3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]propanoic acid

C38H32INO8 — CID 6661360

About 3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]propanoic acid

3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]propanoic acid (PubChem CID 6661360) has the molecular formula C38H32INO8 and a molecular weight of 757.58 g/mol. Its IUPAC name is 3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]propanoic acid
• PubChem CID: 6661360
• Molecular Formula: C38H32INO8
• Molecular Weight: 757.58 g/mol
• Exact Mass: 757.12
• IUPAC Name: 3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]propanoic acid
• SMILES: COc1cc([C@H]2C3=CC[C@@H]4C(=O)N(CCC(=O)O)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)C(c4ccccc4)=CC(=O)[C@@]23c2ccccc2)cc(I)c1O
• InChI: InChI=1S/C38H32INO8/c1-48-29-17-21(16-28(39)35(29)45)33-23-12-13-24-32(37(47)40(36(24)46)15-14-31(42)43)26(23)18-27-34(44)25(20-8-4-2-5-9-20)19-30(41)38(27,33)22-10-6-3-7-11-22/h2-12,16-17,19,24,26-27,32-33,45H,13-15,18H2,1H3,(H,42,43)/t24-,26+,27-,32-,33-,38-/m0/s1
• InChIKey: VNACPCCUAFAOCV-YJYLZOFKSA-N
• XLogP: 5.30
• TPSA: 138.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.58
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', '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 3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]propanoic acid?

The IUPAC name of 3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]propanoic acid (CID 6661360) is 3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]propanoic acid.

What is the SMILES notation for 3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]propanoic acid?

The canonical SMILES for 3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]propanoic acid is COc1cc([C@H]2C3=CC[C@@H]4C(=O)N(CCC(=O)O)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)C(c4ccccc4)=CC(=O)[C@@]23c2ccccc2)cc(I)c1O.

What is the InChIKey of 3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]propanoic acid?

The InChIKey is VNACPCCUAFAOCV-YJYLZOFKSA-N. The full InChI is InChI=1S/C38H32INO8/c1-48-29-17-21(16-28(39)35(29)45)33-23-12-13-24-32(37(47)40(36(24)46)15-14-31(42)43)26(23)18-27-34(44)25(20-8-4-2-5-9-20)19-30(41)38(27,33)22-10-6-3-7-11-22/h2-12,16-17,19,24,26-27,32-33,45H,13-15,18H2,1H3,(H,42,43)/t24-,26+,27-,32-,33-,38-/m0/s1.

What are the key properties of 3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]propanoic acid?

3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]propanoic acid has a molecular weight of 757.58 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]propanoic acid is sourced from PubChem (CID 6661360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).