6-[(4R,6aR,9aS,9bR)-4-[(3E)-3-[(3-iodanyl-5-methoxy-4-oxidanyl-phenyl)methylidene]pentyl]-2-oxidanyl-7,9-bis(oxidanylidene)-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydro-[1,2]oxaborinino[4,5-e]isoindol-8-yl]hexanoic acid

Systemtic Name: 6-[(4R,6aR,9aS,9bR)-4-[(3E)-3-[(3-iodanyl-5-methoxy-4-oxidanyl-phenyl)methylidene]pentyl]-2-oxidanyl-7,9-bis(oxidanylidene)-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydro-[1,2]oxaborinino[4,5-e]isoindol-8-yl]hexanoic acid Openeye Name: 6-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxy-phenyl)methylene]pentyl]-7,9-dioxo-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid CAS Name: 6-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]pentyl]-7,9-dioxo-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborino[4,5-e]isoindol-8-yl]hexanoic acid IUPAC Name: 6-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]pentyl]-7,9-dioxo-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid Traditional Name: 6-[(4R,6aR,9aS,9bR)-4-[(E)-3-ethyl-4-(4-hydroxy-3-iodo-5-methoxy-phenyl)but-3-enyl]-2-hydroxy-7,9-diketo-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborin[4,5-e]isoindol-8-yl]hexanoic acid Formula: C36H43BINO9 MolecularWeight: 771.44339

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Descriptors Computed from Structure

Canonical SMILES:

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

InChI

InChI=1S/C36H43BINO9/c1-3-22(16-23-17-28(38)34(42)30(18-23)46-2)13-14-29-32-24(21-47-25-10-6-4-7-11-25)19-26-33(27(32)20-37(45)48-29)36(44)39(35(26)43)15-9-5-8-12-31(40)41/h4,6-7,10-11,16-18,26-27,29,33,42,45H,3,5,8-9,12-15,19-21H2,1-2H3,(H,40,41)/b22-16+/t26-,27+,29-,33-/m1/s1