calcium (3R,5R)-7-[4-[[2,4-bis(oxidanyl)phenyl]carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-pyrrol-1-yl]-3,5-bis(oxidanyl)heptanoate

Systemtic Name: calcium (3R,5R)-7-[4-[[2,4-bis(oxidanyl)phenyl]carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-pyrrol-1-yl]-3,5-bis(oxidanyl)heptanoate Openeye Name: calcium (3R,5R)-7-[4-[(2,4-dihydroxyphenyl)carbamoyl]-2-(4-fluorophenyl)-5-isopropyl-3-phenyl-pyrrol-1-yl]-3,5-dihydroxy-heptanoate CAS Name: calcium (3R,5R)-7-[4-[(2,4-dihydroxyanilino)-oxomethyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-1-pyrrolyl]-3,5-dihydroxyheptanoate IUPAC Name: calcium (3R,5R)-7-[4-[(2,4-dihydroxyphenyl)carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate Traditional Name: calcium (3R,5R)-7-[4-[(2,4-dihydroxyphenyl)carbamoyl]-2-(4-fluorophenyl)-5-isopropyl-3-phenyl-pyrrol-1-yl]-3,5-dihydroxy-enanthate Formula: C66H68CaF2N4O14 MolecularWeight: 1219.339326

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=C(C=C(C=C4)O)O.CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=C(C=C(C=C4)O)O.[Ca+2]

Isomeric SMILES

CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=C(C=C(C=C4)O)O.CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=C(C=C(C=C4)O)O.[Ca+2]

InChI

InChI=1S/2C33H35FN2O7.Ca/c2*1-19(2)31-30(33(43)35-26-13-12-23(37)17-27(26)40)29(20-6-4-3-5-7-20)32(21-8-10-22(34)11-9-21)36(31)15-14-24(38)16-25(39)18-28(41)42;/h2*3-13,17,19,24-25,37-40H,14-16,18H2,1-2H3,(H,35,43)(H,41,42);/q;;+2/p-2/t2*24-,25-;/m11./s1