2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate Formula: C12H36CaO48P12 MolecularWeight: 1360.148572

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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.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]

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.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]

InChI

InChI=1S/2C6H18O24P6.Ca/c2*7-31(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;/h2*1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24);