[3-[(4R,6aR,9aS,9bR)-5-ethyl-4-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-pyridin-2-yl-but-3-enyl]-2-oxidanyl-7,9-bis(oxidanylidene)-1,4,6,6a,9a,9b-hexahydro-[1,2]oxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid

Systemtic Name: [3-[(4R,6aR,9aS,9bR)-5-ethyl-4-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-pyridin-2-yl-but-3-enyl]-2-oxidanyl-7,9-bis(oxidanylidene)-1,4,6,6a,9a,9b-hexahydro-[1,2]oxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid Openeye Name: [3-[(4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(Z)-4-[5-(hydroxymethyl)-2-furyl]-3-(2-pyridyl)but-3-enyl]-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid CAS Name: [3-[(4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(Z)-4-[5-(hydroxymethyl)-2-furanyl]-3-(2-pyridinyl)but-3-enyl]-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborino[4,5-e]isoindol-8-yl]phenyl]boronic acid IUPAC Name: [3-[(4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-pyridin-2-ylbut-3-enyl]-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid Traditional Name: [3-[(4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-7,9-diketo-4-[(Z)-4-(5-methylol-2-furyl)-3-(2-pyridyl)but-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborin[4,5-e]isoindol-8-yl]phenyl]boronic acid Formula: C32H34B2N2O8 MolecularWeight: 596.24296

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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)C6=CC=CC(=C6)B(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(O4)CO)/C5=CC=CC=N5)CC)C(=O)N(C3=O)C6=CC=CC(=C6)B(O)O)O

InChI

InChI=1S/C32H34B2N2O8/c1-2-19-15-25-30(32(39)36(31(25)38)22-7-5-6-21(16-22)34(41)42)26-17-33(40)44-28(29(19)26)12-9-20(27-8-3-4-13-35-27)14-23-10-11-24(18-37)43-23/h3-8,10-11,13-14,16,25-26,28,30,37,40-42H,2,9,12,15,17-18H2,1H3/b20-14-/t25-,26+,28-,30-/m1/s1