methyl (4R,6aR,9aS,9bR)-5-ethyl-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)-1,4,6,6a,9a,9b-hexahydro-[1,2]oxaborinino[4,5-e]isoindole-8-carboxylate

Systemtic Name: methyl (4R,6aR,9aS,9bR)-5-ethyl-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)-1,4,6,6a,9a,9b-hexahydro-[1,2]oxaborinino[4,5-e]isoindole-8-carboxylate Openeye Name: methyl (4R,6aR,9aS,9bR)-5-ethyl-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-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate CAS Name: (4R,6aR,9aS,9bR)-5-ethyl-4-[(3E,4Z)-4-(3-fluoro-4-oxo-1-cyclohexa-2,5-dienylidene)-3-(1H-pyridin-2-ylidene)butyl]-2-hydroxy-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborino[4,5-e]isoindole-8-carboxylic acid methyl ester IUPAC Name: methyl (4R,6aR,9aS,9bR)-5-ethyl-4-[(3E,4Z)-4-(3-fluoro-4-oxocyclohexa-2,5-dien-1-ylidene)-3-(1H-pyridin-2-ylidene)butyl]-2-hydroxy-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate Traditional Name: (4R,6aR,9aS,9bR)-5-ethyl-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-1,4,6,6a,9a,9b-hexahydrooxaborin[4,5-e]isoindole-8-carboxylic acid methyl ester Formula: C29H30BFN2O7 MolecularWeight: 548.367103

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

B1(CC2C3C(CC(=C2C(O1)CCC(=C4C=CC=CN4)C=C5C=CC(=O)C(=C5)F)CC)C(=O)N(C3=O)C(=O)OC)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)CC)C(=O)N(C3=O)C(=O)OC)O

InChI

InChI=1S/C29H30BFN2O7/c1-3-17-14-19-26(28(36)33(27(19)35)29(37)39-2)20-15-30(38)40-24(25(17)20)10-8-18(22-6-4-5-11-32-22)12-16-7-9-23(34)21(31)13-16/h4-7,9,11-13,19-20,24,26,32,38H,3,8,10,14-15H2,1-2H3/b16-12-,22-18+/t19-,20+,24-,26-/m1/s1