[2-octyl-4-[1-(5-octyl-2,4-diphosphonooxy-phenyl)octyl]-5-phosphonooxy-phenyl] dihydrogen phosphate; sodium

Systemtic Name: [2-octyl-4-[1-(5-octyl-2,4-diphosphonooxy-phenyl)octyl]-5-phosphonooxy-phenyl] dihydrogen phosphate; sodium Openeye Name: [2-octyl-4-[1-(5-octyl-2,4-diphosphonooxy-phenyl)octyl]-5-phosphonooxy-phenyl] dihydrogen phosphate; sodium CAS Name: [2-octyl-4-[1-(5-octyl-2,4-diphosphonooxyphenyl)octyl]-5-phosphonooxyphenyl] dihydrogen phosphate; sodium IUPAC Name: [2-octyl-4-[1-(5-octyl-2,4-diphosphonooxyphenyl)octyl]-5-phosphonooxyphenyl] dihydrogen phosphate; sodium Traditional Name: [2-octyl-4-[1-(5-octyl-2,4-diphosphonooxy-phenyl)octyl]-5-phosphonooxy-phenyl] dihydrogen phosphate; sodium Formula: C36H62NaO16P4 MolecularWeight: 897.752694

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC1=CC(=C(C=C1OP(=O)(O)O)OP(=O)(O)O)C(CCCCCCC)C2=C(C=C(C(=C2)CCCCCCCC)OP(=O)(O)O)OP(=O)(O)O.[Na]

Isomeric SMILES

CCCCCCCCC1=CC(=C(C=C1OP(=O)(O)O)OP(=O)(O)O)C(CCCCCCC)C2=C(C=C(C(=C2)CCCCCCCC)OP(=O)(O)O)OP(=O)(O)O.[Na]

InChI

InChI=1S/C36H62O16P4.Na/c1-4-7-10-13-16-18-21-28-24-31(35(51-55(43,44)45)26-33(28)49-53(37,38)39)30(23-20-15-12-9-6-3)32-25-29(22-19-17-14-11-8-5-2)34(50-54(40,41)42)27-36(32)52-56(46,47)48;/h24-27,30H,4-23H2,1-3H3,(H2,37,38,39)(H2,40,41,42)(H2,43,44,45)(H2,46,47,48);