4-[(3aS,6S,6aS,9aR,10aS,10bR)-6-[4-(2-hydroxyethoxy)phenyl]-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid

C39H39N3O8 — CID 6653837

About 4-[(3aS,6S,6aS,9aR,10aS,10bR)-6-[4-(2-hydroxyethoxy)phenyl]-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid

4-[(3aS,6S,6aS,9aR,10aS,10bR)-6-[4-(2-hydroxyethoxy)phenyl]-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid (PubChem CID 6653837) has the molecular formula C39H39N3O8 and a molecular weight of 677.75 g/mol. Its IUPAC name is 4-[(3aS,6S,6aS,9aR,10aS,10bR)-6-[4-(2-hydroxyethoxy)phenyl]-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[(3aS,6S,6aS,9aR,10aS,10bR)-6-[4-(2-hydroxyethoxy)phenyl]-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid
• PubChem CID: 6653837
• Molecular Formula: C39H39N3O8
• Molecular Weight: 677.75 g/mol
• Exact Mass: 677.27
• IUPAC Name: 4-[(3aS,6S,6aS,9aR,10aS,10bR)-6-[4-(2-hydroxyethoxy)phenyl]-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid
• SMILES: Cc1ccc(NN2C(=O)[C@@H]3C[C@@H]4C(=CC[C@@H]5C(=O)N(CCCC(=O)O)C(=O)[C@@H]54)[C@H](c4ccc(OCCO)cc4)[C@]3(c3ccccc3)C2=O)cc1
• InChI: InChI=1S/C39H39N3O8/c1-23-9-13-26(14-10-23)40-42-36(47)31-22-30-28(17-18-29-33(30)37(48)41(35(29)46)19-5-8-32(44)45)34(24-11-15-27(16-12-24)50-21-20-43)39(31,38(42)49)25-6-3-2-4-7-25/h2-4,6-7,9-17,29-31,33-34,40,43H,5,8,18-22H2,1H3,(H,44,45)/t29-,30+,31-,33-,34-,39+/m0/s1
• InChIKey: VZGJSQWJXMCIDY-ZKBSTUGISA-N
• XLogP: 4.22
• TPSA: 153.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.75
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
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 4-[(3aS,6S,6aS,9aR,10aS,10bR)-6-[4-(2-hydroxyethoxy)phenyl]-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid?

The IUPAC name of 4-[(3aS,6S,6aS,9aR,10aS,10bR)-6-[4-(2-hydroxyethoxy)phenyl]-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid (CID 6653837) is 4-[(3aS,6S,6aS,9aR,10aS,10bR)-6-[4-(2-hydroxyethoxy)phenyl]-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid.

What is the SMILES notation for 4-[(3aS,6S,6aS,9aR,10aS,10bR)-6-[4-(2-hydroxyethoxy)phenyl]-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid?

The canonical SMILES for 4-[(3aS,6S,6aS,9aR,10aS,10bR)-6-[4-(2-hydroxyethoxy)phenyl]-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid is Cc1ccc(NN2C(=O)[C@@H]3C[C@@H]4C(=CC[C@@H]5C(=O)N(CCCC(=O)O)C(=O)[C@@H]54)[C@H](c4ccc(OCCO)cc4)[C@]3(c3ccccc3)C2=O)cc1.

What is the InChIKey of 4-[(3aS,6S,6aS,9aR,10aS,10bR)-6-[4-(2-hydroxyethoxy)phenyl]-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid?

The InChIKey is VZGJSQWJXMCIDY-ZKBSTUGISA-N. The full InChI is InChI=1S/C39H39N3O8/c1-23-9-13-26(14-10-23)40-42-36(47)31-22-30-28(17-18-29-33(30)37(48)41(35(29)46)19-5-8-32(44)45)34(24-11-15-27(16-12-24)50-21-20-43)39(31,38(42)49)25-6-3-2-4-7-25/h2-4,6-7,9-17,29-31,33-34,40,43H,5,8,18-22H2,1H3,(H,44,45)/t29-,30+,31-,33-,34-,39+/m0/s1.

What are the key properties of 4-[(3aS,6S,6aS,9aR,10aS,10bR)-6-[4-(2-hydroxyethoxy)phenyl]-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid?

4-[(3aS,6S,6aS,9aR,10aS,10bR)-6-[4-(2-hydroxyethoxy)phenyl]-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid has a molecular weight of 677.75 g/mol, XLogP of 4.22, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aS,6S,6aS,9aR,10aS,10bR)-6-[4-(2-hydroxyethoxy)phenyl]-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid is sourced from PubChem (CID 6653837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).