(4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-4-[(3E)-3-[(3-fluoranyl-4-oxidanyl-phenyl)methylidene]pentyl]-2-oxidanyl-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydro-[1,2]oxaborinino[4,5-e]isoindole-7,9-dione

Systemtic Name: (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-4-[(3E)-3-[(3-fluoranyl-4-oxidanyl-phenyl)methylidene]pentyl]-2-oxidanyl-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydro-[1,2]oxaborinino[4,5-e]isoindole-7,9-dione Openeye Name: (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-4-[(3E)-3-[(3-fluoro-4-hydroxy-phenyl)methylene]pentyl]-2-hydroxy-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione CAS Name: (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-4-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborino[4,5-e]isoindole-7,9-dione IUPAC Name: (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-4-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione Traditional Name: (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-4-[(E)-3-ethyl-4-(3-fluoro-4-hydroxy-phenyl)but-3-enyl]-2-hydroxy-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborin[4,5-e]isoindole-7,9-quinone Formula: C37H33BF7NO6 MolecularWeight: 731.460842

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Descriptors Computed from Structure

Canonical SMILES:

B1(CC2C3C(CC(=C2C(O1)CCC(=CC4=CC(=C(C=C4)O)F)CC)COC5=CC=CC=C5)C(=O)N(C3=O)C6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F)O

Isomeric SMILES

B1(C[C@@H]2[C@H]3[C@@H](CC(=C2[C@H](O1)CC/C(=C/C4=CC(=C(C=C4)O)F)/CC)COC5=CC=CC=C5)C(=O)N(C3=O)C6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F)O

InChI

InChI=1S/C37H33BF7NO6/c1-2-20(12-21-8-10-30(47)29(39)13-21)9-11-31-32-22(19-51-26-6-4-3-5-7-26)14-27-33(28(32)18-38(50)52-31)35(49)46(34(27)48)25-16-23(36(40,41)42)15-24(17-25)37(43,44)45/h3-8,10,12-13,15-17,27-28,31,33,47,50H,2,9,11,14,18-19H2,1H3/b20-12+/t27-,28+,31-,33-/m1/s1