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

C39H61NO10 — CID 90832567

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

4-butoxycarbonyl-6-[[1-(4-dodecoxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid (PubChem CID 90832567) has the molecular formula C39H61NO10 and a molecular weight of 703.91 g/mol. Its IUPAC name is 4-butoxycarbonyl-6-[[1-(4-dodecoxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid.

Molecular Properties

• Compound Name: 4-butoxycarbonyl-6-[[1-(4-dodecoxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid
• PubChem CID: 90832567
• Molecular Formula: C39H61NO10
• Molecular Weight: 703.91 g/mol
• Exact Mass: 703.43
• IUPAC Name: 4-butoxycarbonyl-6-[[1-(4-dodecoxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid
• SMILES: CCCCCCCCCCCCOc1ccc(-n2c(O)c(C)c(CC(CC(CC(C)C(=O)O)C(=O)OCCCC)C(=O)OCCO)c2O)cc1
• InChI: InChI=1S/C39H61NO10/c1-5-7-9-10-11-12-13-14-15-16-23-48-33-19-17-32(18-20-33)40-35(42)29(4)34(36(40)43)27-31(39(47)50-24-21-41)26-30(25-28(3)37(44)45)38(46)49-22-8-6-2/h17-20,28,30-31,41-43H,5-16,21-27H2,1-4H3,(H,44,45)
• InChIKey: AIHZPWABJNGMDF-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 164.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.91
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-[[1-(4-dodecoxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid?

The IUPAC name of 4-butoxycarbonyl-6-[[1-(4-dodecoxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid (CID 90832567) is 4-butoxycarbonyl-6-[[1-(4-dodecoxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid.

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

The canonical SMILES for 4-butoxycarbonyl-6-[[1-(4-dodecoxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid is CCCCCCCCCCCCOc1ccc(-n2c(O)c(C)c(CC(CC(CC(C)C(=O)O)C(=O)OCCCC)C(=O)OCCO)c2O)cc1.

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

The InChIKey is AIHZPWABJNGMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H61NO10/c1-5-7-9-10-11-12-13-14-15-16-23-48-33-19-17-32(18-20-33)40-35(42)29(4)34(36(40)43)27-31(39(47)50-24-21-41)26-30(25-28(3)37(44)45)38(46)49-22-8-6-2/h17-20,28,30-31,41-43H,5-16,21-27H2,1-4H3,(H,44,45).

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

4-butoxycarbonyl-6-[[1-(4-dodecoxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid has a molecular weight of 703.91 g/mol, XLogP of 7.65, 27 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butoxycarbonyl-6-[[1-(4-dodecoxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid is sourced from PubChem (CID 90832567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).