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

C34H31N3O7 — CID 6651313

About (3aS,6R,6aS,9aR,10aS,10bR)-2-hydroxy-6-(2-hydroxy-3-methoxyphenyl)-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)-2-hydroxy-6-(2-hydroxy-3-methoxyphenyl)-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 6651313) has the molecular formula C34H31N3O7 and a molecular weight of 593.64 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2-hydroxy-6-(2-hydroxy-3-methoxyphenyl)-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)-2-hydroxy-6-(2-hydroxy-3-methoxyphenyl)-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: 6651313
• Molecular Formula: C34H31N3O7
• Molecular Weight: 593.64 g/mol
• Exact Mass: 593.22
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-2-hydroxy-6-(2-hydroxy-3-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cccc([C@H]2C3=CC[C@@H]4C(=O)N(O)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(Nc4ccc(C)cc4)C(=O)[C@@]23c2ccccc2)c1O
• InChI: InChI=1S/C34H31N3O7/c1-18-11-13-20(14-12-18)35-36-31(40)25-17-24-21(15-16-22-27(24)32(41)37(43)30(22)39)28(23-9-6-10-26(44-2)29(23)38)34(25,33(36)42)19-7-4-3-5-8-19/h3-15,22,24-25,27-28,35,38,43H,16-17H2,1-2H3/t22-,24+,25-,27-,28+,34+/m0/s1
• InChIKey: FAYTVAVMDTUJBH-PXGGMVLXSA-N
• XLogP: 4.08
• TPSA: 136.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.64
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'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)-2-hydroxy-6-(2-hydroxy-3-methoxyphenyl)-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)-2-hydroxy-6-(2-hydroxy-3-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6651313) is (3aS,6R,6aS,9aR,10aS,10bR)-2-hydroxy-6-(2-hydroxy-3-methoxyphenyl)-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)-2-hydroxy-6-(2-hydroxy-3-methoxyphenyl)-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)-2-hydroxy-6-(2-hydroxy-3-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cccc([C@H]2C3=CC[C@@H]4C(=O)N(O)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(Nc4ccc(C)cc4)C(=O)[C@@]23c2ccccc2)c1O.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-2-hydroxy-6-(2-hydroxy-3-methoxyphenyl)-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 FAYTVAVMDTUJBH-PXGGMVLXSA-N. The full InChI is InChI=1S/C34H31N3O7/c1-18-11-13-20(14-12-18)35-36-31(40)25-17-24-21(15-16-22-27(24)32(41)37(43)30(22)39)28(23-9-6-10-26(44-2)29(23)38)34(25,33(36)42)19-7-4-3-5-8-19/h3-15,22,24-25,27-28,35,38,43H,16-17H2,1-2H3/t22-,24+,25-,27-,28+,34+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-2-hydroxy-6-(2-hydroxy-3-methoxyphenyl)-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)-2-hydroxy-6-(2-hydroxy-3-methoxyphenyl)-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 593.64 g/mol, XLogP of 4.08, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-2-hydroxy-6-(2-hydroxy-3-methoxyphenyl)-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 6651313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).