[3-[(3aS,4R,7aR)-6-ethyl-4-(hydroxymethyl)-5-[(1R,4E)-4-[(4-hydroxyphenyl)methylidene]-1-oxidanyl-heptyl]-1,3-bis(oxidanylidene)-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid

Systemtic Name: [3-[(3aS,4R,7aR)-6-ethyl-4-(hydroxymethyl)-5-[(1R,4E)-4-[(4-hydroxyphenyl)methylidene]-1-oxidanyl-heptyl]-1,3-bis(oxidanylidene)-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid Openeye Name: [3-[(3aS,4R,7aR)-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxyphenyl)methylene]heptyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid CAS Name: [3-[(3aS,4R,7aR)-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxyphenyl)methylidene]heptyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid IUPAC Name: [3-[(3aS,4R,7aR)-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxyphenyl)methylidene]heptyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid Traditional Name: [3-[(3aS,4R,7aR)-6-ethyl-5-[(E,1R)-1-hydroxy-5-(4-hydroxyphenyl)-4-propyl-pent-4-enyl]-1,3-diketo-4-methylol-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid Formula: C31H38BNO7 MolecularWeight: 547.44692

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Descriptors Computed from Structure

Canonical SMILES:

B(C1=CC(=CC=C1)N2C(=O)C3CC(=C(C(C3C2=O)CO)C(CCC(=CC4=CC=C(C=C4)O)CCC)O)CC)(O)O

Isomeric SMILES

B(C1=CC(=CC=C1)N2C(=O)[C@@H]3CC(=C([C@@H]([C@@H]3C2=O)CO)[C@@H](CC/C(=C/C4=CC=C(C=C4)O)/CCC)O)CC)(O)O

InChI

InChI=1S/C31H38BNO7/c1-3-6-19(15-20-9-12-24(35)13-10-20)11-14-27(36)28-21(4-2)16-25-29(26(28)18-34)31(38)33(30(25)37)23-8-5-7-22(17-23)32(39)40/h5,7-10,12-13,15,17,25-27,29,34-36,39-40H,3-4,6,11,14,16,18H2,1-2H3/b19-15+/t25-,26+,27-,29-/m1/s1