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

C31H47NO9 — CID 90795030

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

6-[[1-(1-adamantyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid (PubChem CID 90795030) has the molecular formula C31H47NO9 and a molecular weight of 577.72 g/mol. Its IUPAC name is 6-[[1-(1-adamantyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid.

Molecular Properties

• Compound Name: 6-[[1-(1-adamantyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid
• PubChem CID: 90795030
• Molecular Formula: C31H47NO9
• Molecular Weight: 577.72 g/mol
• Exact Mass: 577.33
• IUPAC Name: 6-[[1-(1-adamantyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid
• SMILES: CCCCOC(=O)C(CC(C)C(=O)O)CC(Cc1c(C)c(O)n(C23CC4CC(CC(C4)C2)C3)c1O)C(=O)OCCO
• InChI: InChI=1S/C31H47NO9/c1-4-5-7-40-29(38)23(9-18(2)28(36)37)13-24(30(39)41-8-6-33)14-25-19(3)26(34)32(27(25)35)31-15-20-10-21(16-31)12-22(11-20)17-31/h18,20-24,33-35H,4-17H2,1-3H3,(H,36,37)
• InChIKey: KFAOSKGMYFUQMD-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 155.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.72
LogP ≤ 5	4.29
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 6-[[1-(1-adamantyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid?

The IUPAC name of 6-[[1-(1-adamantyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid (CID 90795030) is 6-[[1-(1-adamantyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid.

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

The canonical SMILES for 6-[[1-(1-adamantyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid is CCCCOC(=O)C(CC(C)C(=O)O)CC(Cc1c(C)c(O)n(C23CC4CC(CC(C4)C2)C3)c1O)C(=O)OCCO.

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

The InChIKey is KFAOSKGMYFUQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47NO9/c1-4-5-7-40-29(38)23(9-18(2)28(36)37)13-24(30(39)41-8-6-33)14-25-19(3)26(34)32(27(25)35)31-15-20-10-21(16-31)12-22(11-20)17-31/h18,20-24,33-35H,4-17H2,1-3H3,(H,36,37).

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

6-[[1-(1-adamantyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid has a molecular weight of 577.72 g/mol, XLogP of 4.29, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[1-(1-adamantyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid is sourced from PubChem (CID 90795030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).