(3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C37H28BrNO7 — CID 6663669

About (3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6663669) has the molecular formula C37H28BrNO7 and a molecular weight of 678.54 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6663669
• Molecular Formula: C37H28BrNO7
• Molecular Weight: 678.54 g/mol
• Exact Mass: 677.10
• IUPAC Name: (3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: COc1cc(Br)cc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(C(=O)c6ccccc6)cc5)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C=C(C)C3=O)c1O
• InChI: InChI=1S/C37H28BrNO7/c1-18-14-28(40)32-27(33(18)41)17-25-23(30(32)26-15-21(38)16-29(46-2)35(26)43)12-13-24-31(25)37(45)39(36(24)44)22-10-8-20(9-11-22)34(42)19-6-4-3-5-7-19/h3-12,14-16,24-25,30-31,43H,13,17H2,1-2H3/t24-,25+,30+,31-/m0/s1
• InChIKey: SMKXGBMDMORRQB-AMZZPRKGSA-N
• XLogP: 6.03
• TPSA: 118.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.54
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', '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,11aS,11bR)-2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of (3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6663669) is (3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for (3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for (3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1cc(Br)cc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(C(=O)c6ccccc6)cc5)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C=C(C)C3=O)c1O.

What is the InChIKey of (3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is SMKXGBMDMORRQB-AMZZPRKGSA-N. The full InChI is InChI=1S/C37H28BrNO7/c1-18-14-28(40)32-27(33(18)41)17-25-23(30(32)26-15-21(38)16-29(46-2)35(26)43)12-13-24-31(25)37(45)39(36(24)44)22-10-8-20(9-11-22)34(42)19-6-4-3-5-7-19/h3-12,14-16,24-25,30-31,43H,13,17H2,1-2H3/t24-,25+,30+,31-/m0/s1.

What are the key properties of (3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

(3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 678.54 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6663669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).