(4R,6aR,9aS,9bR)-4-[(E)-4-(2-chloranyl-4-oxidanyl-phenyl)-3-methyl-but-3-enyl]-8-methyl-2-oxidanyl-5-(phenoxymethyl)-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-(2-chloranyl-4-oxidanyl-phenyl)-3-methyl-but-3-enyl]-8-methyl-2-oxidanyl-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydro-[1,2]oxaborinino[4,5-e]isoindole-7,9-dione Openeye Name: (4R,6aR,9aS,9bR)-4-[(E)-4-(2-chloro-4-hydroxy-phenyl)-3-methyl-but-3-enyl]-2-hydroxy-8-methyl-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione CAS Name: (4R,6aR,9aS,9bR)-4-[(E)-4-(2-chloro-4-hydroxyphenyl)-3-methylbut-3-enyl]-2-hydroxy-8-methyl-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborino[4,5-e]isoindole-7,9-dione IUPAC Name: (4R,6aR,9aS,9bR)-4-[(E)-4-(2-chloro-4-hydroxyphenyl)-3-methylbut-3-enyl]-2-hydroxy-8-methyl-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione Traditional Name: (4R,6aR,9aS,9bR)-4-[(E)-4-(2-chloro-4-hydroxy-phenyl)-3-methyl-but-3-enyl]-2-hydroxy-8-methyl-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborin[4,5-e]isoindole-7,9-quinone Formula: C29H31BClNO6 MolecularWeight: 535.82354

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Descriptors Computed from Structure

Canonical SMILES:

B1(CC2C3C(CC(=C2C(O1)CCC(=CC4=C(C=C(C=C4)O)Cl)C)COC5=CC=CC=C5)C(=O)N(C3=O)C)O

Isomeric SMILES

B1(C[C@@H]2[C@H]3[C@@H](CC(=C2[C@H](O1)CC/C(=C/C4=C(C=C(C=C4)O)Cl)/C)COC5=CC=CC=C5)C(=O)N(C3=O)C)O

InChI

InChI=1S/C29H31BClNO6/c1-17(12-18-9-10-20(33)14-24(18)31)8-11-25-26-19(16-37-21-6-4-3-5-7-21)13-22-27(23(26)15-30(36)38-25)29(35)32(2)28(22)34/h3-7,9-10,12,14,22-23,25,27,33,36H,8,11,13,15-16H2,1-2H3/b17-12+/t22-,23+,25-,27-/m1/s1