(4R,6aR,9aS,9bR)-4-[(3E)-3-[(3-iodanyl-5-methoxy-4-oxidanyl-phenyl)methylidene]pentyl]-2-oxidanyl-5-propan-2-yl-8-(thiophen-2-ylmethyl)-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-iodanyl-5-methoxy-4-oxidanyl-phenyl)methylidene]pentyl]-2-oxidanyl-5-propan-2-yl-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydro-[1,2]oxaborinino[4,5-e]isoindole-7,9-dione Openeye Name: (4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxy-phenyl)methylene]pentyl]-5-isopropyl-8-(2-thienylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione CAS Name: (4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]pentyl]-5-propan-2-yl-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborino[4,5-e]isoindole-7,9-dione IUPAC Name: (4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]pentyl]-5-propan-2-yl-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione Traditional Name: (4R,6aR,9aS,9bR)-4-[(E)-3-ethyl-4-(4-hydroxy-3-iodo-5-methoxy-phenyl)but-3-enyl]-2-hydroxy-5-isopropyl-8-(2-thenyl)-1,4,6,6a,9a,9b-hexahydrooxaborin[4,5-e]isoindole-7,9-quinone Formula: C31H37BINO6S MolecularWeight: 689.40905

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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)C(C)C)C(=O)N(C3=O)CC5=CC=CS5)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)C(C)C)C(=O)N(C3=O)CC5=CC=CS5)O

InChI

InChI=1S/C31H37BINO6S/c1-5-18(11-19-12-24(33)29(35)26(13-19)39-4)8-9-25-27-21(17(2)3)14-22-28(23(27)15-32(38)40-25)31(37)34(30(22)36)16-20-7-6-10-41-20/h6-7,10-13,17,22-23,25,28,35,38H,5,8-9,14-16H2,1-4H3/b18-11+/t22-,23+,25-,28-/m1/s1