(4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-4-[(3E,4Z)-4-(3-fluoranyl-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)-3-(1H-pyridin-2-ylidene)butyl]-2-oxidanyl-5-propyl-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,4Z)-4-(3-fluoranyl-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)-3-(1H-pyridin-2-ylidene)butyl]-2-oxidanyl-5-propyl-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,4Z)-4-(3-fluoro-4-oxo-cyclohexa-2,5-dien-1-ylidene)-3-(1H-pyridin-2-ylidene)butyl]-2-hydroxy-5-propyl-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,4Z)-4-(3-fluoro-4-oxo-1-cyclohexa-2,5-dienylidene)-3-(1H-pyridin-2-ylidene)butyl]-2-hydroxy-5-propyl-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,4Z)-4-(3-fluoro-4-oxocyclohexa-2,5-dien-1-ylidene)-3-(1H-pyridin-2-ylidene)butyl]-2-hydroxy-5-propyl-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-[(3E,4Z)-4-(3-fluoro-4-keto-cyclohexa-2,5-dien-1-ylidene)-3-(1H-pyridin-2-ylidene)butyl]-2-hydroxy-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborin[4,5-e]isoindole-7,9-quinone Formula: C36H32BF7N2O5 MolecularWeight: 716.449502

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Descriptors Computed from Structure

Canonical SMILES:

B1(CC2C3C(CC(=C2C(O1)CCC(=C4C=CC=CN4)C=C5C=CC(=O)C(=C5)F)CCC)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\4/C=CC=CN4)/C=C\5/C=CC(=O)C(=C5)F)CCC)C(=O)N(C3=O)C6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F)O

InChI

InChI=1S/C36H32BF7N2O5/c1-2-5-21-14-25-32(34(49)46(33(25)48)24-16-22(35(39,40)41)15-23(17-24)36(42,43)44)26-18-37(50)51-30(31(21)26)10-8-20(28-6-3-4-11-45-28)12-19-7-9-29(47)27(38)13-19/h3-4,6-7,9,11-13,15-17,25-26,30,32,45,50H,2,5,8,10,14,18H2,1H3/b19-12-,28-20+/t25-,26+,30-,32-/m1/s1