(3aS,6S,6aS,10aR,11aS,11bR)-2-(3-chloro-4-methylphenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

C42H32Br2ClNO6 — CID 6661417

About (3aS,6S,6aS,10aR,11aS,11bR)-2-(3-chloro-4-methylphenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6S,6aS,10aR,11aS,11bR)-2-(3-chloro-4-methylphenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6661417) has the molecular formula C42H32Br2ClNO6 and a molecular weight of 841.98 g/mol. Its IUPAC name is (3aS,6S,6aS,10aR,11aS,11bR)-2-(3-chloro-4-methylphenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: (3aS,6S,6aS,10aR,11aS,11bR)-2-(3-chloro-4-methylphenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6661417
• Molecular Formula: C42H32Br2ClNO6
• Molecular Weight: 841.98 g/mol
• Exact Mass: 839.03
• IUPAC Name: (3aS,6S,6aS,10aR,11aS,11bR)-2-(3-chloro-4-methylphenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: COc1cc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(C)c(Cl)c5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)C(c4ccccc4)=CC(=O)[C@@]23c2ccccc2)c(Br)c(Br)c1O
• InChI: InChI=1S/C42H32Br2ClNO6/c1-21-13-14-24(17-31(21)45)46-40(50)26-16-15-25-28(34(26)41(46)51)18-30-38(48)27(22-9-5-3-6-10-22)20-33(47)42(30,23-11-7-4-8-12-23)35(25)29-19-32(52-2)39(49)37(44)36(29)43/h3-15,17,19-20,26,28,30,34-35,49H,16,18H2,1-2H3/t26-,28+,30-,34-,35+,42-/m0/s1
• InChIKey: FERAKHQZFDNFDK-HBJGAKABSA-N
• XLogP: 8.92
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.98
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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,6S,6aS,10aR,11aS,11bR)-2-(3-chloro-4-methylphenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of (3aS,6S,6aS,10aR,11aS,11bR)-2-(3-chloro-4-methylphenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6661417) is (3aS,6S,6aS,10aR,11aS,11bR)-2-(3-chloro-4-methylphenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for (3aS,6S,6aS,10aR,11aS,11bR)-2-(3-chloro-4-methylphenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for (3aS,6S,6aS,10aR,11aS,11bR)-2-(3-chloro-4-methylphenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1cc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(C)c(Cl)c5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)C(c4ccccc4)=CC(=O)[C@@]23c2ccccc2)c(Br)c(Br)c1O.

What is the InChIKey of (3aS,6S,6aS,10aR,11aS,11bR)-2-(3-chloro-4-methylphenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is FERAKHQZFDNFDK-HBJGAKABSA-N. The full InChI is InChI=1S/C42H32Br2ClNO6/c1-21-13-14-24(17-31(21)45)46-40(50)26-16-15-25-28(34(26)41(46)51)18-30-38(48)27(22-9-5-3-6-10-22)20-33(47)42(30,23-11-7-4-8-12-23)35(25)29-19-32(52-2)39(49)37(44)36(29)43/h3-15,17,19-20,26,28,30,34-35,49H,16,18H2,1-2H3/t26-,28+,30-,34-,35+,42-/m0/s1.

What are the key properties of (3aS,6S,6aS,10aR,11aS,11bR)-2-(3-chloro-4-methylphenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

(3aS,6S,6aS,10aR,11aS,11bR)-2-(3-chloro-4-methylphenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 841.98 g/mol, XLogP of 8.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6S,6aS,10aR,11aS,11bR)-2-(3-chloro-4-methylphenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6661417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).