(3aS,4R,7aR)-4-(hydroxymethyl)-6-(methoxymethyl)-5-[(1R,4E,5E)-1-oxidanyl-5-(6-oxidanylidenecyclohexa-2,4-dien-1-ylidene)-4-(1H-pyridin-2-ylidene)pentyl]-2-(4-phenylazanylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

Systemtic Name: (3aS,4R,7aR)-4-(hydroxymethyl)-6-(methoxymethyl)-5-[(1R,4E,5E)-1-oxidanyl-5-(6-oxidanylidenecyclohexa-2,4-dien-1-ylidene)-4-(1H-pyridin-2-ylidene)pentyl]-2-(4-phenylazanylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione Openeye Name: (3aS,4R,7aR)-2-(4-anilinophenyl)-4-(hydroxymethyl)-5-[(1R,4E,5E)-1-hydroxy-5-(6-oxocyclohexa-2,4-dien-1-ylidene)-4-(1H-pyridin-2-ylidene)pentyl]-6-(methoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione CAS Name: (3aS,4R,7aR)-2-(4-anilinophenyl)-4-(hydroxymethyl)-5-[(1R,4E,5E)-1-hydroxy-5-(6-oxo-1-cyclohexa-2,4-dienylidene)-4-(1H-pyridin-2-ylidene)pentyl]-6-(methoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione IUPAC Name: (3aS,4R,7aR)-2-(4-anilinophenyl)-4-(hydroxymethyl)-5-[(1R,4E,5E)-1-hydroxy-5-(6-oxocyclohexa-2,4-dien-1-ylidene)-4-(1H-pyridin-2-ylidene)pentyl]-6-(methoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione Traditional Name: (3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(1R,4E,5E)-1-hydroxy-5-(6-ketocyclohexa-2,4-dien-1-ylidene)-4-(1H-pyridin-2-ylidene)pentyl]-6-(methoxymethyl)-4-methylol-3a,4,7,7a-tetrahydroisoindole-1,3-quinone Formula: C39H39N3O6 MolecularWeight: 645.74346

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Descriptors Computed from Structure

Canonical SMILES:

COCC1=C(C(C2C(C1)C(=O)N(C2=O)C3=CC=C(C=C3)NC4=CC=CC=C4)CO)C(CCC(=C5C=CC=CN5)C=C6C=CC=CC6=O)O

Isomeric SMILES

COCC1=C([C@@H]([C@H]2[C@@H](C1)C(=O)N(C2=O)C3=CC=C(C=C3)NC4=CC=CC=C4)CO)[C@@H](CC/C(=C\5/C=CC=CN5)/C=C/6\C=CC=CC6=O)O

InChI

InChI=1S/C39H39N3O6/c1-48-24-27-22-31-37(39(47)42(38(31)46)30-17-15-29(16-18-30)41-28-10-3-2-4-11-28)32(23-43)36(27)35(45)19-14-25(33-12-7-8-20-40-33)21-26-9-5-6-13-34(26)44/h2-13,15-18,20-21,31-32,35,37,40-41,43,45H,14,19,22-24H2,1H3/b26-21+,33-25+/t31-,32+,35-,37-/m1/s1