calcium (E,3R,5S)-7-(2-cyclopropyl-4-phenyl-quinolin-3-yl)-3,5-bis(oxidanyl)hept-6-enoate

Systemtic Name: calcium (E,3R,5S)-7-(2-cyclopropyl-4-phenyl-quinolin-3-yl)-3,5-bis(oxidanyl)hept-6-enoate Openeye Name: calcium (E,3R,5S)-7-(2-cyclopropyl-4-phenyl-3-quinolyl)-3,5-dihydroxy-hept-6-enoate CAS Name: calcium (E,3R,5S)-7-(2-cyclopropyl-4-phenyl-3-quinolinyl)-3,5-dihydroxy-6-heptenoate IUPAC Name: calcium (E,3R,5S)-7-(2-cyclopropyl-4-phenylquinolin-3-yl)-3,5-dihydroxyhept-6-enoate Traditional Name: calcium (E,3R,5S)-7-(2-cyclopropyl-4-phenyl-3-quinolyl)-3,5-dihydroxy-hept-6-enoate Formula: C50H48CaN2O8 MolecularWeight: 845.00272

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Descriptors Computed from Structure

Canonical SMILES:

C1CC1C2=NC3=CC=CC=C3C(=C2C=CC(CC(CC(=O)[O-])O)O)C4=CC=CC=C4.C1CC1C2=NC3=CC=CC=C3C(=C2C=CC(CC(CC(=O)[O-])O)O)C4=CC=CC=C4.[Ca+2]

Isomeric SMILES

C1C(C1)C2=NC3=CC=CC=C3C(=C2/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])C4=CC=CC=C4.C1C(C1)C2=NC3=CC=CC=C3C(=C2/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])C4=CC=CC=C4.[Ca+2]

InChI

InChI=1S/2C25H25NO4.Ca/c2*27-18(14-19(28)15-23(29)30)12-13-21-24(16-6-2-1-3-7-16)20-8-4-5-9-22(20)26-25(21)17-10-11-17;/h2*1-9,12-13,17-19,27-28H,10-11,14-15H2,(H,29,30);/q;;+2/p-2/b2*13-12+;/t2*18-,19-;/m11./s1