(4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-4-[(3E)-3-[(3-iodanyl-5-methoxy-4-oxidanyl-phenyl)methylidene]hexyl]-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)-8-[3,5-bis(trifluoromethyl)phenyl]-4-[(3E)-3-[(3-iodanyl-5-methoxy-4-oxidanyl-phenyl)methylidene]hexyl]-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)-8-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxy-phenyl)methylene]hexyl]-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione CAS Name: (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborino[4,5-e]isoindole-7,9-dione IUPAC Name: (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione Traditional Name: (4R,6aR,9aS,9bR)-8-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-4-[(E)-4-(4-hydroxy-3-iodo-5-methoxy-phenyl)-3-propyl-but-3-enyl]-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborin[4,5-e]isoindole-7,9-quinone Formula: C39H37BF6INO7 MolecularWeight: 883.419469

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Descriptors Computed from Structure

Canonical SMILES:

B1(CC2C3C(CC(=C2C(O1)CCC(=CC4=CC(=C(C(=C4)I)O)OC)CCC)COC5=CC=CC=C5)C(=O)N(C3=O)C6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F)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)I)O)OC)/CCC)COC5=CC=CC=C5)C(=O)N(C3=O)C6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F)O

InChI

InChI=1S/C39H37BF6INO7/c1-3-7-21(12-22-13-30(47)35(49)32(14-22)53-2)10-11-31-33-23(20-54-27-8-5-4-6-9-27)15-28-34(29(33)19-40(52)55-31)37(51)48(36(28)50)26-17-24(38(41,42)43)16-25(18-26)39(44,45)46/h4-6,8-9,12-14,16-18,28-29,31,34,49,52H,3,7,10-11,15,19-20H2,1-2H3/b21-12+/t28-,29+,31-,34-/m1/s1