(4R,6aR,9aS,9bR)-4-[(3E)-3-[(2-chloranyl-4-oxidanyl-phenyl)methylidene]pentyl]-2-oxidanyl-5-(phenoxymethyl)-8-[1-(phenylmethyl)piperidin-4-yl]-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-[(2-chloranyl-4-oxidanyl-phenyl)methylidene]pentyl]-2-oxidanyl-5-(phenoxymethyl)-8-[1-(phenylmethyl)piperidin-4-yl]-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-[(2-chloro-4-hydroxy-phenyl)methylene]pentyl]-2-hydroxy-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione CAS Name: (4R,6aR,9aS,9bR)-4-[(3E)-3-[(2-chloro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-5-(phenoxymethyl)-8-[1-(phenylmethyl)-4-piperidinyl]-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-[(2-chloro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-5-(phenoxymethyl)-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-(2-chloro-4-hydroxy-phenyl)-3-ethyl-but-3-enyl]-2-hydroxy-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborin[4,5-e]isoindole-7,9-quinone Formula: C41H46BClN2O6 MolecularWeight: 709.07774

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Descriptors Computed from Structure

Canonical SMILES:

B1(CC2C3C(CC(=C2C(O1)CCC(=CC4=C(C=C(C=C4)O)Cl)CC)COC5=CC=CC=C5)C(=O)N(C3=O)C6CCN(CC6)CC7=CC=CC=C7)O

Isomeric SMILES

B1(C[C@@H]2[C@H]3[C@@H](CC(=C2[C@H](O1)CC/C(=C/C4=C(C=C(C=C4)O)Cl)/CC)COC5=CC=CC=C5)C(=O)N(C3=O)C6CCN(CC6)CC7=CC=CC=C7)O

InChI

InChI=1S/C41H46BClN2O6/c1-2-27(21-29-14-15-32(46)23-36(29)43)13-16-37-38-30(26-50-33-11-7-4-8-12-33)22-34-39(35(38)24-42(49)51-37)41(48)45(40(34)47)31-17-19-44(20-18-31)25-28-9-5-3-6-10-28/h3-12,14-15,21,23,31,34-35,37,39,46,49H,2,13,16-20,22,24-26H2,1H3/b27-21+/t34-,35+,37-,39-/m1/s1