(3aS,6S,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C43H39N3O7 — CID 6659381

About (3aS,6S,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6S,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6659381) has the molecular formula C43H39N3O7 and a molecular weight of 709.80 g/mol. Its IUPAC name is (3aS,6S,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: (3aS,6S,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6659381
• Molecular Formula: C43H39N3O7
• Molecular Weight: 709.80 g/mol
• Exact Mass: 709.28
• IUPAC Name: (3aS,6S,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc(C=C[C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(Nc6ccccc6)cc5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@]23C)cc(OC)c1O
• InChI: InChI=1S/C43H39N3O7/c1-43-33(21-14-25-22-35(52-2)38(47)36(23-25)53-3)30-19-20-31-37(32(30)24-34(43)40(49)46(42(43)51)28-12-8-5-9-13-28)41(50)45(39(31)48)29-17-15-27(16-18-29)44-26-10-6-4-7-11-26/h4-19,21-23,31-34,37,44,47H,20,24H2,1-3H3/t31-,32+,33-,34-,37-,43-/m0/s1
• InChIKey: FSUZKNAJIPZRRD-GCFVDUMWSA-N
• XLogP: 7.13
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.80
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of (3aS,6S,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6659381) is (3aS,6S,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for (3aS,6S,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for (3aS,6S,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(C=C[C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(Nc6ccccc6)cc5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@]23C)cc(OC)c1O.

What is the InChIKey of (3aS,6S,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is FSUZKNAJIPZRRD-GCFVDUMWSA-N. The full InChI is InChI=1S/C43H39N3O7/c1-43-33(21-14-25-22-35(52-2)38(47)36(23-25)53-3)30-19-20-31-37(32(30)24-34(43)40(49)46(42(43)51)28-12-8-5-9-13-28)41(50)45(39(31)48)29-17-15-27(16-18-29)44-26-10-6-4-7-11-26/h4-19,21-23,31-34,37,44,47H,20,24H2,1-3H3/t31-,32+,33-,34-,37-,43-/m0/s1.

What are the key properties of (3aS,6S,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

(3aS,6S,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 709.80 g/mol, XLogP of 7.13, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6S,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6659381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).