(4R,6aR,9aS,9bR)-4-[(E)-4-(5-bromanyl-2-oxidanyl-phenyl)-3-methyl-but-3-enyl]-5-ethyl-2-oxidanyl-8-(4-phenylazanylphenyl)-1,4,6,6a,9a,9b-hexahydro-[1,2]oxaborinino[4,5-e]isoindole-7,9-dione

Systemtic Name: (4R,6aR,9aS,9bR)-4-[(E)-4-(5-bromanyl-2-oxidanyl-phenyl)-3-methyl-but-3-enyl]-5-ethyl-2-oxidanyl-8-(4-phenylazanylphenyl)-1,4,6,6a,9a,9b-hexahydro-[1,2]oxaborinino[4,5-e]isoindole-7,9-dione Openeye Name: (4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-4-[(E)-4-(5-bromo-2-hydroxy-phenyl)-3-methyl-but-3-enyl]-5-ethyl-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione CAS Name: (4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-4-[(E)-4-(5-bromo-2-hydroxyphenyl)-3-methylbut-3-enyl]-5-ethyl-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborino[4,5-e]isoindole-7,9-dione IUPAC Name: (4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-4-[(E)-4-(5-bromo-2-hydroxyphenyl)-3-methylbut-3-enyl]-5-ethyl-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione Traditional Name: (4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-4-[(E)-4-(5-bromo-2-hydroxy-phenyl)-3-methyl-but-3-enyl]-5-ethyl-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborin[4,5-e]isoindole-7,9-quinone Formula: C35H36BBrN2O5 MolecularWeight: 655.38574

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Descriptors Computed from Structure

Canonical SMILES:

B1(CC2C3C(CC(=C2C(O1)CCC(=CC4=C(C=CC(=C4)Br)O)C)CC)C(=O)N(C3=O)C5=CC=C(C=C5)NC6=CC=CC=C6)O

Isomeric SMILES

B1(C[C@@H]2[C@H]3[C@@H](CC(=C2[C@H](O1)CC/C(=C/C4=C(C=CC(=C4)Br)O)/C)CC)C(=O)N(C3=O)C5=CC=C(C=C5)NC6=CC=CC=C6)O

InChI

InChI=1S/C35H36BBrN2O5/c1-3-22-19-28-33(35(42)39(34(28)41)27-13-11-26(12-14-27)38-25-7-5-4-6-8-25)29-20-36(43)44-31(32(22)29)16-9-21(2)17-23-18-24(37)10-15-30(23)40/h4-8,10-15,17-18,28-29,31,33,38,40,43H,3,9,16,19-20H2,1-2H3/b21-17+/t28-,29+,31-,33-/m1/s1