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

Systemtic Name: 6-[(4R,6aR,9aS,9bR)-4-[(3E,4Z)-4-(3-fluoranyl-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)-3-(1H-pyridin-2-ylidene)butyl]-2-oxidanyl-7,9-bis(oxidanylidene)-5-propyl-1,4,6,6a,9a,9b-hexahydro-[1,2]oxaborinino[4,5-e]isoindol-8-yl]hexanoic acid Openeye Name: 6-[(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-7,9-dioxo-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid CAS Name: 6-[(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-7,9-dioxo-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborino[4,5-e]isoindol-8-yl]hexanoic acid IUPAC Name: 6-[(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-7,9-dioxo-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid Traditional Name: 6-[(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-propyl-1,4,6,6a,9a,9b-hexahydrooxaborin[4,5-e]isoindol-8-yl]hexanoic acid Formula: C34H40BFN2O7 MolecularWeight: 618.500003

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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)CCCCCC(=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)CCC)C(=O)N(C3=O)CCCCCC(=O)O)O

InChI

InChI=1S/C34H40BFN2O7/c1-2-8-23-19-24-32(34(43)38(33(24)42)16-7-3-4-10-30(40)41)25-20-35(44)45-29(31(23)25)14-12-22(27-9-5-6-15-37-27)17-21-11-13-28(39)26(36)18-21/h5-6,9,11,13,15,17-18,24-25,29,32,37,44H,2-4,7-8,10,12,14,16,19-20H2,1H3,(H,40,41)/b21-17-,27-22+/t24-,25+,29-,32-/m1/s1