(4R,6aR,9aS,9bR)-4-[(E)-4-(3-fluoranyl-4-oxidanyl-phenyl)-3-methyl-but-3-enyl]-2-oxidanyl-8-[1-(phenylmethyl)piperidin-4-yl]-5-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-[(E)-4-(3-fluoranyl-4-oxidanyl-phenyl)-3-methyl-but-3-enyl]-2-oxidanyl-8-[1-(phenylmethyl)piperidin-4-yl]-5-propyl-1,4,6,6a,9a,9b-hexahydro-[1,2]oxaborinino[4,5-e]isoindole-7,9-dione Openeye Name: (4R,6aR,9aS,9bR)-8-(1-benzyl-4-piperidyl)-4-[(E)-4-(3-fluoro-4-hydroxy-phenyl)-3-methyl-but-3-enyl]-2-hydroxy-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione CAS Name: (4R,6aR,9aS,9bR)-4-[(E)-4-(3-fluoro-4-hydroxyphenyl)-3-methylbut-3-enyl]-2-hydroxy-8-[1-(phenylmethyl)-4-piperidinyl]-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborino[4,5-e]isoindole-7,9-dione IUPAC Name: (4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-4-[(E)-4-(3-fluoro-4-hydroxyphenyl)-3-methylbut-3-enyl]-2-hydroxy-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione Traditional Name: (4R,6aR,9aS,9bR)-8-(1-benzyl-4-piperidyl)-4-[(E)-4-(3-fluoro-4-hydroxy-phenyl)-3-methyl-but-3-enyl]-2-hydroxy-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborin[4,5-e]isoindole-7,9-quinone Formula: C36H44BFN2O5 MolecularWeight: 614.554363

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Descriptors Computed from Structure

Canonical SMILES:

B1(CC2C3C(CC(=C2C(O1)CCC(=CC4=CC(=C(C=C4)O)F)C)CCC)C(=O)N(C3=O)C5CCN(CC5)CC6=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=CC(=C(C=C4)O)F)/C)CCC)C(=O)N(C3=O)C5CCN(CC5)CC6=CC=CC=C6)O

InChI

InChI=1S/C36H44BFN2O5/c1-3-7-26-20-28-34(36(43)40(35(28)42)27-14-16-39(17-15-27)22-24-8-5-4-6-9-24)29-21-37(44)45-32(33(26)29)13-10-23(2)18-25-11-12-31(41)30(38)19-25/h4-6,8-9,11-12,18-19,27-29,32,34,41,44H,3,7,10,13-17,20-22H2,1-2H3/b23-18+/t28-,29+,32-,34-/m1/s1