4-butoxycarbonyl-6-[[2,5-dihydroxy-4-methyl-1-(3-phenylphenyl)pyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid

C33H41NO9 — CID 90731528

About 4-butoxycarbonyl-6-[[2,5-dihydroxy-4-methyl-1-(3-phenylphenyl)pyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid

4-butoxycarbonyl-6-[[2,5-dihydroxy-4-methyl-1-(3-phenylphenyl)pyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid (PubChem CID 90731528) has the molecular formula C33H41NO9 and a molecular weight of 595.69 g/mol. Its IUPAC name is 4-butoxycarbonyl-6-[[2,5-dihydroxy-4-methyl-1-(3-phenylphenyl)pyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid.

Molecular Properties

• Compound Name: 4-butoxycarbonyl-6-[[2,5-dihydroxy-4-methyl-1-(3-phenylphenyl)pyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid
• PubChem CID: 90731528
• Molecular Formula: C33H41NO9
• Molecular Weight: 595.69 g/mol
• Exact Mass: 595.28
• IUPAC Name: 4-butoxycarbonyl-6-[[2,5-dihydroxy-4-methyl-1-(3-phenylphenyl)pyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid
• SMILES: CCCCOC(=O)C(CC(C)C(=O)O)CC(Cc1c(C)c(O)n(-c2cccc(-c3ccccc3)c2)c1O)C(=O)OCCO
• InChI: InChI=1S/C33H41NO9/c1-4-5-15-42-32(40)25(17-21(2)31(38)39)18-26(33(41)43-16-14-35)20-28-22(3)29(36)34(30(28)37)27-13-9-12-24(19-27)23-10-7-6-8-11-23/h6-13,19,21,25-26,35-37H,4-5,14-18,20H2,1-3H3,(H,38,39)
• InChIKey: KLIYKRICCWDZNP-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 155.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.69
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-butoxycarbonyl-6-[[2,5-dihydroxy-4-methyl-1-(3-phenylphenyl)pyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid?

The IUPAC name of 4-butoxycarbonyl-6-[[2,5-dihydroxy-4-methyl-1-(3-phenylphenyl)pyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid (CID 90731528) is 4-butoxycarbonyl-6-[[2,5-dihydroxy-4-methyl-1-(3-phenylphenyl)pyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid.

What is the SMILES notation for 4-butoxycarbonyl-6-[[2,5-dihydroxy-4-methyl-1-(3-phenylphenyl)pyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid?

The canonical SMILES for 4-butoxycarbonyl-6-[[2,5-dihydroxy-4-methyl-1-(3-phenylphenyl)pyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid is CCCCOC(=O)C(CC(C)C(=O)O)CC(Cc1c(C)c(O)n(-c2cccc(-c3ccccc3)c2)c1O)C(=O)OCCO.

What is the InChIKey of 4-butoxycarbonyl-6-[[2,5-dihydroxy-4-methyl-1-(3-phenylphenyl)pyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid?

The InChIKey is KLIYKRICCWDZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41NO9/c1-4-5-15-42-32(40)25(17-21(2)31(38)39)18-26(33(41)43-16-14-35)20-28-22(3)29(36)34(30(28)37)27-13-9-12-24(19-27)23-10-7-6-8-11-23/h6-13,19,21,25-26,35-37H,4-5,14-18,20H2,1-3H3,(H,38,39).

What are the key properties of 4-butoxycarbonyl-6-[[2,5-dihydroxy-4-methyl-1-(3-phenylphenyl)pyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid?

4-butoxycarbonyl-6-[[2,5-dihydroxy-4-methyl-1-(3-phenylphenyl)pyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid has a molecular weight of 595.69 g/mol, XLogP of 5.02, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butoxycarbonyl-6-[[2,5-dihydroxy-4-methyl-1-(3-phenylphenyl)pyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid is sourced from PubChem (CID 90731528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).