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

C37H33NO5 — CID 6661027

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

(3aS,6R,6aS,10aR,11aS,11bR)-2-ethyl-6-(4-hydroxy-3-methylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6661027) has the molecular formula C37H33NO5 and a molecular weight of 571.67 g/mol. Its IUPAC name is (3aS,6R,6aS,10aR,11aS,11bR)-2-ethyl-6-(4-hydroxy-3-methylphenyl)-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,6R,6aS,10aR,11aS,11bR)-2-ethyl-6-(4-hydroxy-3-methylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6661027
• Molecular Formula: C37H33NO5
• Molecular Weight: 571.67 g/mol
• Exact Mass: 571.24
• IUPAC Name: (3aS,6R,6aS,10aR,11aS,11bR)-2-ethyl-6-(4-hydroxy-3-methylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: CCN1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)C(c4ccccc4)=CC(=O)[C@@]2(c2ccccc2)[C@H]3c2ccc(O)c(C)c2)C1=O
• InChI: InChI=1S/C37H33NO5/c1-3-38-35(42)26-16-15-25-28(32(26)36(38)43)19-29-34(41)27(22-10-6-4-7-11-22)20-31(40)37(29,24-12-8-5-9-13-24)33(25)23-14-17-30(39)21(2)18-23/h4-15,17-18,20,26,28-29,32-33,39H,3,16,19H2,1-2H3/t26-,28+,29-,32-,33-,37-/m0/s1
• InChIKey: DZZJTEVXYIAMRX-FQNDJIRSSA-N
• XLogP: 5.54
• TPSA: 91.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.67
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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,6R,6aS,10aR,11aS,11bR)-2-ethyl-6-(4-hydroxy-3-methylphenyl)-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,6R,6aS,10aR,11aS,11bR)-2-ethyl-6-(4-hydroxy-3-methylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6661027) is (3aS,6R,6aS,10aR,11aS,11bR)-2-ethyl-6-(4-hydroxy-3-methylphenyl)-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,6R,6aS,10aR,11aS,11bR)-2-ethyl-6-(4-hydroxy-3-methylphenyl)-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,6R,6aS,10aR,11aS,11bR)-2-ethyl-6-(4-hydroxy-3-methylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is CCN1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)C(c4ccccc4)=CC(=O)[C@@]2(c2ccccc2)[C@H]3c2ccc(O)c(C)c2)C1=O.

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

The InChIKey is DZZJTEVXYIAMRX-FQNDJIRSSA-N. The full InChI is InChI=1S/C37H33NO5/c1-3-38-35(42)26-16-15-25-28(32(26)36(38)43)19-29-34(41)27(22-10-6-4-7-11-22)20-31(40)37(29,24-12-8-5-9-13-24)33(25)23-14-17-30(39)21(2)18-23/h4-15,17-18,20,26,28-29,32-33,39H,3,16,19H2,1-2H3/t26-,28+,29-,32-,33-,37-/m0/s1.

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

(3aS,6R,6aS,10aR,11aS,11bR)-2-ethyl-6-(4-hydroxy-3-methylphenyl)-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 571.67 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,10aR,11aS,11bR)-2-ethyl-6-(4-hydroxy-3-methylphenyl)-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 6661027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).