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

C45H33NO8 — CID 6661709

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

4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(1-hydroxynaphthalen-2-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]-2-hydroxybenzoic acid (PubChem CID 6661709) has the molecular formula C45H33NO8 and a molecular weight of 715.76 g/mol. Its IUPAC name is 4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(1-hydroxynaphthalen-2-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(1-hydroxynaphthalen-2-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]-2-hydroxybenzoic acid
• PubChem CID: 6661709
• Molecular Formula: C45H33NO8
• Molecular Weight: 715.76 g/mol
• Exact Mass: 715.22
• IUPAC Name: 4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(1-hydroxynaphthalen-2-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]-2-hydroxybenzoic acid
• SMILES: O=C(O)c1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H]3C[C@H]3C(=O)C(c5ccccc5)=CC(=O)[C@@]3(c3ccccc3)[C@H]4c3ccc4ccccc4c3O)C2=O)cc1O
• InChI: InChI=1S/C45H33NO8/c47-36-21-27(16-18-30(36)44(53)54)46-42(51)31-20-19-29-34(38(31)43(46)52)22-35-41(50)33(24-9-3-1-4-10-24)23-37(48)45(35,26-12-5-2-6-13-26)39(29)32-17-15-25-11-7-8-14-28(25)40(32)49/h1-19,21,23,31,34-35,38-39,47,49H,20,22H2,(H,53,54)/t31-,34+,35-,38-,39+,45-/m0/s1
• InChIKey: LHECXSFFASXCNO-GAFFJQGOSA-N
• XLogP: 6.98
• TPSA: 149.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.76
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(1-hydroxynaphthalen-2-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]-2-hydroxybenzoic acid (CID 6661709) is 4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(1-hydroxynaphthalen-2-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]-2-hydroxybenzoic acid.

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

The canonical SMILES for 4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(1-hydroxynaphthalen-2-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]-2-hydroxybenzoic acid is O=C(O)c1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H]3C[C@H]3C(=O)C(c5ccccc5)=CC(=O)[C@@]3(c3ccccc3)[C@H]4c3ccc4ccccc4c3O)C2=O)cc1O.

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

The InChIKey is LHECXSFFASXCNO-GAFFJQGOSA-N. The full InChI is InChI=1S/C45H33NO8/c47-36-21-27(16-18-30(36)44(53)54)46-42(51)31-20-19-29-34(38(31)43(46)52)22-35-41(50)33(24-9-3-1-4-10-24)23-37(48)45(35,26-12-5-2-6-13-26)39(29)32-17-15-25-11-7-8-14-28(25)40(32)49/h1-19,21,23,31,34-35,38-39,47,49H,20,22H2,(H,53,54)/t31-,34+,35-,38-,39+,45-/m0/s1.

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

4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(1-hydroxynaphthalen-2-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]-2-hydroxybenzoic acid has a molecular weight of 715.76 g/mol, XLogP of 6.98, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(1-hydroxynaphthalen-2-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 6661709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).