[3-[(4R,6aR,9aS,9bR)-4-[(3E,4Z)-4-(3-fluoranyl-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)-3-(1H-pyridin-2-ylidene)butyl]-5-(methoxymethyl)-2-oxidanyl-7,9-bis(oxidanylidene)-1,4,6,6a,9a,9b-hexahydro-[1,2]oxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid

Systemtic Name: [3-[(4R,6aR,9aS,9bR)-4-[(3E,4Z)-4-(3-fluoranyl-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)-3-(1H-pyridin-2-ylidene)butyl]-5-(methoxymethyl)-2-oxidanyl-7,9-bis(oxidanylidene)-1,4,6,6a,9a,9b-hexahydro-[1,2]oxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid Openeye Name: [3-[(4R,6aR,9aS,9bR)-4-[(3E,4Z)-4-(3-fluoro-4-oxo-cyclohexa-2,5-dien-1-ylidene)-3-(1H-pyridin-2-ylidene)butyl]-2-hydroxy-5-(methoxymethyl)-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid CAS Name: [3-[(4R,6aR,9aS,9bR)-4-[(3E,4Z)-4-(3-fluoro-4-oxo-1-cyclohexa-2,5-dienylidene)-3-(1H-pyridin-2-ylidene)butyl]-2-hydroxy-5-(methoxymethyl)-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborino[4,5-e]isoindol-8-yl]phenyl]boronic acid IUPAC Name: [3-[(4R,6aR,9aS,9bR)-4-[(3E,4Z)-4-(3-fluoro-4-oxocyclohexa-2,5-dien-1-ylidene)-3-(1H-pyridin-2-ylidene)butyl]-2-hydroxy-5-(methoxymethyl)-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid Traditional Name: [3-[(4R,6aR,9aS,9bR)-4-[(3E,4Z)-4-(3-fluoro-4-keto-cyclohexa-2,5-dien-1-ylidene)-3-(1H-pyridin-2-ylidene)butyl]-2-hydroxy-7,9-diketo-5-(methoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborin[4,5-e]isoindol-8-yl]phenyl]boronic acid Formula: C33H33B2FN2O8 MolecularWeight: 626.244123

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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)COC)C(=O)N(C3=O)C6=CC=CC(=C6)B(O)O)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)COC)C(=O)N(C3=O)C6=CC=CC(=C6)B(O)O)O

InChI

InChI=1S/C33H33B2FN2O8/c1-45-18-21-15-24-31(33(41)38(32(24)40)23-6-4-5-22(16-23)35(43)44)25-17-34(42)46-29(30(21)25)11-9-20(27-7-2-3-12-37-27)13-19-8-10-28(39)26(36)14-19/h2-8,10,12-14,16,24-25,29,31,37,42-44H,9,11,15,17-18H2,1H3/b19-13-,27-20+/t24-,25+,29-,31-/m1/s1