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

C43H37NO6 — CID 6660383

About (3aS,6R,6aS,10aR,11aS,11bR)-2-benzyl-6-(3-ethoxy-2-hydroxyphenyl)-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-benzyl-6-(3-ethoxy-2-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6660383) has the molecular formula C43H37NO6 and a molecular weight of 663.77 g/mol. Its IUPAC name is (3aS,6R,6aS,10aR,11aS,11bR)-2-benzyl-6-(3-ethoxy-2-hydroxyphenyl)-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-benzyl-6-(3-ethoxy-2-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6660383
• Molecular Formula: C43H37NO6
• Molecular Weight: 663.77 g/mol
• Exact Mass: 663.26
• IUPAC Name: (3aS,6R,6aS,10aR,11aS,11bR)-2-benzyl-6-(3-ethoxy-2-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: CCOc1cccc([C@H]2C3=CC[C@@H]4C(=O)N(Cc5ccccc5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)C(c4ccccc4)=CC(=O)[C@@]23c2ccccc2)c1O
• InChI: InChI=1S/C43H37NO6/c1-2-50-35-20-12-19-31(40(35)47)38-29-21-22-30-37(42(49)44(41(30)48)25-26-13-6-3-7-14-26)33(29)23-34-39(46)32(27-15-8-4-9-16-27)24-36(45)43(34,38)28-17-10-5-11-18-28/h3-21,24,30,33-34,37-38,47H,2,22-23,25H2,1H3/t30-,33+,34-,37-,38+,43-/m0/s1
• InChIKey: KSPUESLWJMMDLA-VBXHQPPCSA-N
• XLogP: 6.82
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.77
LogP ≤ 5	6.82
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,6R,6aS,10aR,11aS,11bR)-2-benzyl-6-(3-ethoxy-2-hydroxyphenyl)-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-benzyl-6-(3-ethoxy-2-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6660383) is (3aS,6R,6aS,10aR,11aS,11bR)-2-benzyl-6-(3-ethoxy-2-hydroxyphenyl)-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-benzyl-6-(3-ethoxy-2-hydroxyphenyl)-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-benzyl-6-(3-ethoxy-2-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is CCOc1cccc([C@H]2C3=CC[C@@H]4C(=O)N(Cc5ccccc5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)C(c4ccccc4)=CC(=O)[C@@]23c2ccccc2)c1O.

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

The InChIKey is KSPUESLWJMMDLA-VBXHQPPCSA-N. The full InChI is InChI=1S/C43H37NO6/c1-2-50-35-20-12-19-31(40(35)47)38-29-21-22-30-37(42(49)44(41(30)48)25-26-13-6-3-7-14-26)33(29)23-34-39(46)32(27-15-8-4-9-16-27)24-36(45)43(34,38)28-17-10-5-11-18-28/h3-21,24,30,33-34,37-38,47H,2,22-23,25H2,1H3/t30-,33+,34-,37-,38+,43-/m0/s1.

What are the key properties of (3aS,6R,6aS,10aR,11aS,11bR)-2-benzyl-6-(3-ethoxy-2-hydroxyphenyl)-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-benzyl-6-(3-ethoxy-2-hydroxyphenyl)-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 663.77 g/mol, XLogP of 6.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,10aR,11aS,11bR)-2-benzyl-6-(3-ethoxy-2-hydroxyphenyl)-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 6660383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).