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

C33H57NO9 — CID 91225322

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

4-butoxycarbonyl-6-[(1-dodecyl-2,5-dihydroxy-4-methylpyrrol-3-yl)methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid (PubChem CID 91225322) has the molecular formula C33H57NO9 and a molecular weight of 611.82 g/mol. Its IUPAC name is 4-butoxycarbonyl-6-[(1-dodecyl-2,5-dihydroxy-4-methylpyrrol-3-yl)methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid.

Molecular Properties

• Compound Name: 4-butoxycarbonyl-6-[(1-dodecyl-2,5-dihydroxy-4-methylpyrrol-3-yl)methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid
• PubChem CID: 91225322
• Molecular Formula: C33H57NO9
• Molecular Weight: 611.82 g/mol
• Exact Mass: 611.40
• IUPAC Name: 4-butoxycarbonyl-6-[(1-dodecyl-2,5-dihydroxy-4-methylpyrrol-3-yl)methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid
• SMILES: CCCCCCCCCCCCn1c(O)c(C)c(CC(CC(CC(C)C(=O)O)C(=O)OCCCC)C(=O)OCCO)c1O
• InChI: InChI=1S/C33H57NO9/c1-5-7-9-10-11-12-13-14-15-16-17-34-29(36)25(4)28(30(34)37)23-27(33(41)43-20-18-35)22-26(21-24(3)31(38)39)32(40)42-19-8-6-2/h24,26-27,35-37H,5-23H2,1-4H3,(H,38,39)
• InChIKey: MEMKRPATNJLXSZ-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 155.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.82
LogP ≤ 5	6.28
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-[(1-dodecyl-2,5-dihydroxy-4-methylpyrrol-3-yl)methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid?

The IUPAC name of 4-butoxycarbonyl-6-[(1-dodecyl-2,5-dihydroxy-4-methylpyrrol-3-yl)methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid (CID 91225322) is 4-butoxycarbonyl-6-[(1-dodecyl-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-dodecyl-2,5-dihydroxy-4-methylpyrrol-3-yl)methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid?

The canonical SMILES for 4-butoxycarbonyl-6-[(1-dodecyl-2,5-dihydroxy-4-methylpyrrol-3-yl)methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid is CCCCCCCCCCCCn1c(O)c(C)c(CC(CC(CC(C)C(=O)O)C(=O)OCCCC)C(=O)OCCO)c1O.

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

The InChIKey is MEMKRPATNJLXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H57NO9/c1-5-7-9-10-11-12-13-14-15-16-17-34-29(36)25(4)28(30(34)37)23-27(33(41)43-20-18-35)22-26(21-24(3)31(38)39)32(40)42-19-8-6-2/h24,26-27,35-37H,5-23H2,1-4H3,(H,38,39).

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

4-butoxycarbonyl-6-[(1-dodecyl-2,5-dihydroxy-4-methylpyrrol-3-yl)methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid has a molecular weight of 611.82 g/mol, XLogP of 6.28, 25 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butoxycarbonyl-6-[(1-dodecyl-2,5-dihydroxy-4-methylpyrrol-3-yl)methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid is sourced from PubChem (CID 91225322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).