(4R,6aR,9aS,9bR)-4-[(3E,4E)-4-(3-bromanyl-6-oxidanylidene-cyclohexa-2,4-dien-1-ylidene)-3-(1H-pyridin-2-ylidene)butyl]-2-oxidanyl-5-propan-2-yl-8-propyl-1,4,6,6a,9a,9b-hexahydro-[1,2]oxaborinino[4,5-e]isoindole-7,9-dione

Systemtic Name: (4R,6aR,9aS,9bR)-4-[(3E,4E)-4-(3-bromanyl-6-oxidanylidene-cyclohexa-2,4-dien-1-ylidene)-3-(1H-pyridin-2-ylidene)butyl]-2-oxidanyl-5-propan-2-yl-8-propyl-1,4,6,6a,9a,9b-hexahydro-[1,2]oxaborinino[4,5-e]isoindole-7,9-dione Openeye Name: (4R,6aR,9aS,9bR)-4-[(3E,4E)-4-(3-bromo-6-oxo-cyclohexa-2,4-dien-1-ylidene)-3-(1H-pyridin-2-ylidene)butyl]-2-hydroxy-5-isopropyl-8-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione CAS Name: (4R,6aR,9aS,9bR)-4-[(3E,4E)-4-(3-bromo-6-oxo-1-cyclohexa-2,4-dienylidene)-3-(1H-pyridin-2-ylidene)butyl]-2-hydroxy-5-propan-2-yl-8-propyl-1,4,6,6a,9a,9b-hexahydrooxaborino[4,5-e]isoindole-7,9-dione IUPAC Name: (4R,6aR,9aS,9bR)-4-[(3E,4E)-4-(3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)-3-(1H-pyridin-2-ylidene)butyl]-2-hydroxy-5-propan-2-yl-8-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione Traditional Name: (4R,6aR,9aS,9bR)-4-[(3E,4E)-4-(3-bromo-6-keto-cyclohexa-2,4-dien-1-ylidene)-3-(1H-pyridin-2-ylidene)butyl]-2-hydroxy-5-isopropyl-8-propyl-1,4,6,6a,9a,9b-hexahydrooxaborin[4,5-e]isoindole-7,9-quinone Formula: C31H36BBrN2O5 MolecularWeight: 607.34294

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Descriptors Computed from Structure

Canonical SMILES:

B1(CC2C3C(CC(=C2C(O1)CCC(=C4C=CC=CN4)C=C5C=C(C=CC5=O)Br)C(C)C)C(=O)N(C3=O)CCC)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=C(C=CC5=O)Br)C(C)C)C(=O)N(C3=O)CCC)O

InChI

InChI=1S/C31H36BBrN2O5/c1-4-13-35-30(37)23-16-22(18(2)3)28-24(29(23)31(35)38)17-32(39)40-27(28)11-8-19(25-7-5-6-12-34-25)14-20-15-21(33)9-10-26(20)36/h5-7,9-10,12,14-15,18,23-24,27,29,34,39H,4,8,11,13,16-17H2,1-3H3/b20-14+,25-19+/t23-,24+,27-,29-/m1/s1