(3aS,4R,7aR)-4-(hydroxymethyl)-5-[(1R,4E)-4-[(2-hydroxyphenyl)methylidene]-1-oxidanyl-hexyl]-2-(3-nitrophenyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

Systemtic Name: (3aS,4R,7aR)-4-(hydroxymethyl)-5-[(1R,4E)-4-[(2-hydroxyphenyl)methylidene]-1-oxidanyl-hexyl]-2-(3-nitrophenyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione Openeye Name: (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylene]hexyl]-4-(hydroxymethyl)-2-(3-nitrophenyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione CAS Name: (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-2-(3-nitrophenyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione IUPAC Name: (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-2-(3-nitrophenyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione Traditional Name: (3aS,4R,7aR)-5-[(E,1R)-4-ethyl-1-hydroxy-5-(2-hydroxyphenyl)pent-4-enyl]-4-methylol-2-(3-nitrophenyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-quinone Formula: C35H36N2O8 MolecularWeight: 612.66894

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=CC1=CC=CC=C1O)CCC(C2=C(CC3C(C2CO)C(=O)N(C3=O)C4=CC(=CC=C4)[N+](=O)[O-])COC5=CC=CC=C5)O

Isomeric SMILES

CC/C(=C\C1=CC=CC=C1O)/CC[C@H](C2=C(C[C@@H]3[C@H]([C@H]2CO)C(=O)N(C3=O)C4=CC(=CC=C4)[N+](=O)[O-])COC5=CC=CC=C5)O

InChI

InChI=1S/C35H36N2O8/c1-2-22(17-23-9-6-7-14-30(23)39)15-16-31(40)32-24(21-45-27-12-4-3-5-13-27)18-28-33(29(32)20-38)35(42)36(34(28)41)25-10-8-11-26(19-25)37(43)44/h3-14,17,19,28-29,31,33,38-40H,2,15-16,18,20-21H2,1H3/b22-17+/t28-,29+,31-,33-/m1/s1