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

C33H29N3O6 — CID 6652301

About (3aS,6R,6aS,9aR,10aS,10bR)-2-hydroxy-6-(3-hydroxyphenyl)-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-(3-hydroxyphenyl)-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 6652301) has the molecular formula C33H29N3O6 and a molecular weight of 563.61 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2-hydroxy-6-(3-hydroxyphenyl)-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-(3-hydroxyphenyl)-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: 6652301
• Molecular Formula: C33H29N3O6
• Molecular Weight: 563.61 g/mol
• Exact Mass: 563.21
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-2-hydroxy-6-(3-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: Cc1ccc(NN2C(=O)[C@@H]3C[C@@H]4C(=CC[C@@H]5C(=O)N(O)C(=O)[C@@H]54)[C@H](c4cccc(O)c4)[C@]3(c3ccccc3)C2=O)cc1
• InChI: InChI=1S/C33H29N3O6/c1-18-10-12-21(13-11-18)34-35-30(39)26-17-25-23(14-15-24-27(25)31(40)36(42)29(24)38)28(19-6-5-9-22(37)16-19)33(26,32(35)41)20-7-3-2-4-8-20/h2-14,16,24-28,34,37,42H,15,17H2,1H3/t24-,25+,26-,27-,28-,33+/m0/s1
• InChIKey: ILMJZCYGSFTCRB-LFRASAKRSA-N
• XLogP: 4.07
• TPSA: 127.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.61
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(3-hydroxyphenyl)-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-(3-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6652301) is (3aS,6R,6aS,9aR,10aS,10bR)-2-hydroxy-6-(3-hydroxyphenyl)-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-(3-hydroxyphenyl)-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-(3-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is Cc1ccc(NN2C(=O)[C@@H]3C[C@@H]4C(=CC[C@@H]5C(=O)N(O)C(=O)[C@@H]54)[C@H](c4cccc(O)c4)[C@]3(c3ccccc3)C2=O)cc1.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-2-hydroxy-6-(3-hydroxyphenyl)-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 ILMJZCYGSFTCRB-LFRASAKRSA-N. The full InChI is InChI=1S/C33H29N3O6/c1-18-10-12-21(13-11-18)34-35-30(39)26-17-25-23(14-15-24-27(25)31(40)36(42)29(24)38)28(19-6-5-9-22(37)16-19)33(26,32(35)41)20-7-3-2-4-8-20/h2-14,16,24-28,34,37,42H,15,17H2,1H3/t24-,25+,26-,27-,28-,33+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-2-hydroxy-6-(3-hydroxyphenyl)-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-(3-hydroxyphenyl)-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 563.61 g/mol, XLogP of 4.07, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-2-hydroxy-6-(3-hydroxyphenyl)-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 6652301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).