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

C29H41NO9 — CID 91387738

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

6-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-4-ethoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid (PubChem CID 91387738) has the molecular formula C29H41NO9 and a molecular weight of 547.65 g/mol. Its IUPAC name is 6-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-4-ethoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid.

Molecular Properties

• Compound Name: 6-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-4-ethoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid
• PubChem CID: 91387738
• Molecular Formula: C29H41NO9
• Molecular Weight: 547.65 g/mol
• Exact Mass: 547.28
• IUPAC Name: 6-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-4-ethoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid
• SMILES: CCOC(=O)C(CC(C)C(=O)O)CC(Cc1c(C)c(O)n(-c2c(CC)cccc2CC)c1O)C(=O)OCCO
• InChI: InChI=1S/C29H41NO9/c1-6-19-10-9-11-20(7-2)24(19)30-25(32)18(5)23(26(30)33)16-22(29(37)39-13-12-31)15-21(28(36)38-8-3)14-17(4)27(34)35/h9-11,17,21-22,31-33H,6-8,12-16H2,1-5H3,(H,34,35)
• InChIKey: FRDJSCYFPFHGGV-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 155.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.65
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 6-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-4-ethoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid (CID 91387738) is 6-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-4-ethoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid.

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

The canonical SMILES for 6-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-4-ethoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid is CCOC(=O)C(CC(C)C(=O)O)CC(Cc1c(C)c(O)n(-c2c(CC)cccc2CC)c1O)C(=O)OCCO.

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

The InChIKey is FRDJSCYFPFHGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41NO9/c1-6-19-10-9-11-20(7-2)24(19)30-25(32)18(5)23(26(30)33)16-22(29(37)39-13-12-31)15-21(28(36)38-8-3)14-17(4)27(34)35/h9-11,17,21-22,31-33H,6-8,12-16H2,1-5H3,(H,34,35).

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

6-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-4-ethoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid has a molecular weight of 547.65 g/mol, XLogP of 3.70, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-4-ethoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid is sourced from PubChem (CID 91387738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).