(4R,6aR,9aS,9bR)-4-[(3E)-3-[(5-bromanyl-2-oxidanyl-phenyl)methylidene]hexyl]-5-methyl-2-oxidanyl-8-(thiophen-2-ylmethyl)-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)-3-[(5-bromanyl-2-oxidanyl-phenyl)methylidene]hexyl]-5-methyl-2-oxidanyl-8-(thiophen-2-ylmethyl)-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)-3-[(5-bromo-2-hydroxy-phenyl)methylene]hexyl]-2-hydroxy-5-methyl-8-(2-thienylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione CAS Name: (4R,6aR,9aS,9bR)-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-2-hydroxy-5-methyl-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborino[4,5-e]isoindole-7,9-dione IUPAC Name: (4R,6aR,9aS,9bR)-4-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-2-hydroxy-5-methyl-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione Traditional Name: (4R,6aR,9aS,9bR)-4-[(E)-4-(5-bromo-2-hydroxy-phenyl)-3-propyl-but-3-enyl]-2-hydroxy-5-methyl-8-(2-thenyl)-1,4,6,6a,9a,9b-hexahydrooxaborin[4,5-e]isoindole-7,9-quinone Formula: C29H33BBrNO5S MolecularWeight: 598.35602

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Descriptors Computed from Structure

Canonical SMILES:

B1(CC2C3C(CC(=C2C(O1)CCC(=CC4=C(C=CC(=C4)Br)O)CCC)C)C(=O)N(C3=O)CC5=CC=CS5)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)/CCC)C)C(=O)N(C3=O)CC5=CC=CS5)O

InChI

InChI=1S/C29H33BBrNO5S/c1-3-5-18(13-19-14-20(31)8-9-24(19)33)7-10-25-26-17(2)12-22-27(23(26)15-30(36)37-25)29(35)32(28(22)34)16-21-6-4-11-38-21/h4,6,8-9,11,13-14,22-23,25,27,33,36H,3,5,7,10,12,15-16H2,1-2H3/b18-13+/t22-,23+,25-,27-/m1/s1