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

Systemtic Name: (3aS,4R,7aR)-4-(hydroxymethyl)-5-[(1R,4E)-1-oxidanyl-5-(4-oxidanylidenecyclohexa-2,5-dien-1-ylidene)-4-(1H-pyridin-2-ylidene)pentyl]-2-[1-(phenylmethyl)piperidin-4-yl]-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione Openeye Name: (3aS,4R,7aR)-2-(1-benzyl-4-piperidyl)-4-(hydroxymethyl)-5-[(1R,4E)-1-hydroxy-5-(4-oxocyclohexa-2,5-dien-1-ylidene)-4-(1H-pyridin-2-ylidene)pentyl]-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione CAS Name: (3aS,4R,7aR)-4-(hydroxymethyl)-5-[(1R,4E)-1-hydroxy-5-(4-oxo-1-cyclohexa-2,5-dienylidene)-4-(1H-pyridin-2-ylidene)pentyl]-2-[1-(phenylmethyl)-4-piperidinyl]-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione IUPAC Name: (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-4-(hydroxymethyl)-5-[(1R,4E)-1-hydroxy-5-(4-oxocyclohexa-2,5-dien-1-ylidene)-4-(1H-pyridin-2-ylidene)pentyl]-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione Traditional Name: (3aS,4R,7aR)-2-(1-benzyl-4-piperidyl)-5-[(1R,4E)-1-hydroxy-5-(4-ketocyclohexa-2,5-dien-1-ylidene)-4-(1H-pyridin-2-ylidene)pentyl]-4-methylol-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-quinone Formula: C40H47N3O5 MolecularWeight: 649.81828

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=C(C(C2C(C1)C(=O)N(C2=O)C3CCN(CC3)CC4=CC=CC=C4)CO)C(CCC(=C5C=CC=CN5)C=C6C=CC(=O)C=C6)O

Isomeric SMILES

CCCC1=C([C@@H]([C@H]2[C@@H](C1)C(=O)N(C2=O)C3CCN(CC3)CC4=CC=CC=C4)CO)[C@@H](CC/C(=C\5/C=CC=CN5)/C=C6C=CC(=O)C=C6)O

InChI

InChI=1S/C40H47N3O5/c1-2-8-30-24-33-38(40(48)43(39(33)47)31-18-21-42(22-19-31)25-28-9-4-3-5-10-28)34(26-44)37(30)36(46)17-14-29(35-11-6-7-20-41-35)23-27-12-15-32(45)16-13-27/h3-7,9-13,15-16,20,23,31,33-34,36,38,41,44,46H,2,8,14,17-19,21-22,24-26H2,1H3/b35-29+/t33-,34+,36-,38-/m1/s1