(4R,6aR,9aS,9bR)-4-[(3E)-3-[(3-fluoranyl-4-oxidanyl-phenyl)methylidene]pentyl]-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-[(3E)-3-[(3-fluoranyl-4-oxidanyl-phenyl)methylidene]pentyl]-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-[(3E)-3-[(3-fluoro-4-hydroxy-phenyl)methylene]pentyl]-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-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-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-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-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)-3-ethyl-4-(3-fluoro-4-hydroxy-phenyl)but-3-enyl]-2-hydroxy-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborin[4,5-e]isoindole-7,9-quinone Formula: C37H46BFN2O5 MolecularWeight: 628.580943

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Descriptors Computed from Structure

Canonical SMILES:

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

InChI

InChI=1S/C37H46BFN2O5/c1-3-8-27-21-29-35(37(44)41(36(29)43)28-15-17-40(18-16-28)23-25-9-6-5-7-10-25)30-22-38(45)46-33(34(27)30)14-12-24(4-2)19-26-11-13-32(42)31(39)20-26/h5-7,9-11,13,19-20,28-30,33,35,42,45H,3-4,8,12,14-18,21-23H2,1-2H3/b24-19+/t29-,30+,33-,35-/m1/s1