6-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-ethoxy-2-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]hexanoic acid

C42H41NO8 — CID 6660412

About 6-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-ethoxy-2-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]hexanoic acid

6-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-ethoxy-2-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]hexanoic acid (PubChem CID 6660412) has the molecular formula C42H41NO8 and a molecular weight of 687.79 g/mol. Its IUPAC name is 6-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-ethoxy-2-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-ethoxy-2-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]hexanoic acid
• PubChem CID: 6660412
• Molecular Formula: C42H41NO8
• Molecular Weight: 687.79 g/mol
• Exact Mass: 687.28
• IUPAC Name: 6-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-ethoxy-2-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]hexanoic acid
• SMILES: CCOc1cccc([C@H]2C3=CC[C@@H]4C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)C(c4ccccc4)=CC(=O)[C@@]23c2ccccc2)c1O
• InChI: InChI=1S/C42H41NO8/c1-2-51-33-18-12-17-29(39(33)48)37-27-20-21-28-36(41(50)43(40(28)49)22-11-5-10-19-35(45)46)31(27)23-32-38(47)30(25-13-6-3-7-14-25)24-34(44)42(32,37)26-15-8-4-9-16-26/h3-4,6-9,12-18,20,24,28,31-32,36-37,48H,2,5,10-11,19,21-23H2,1H3,(H,45,46)/t28-,31+,32-,36-,37+,42-/m0/s1
• InChIKey: OGEMBELHUPRNTJ-SEGRTJPGSA-N
• XLogP: 6.26
• TPSA: 138.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.79
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 6-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-ethoxy-2-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]hexanoic acid?

The IUPAC name of 6-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-ethoxy-2-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]hexanoic acid (CID 6660412) is 6-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-ethoxy-2-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]hexanoic acid.

What is the SMILES notation for 6-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-ethoxy-2-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]hexanoic acid?

The canonical SMILES for 6-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-ethoxy-2-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]hexanoic acid is CCOc1cccc([C@H]2C3=CC[C@@H]4C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)C(c4ccccc4)=CC(=O)[C@@]23c2ccccc2)c1O.

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

The InChIKey is OGEMBELHUPRNTJ-SEGRTJPGSA-N. The full InChI is InChI=1S/C42H41NO8/c1-2-51-33-18-12-17-29(39(33)48)37-27-20-21-28-36(41(50)43(40(28)49)22-11-5-10-19-35(45)46)31(27)23-32-38(47)30(25-13-6-3-7-14-25)24-34(44)42(32,37)26-15-8-4-9-16-26/h3-4,6-9,12-18,20,24,28,31-32,36-37,48H,2,5,10-11,19,21-23H2,1H3,(H,45,46)/t28-,31+,32-,36-,37+,42-/m0/s1.

What are the key properties of 6-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-ethoxy-2-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]hexanoic acid?

6-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-ethoxy-2-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]hexanoic acid has a molecular weight of 687.79 g/mol, XLogP of 6.26, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-ethoxy-2-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]hexanoic acid is sourced from PubChem (CID 6660412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).