(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-2,6-dimethoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C43H41N3O8 — CID 6652987

About (3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-2,6-dimethoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-2,6-dimethoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6652987) has the molecular formula C43H41N3O8 and a molecular weight of 727.81 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-2,6-dimethoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-2,6-dimethoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6652987
• Molecular Formula: C43H41N3O8
• Molecular Weight: 727.81 g/mol
• Exact Mass: 727.29
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-2,6-dimethoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc(O)cc(OC)c1[C@H]1C2=CC[C@@H]3C(=O)N(CCc4ccc(O)cc4)C(=O)[C@@H]3[C@@H]2C[C@H]2C(=O)N(Nc3ccc(C)cc3)C(=O)[C@@]12c1ccccc1
• InChI: InChI=1S/C43H41N3O8/c1-24-9-13-27(14-10-24)44-46-40(50)33-23-32-30(17-18-31-36(32)41(51)45(39(31)49)20-19-25-11-15-28(47)16-12-25)38(37-34(53-2)21-29(48)22-35(37)54-3)43(33,42(46)52)26-7-5-4-6-8-26/h4-17,21-22,31-33,36,38,44,47-48H,18-20,23H2,1-3H3/t31-,32+,33-,36-,38+,43+/m0/s1
• InChIKey: HMHNKAGFZHXVLB-QRRMBVTKSA-N
• XLogP: 5.65
• TPSA: 145.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.81
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-2,6-dimethoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-2,6-dimethoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6652987) is (3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-2,6-dimethoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-(4-methylanilino)-6a-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,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-2,6-dimethoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-2,6-dimethoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(O)cc(OC)c1[C@H]1C2=CC[C@@H]3C(=O)N(CCc4ccc(O)cc4)C(=O)[C@@H]3[C@@H]2C[C@H]2C(=O)N(Nc3ccc(C)cc3)C(=O)[C@@]12c1ccccc1.

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

The InChIKey is HMHNKAGFZHXVLB-QRRMBVTKSA-N. The full InChI is InChI=1S/C43H41N3O8/c1-24-9-13-27(14-10-24)44-46-40(50)33-23-32-30(17-18-31-36(32)41(51)45(39(31)49)20-19-25-11-15-28(47)16-12-25)38(37-34(53-2)21-29(48)22-35(37)54-3)43(33,42(46)52)26-7-5-4-6-8-26/h4-17,21-22,31-33,36,38,44,47-48H,18-20,23H2,1-3H3/t31-,32+,33-,36-,38+,43+/m0/s1.

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

(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-2,6-dimethoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 727.81 g/mol, XLogP of 5.65, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-2,6-dimethoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6652987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).