(4R,6aR,9aS,9bR)-5-ethyl-4-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-pyridin-2-yl-but-3-enyl]-2-oxidanyl-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)-5-ethyl-4-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-pyridin-2-yl-but-3-enyl]-2-oxidanyl-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)-5-ethyl-2-hydroxy-4-[(Z)-4-[5-(hydroxymethyl)-2-furyl]-3-(2-pyridyl)but-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione CAS Name: (4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(Z)-4-[5-(hydroxymethyl)-2-furanyl]-3-(2-pyridinyl)but-3-enyl]-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)-5-ethyl-2-hydroxy-4-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-pyridin-2-ylbut-3-enyl]-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)-5-ethyl-2-hydroxy-4-[(Z)-4-(5-methylol-2-furyl)-3-(2-pyridyl)but-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborin[4,5-e]isoindole-7,9-quinone Formula: C38H44BN3O6 MolecularWeight: 649.58346

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Descriptors Computed from Structure

Canonical SMILES:

B1(CC2C3C(CC(=C2C(O1)CCC(=CC4=CC=C(O4)CO)C5=CC=CC=N5)CC)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=CC=C(O4)CO)/C5=CC=CC=N5)CC)C(=O)N(C3=O)C6CCN(CC6)CC7=CC=CC=C7)O

InChI

InChI=1S/C38H44BN3O6/c1-2-26-21-31-36(38(45)42(37(31)44)28-15-18-41(19-16-28)23-25-8-4-3-5-9-25)32-22-39(46)48-34(35(26)32)14-11-27(33-10-6-7-17-40-33)20-29-12-13-30(24-43)47-29/h3-10,12-13,17,20,28,31-32,34,36,43,46H,2,11,14-16,18-19,21-24H2,1H3/b27-20-/t31-,32+,34-,36-/m1/s1