9-hydroxy-2-[1-hydroxy-3-[1-hydroxy-2-[[5-(2-phenylethyl)pyrrol-1-id-2-yl]methyl]cyclopentyl]propyl]hexadecanoic acid

C37H58NO5- — CID 162791851

About 9-hydroxy-2-[1-hydroxy-3-[1-hydroxy-2-[[5-(2-phenylethyl)pyrrol-1-id-2-yl]methyl]cyclopentyl]propyl]hexadecanoic acid

9-hydroxy-2-[1-hydroxy-3-[1-hydroxy-2-[[5-(2-phenylethyl)pyrrol-1-id-2-yl]methyl]cyclopentyl]propyl]hexadecanoic acid (PubChem CID 162791851) has the molecular formula C37H58NO5- and a molecular weight of 596.87 g/mol. Its IUPAC name is 9-hydroxy-2-[1-hydroxy-3-[1-hydroxy-2-[[5-(2-phenylethyl)pyrrol-1-id-2-yl]methyl]cyclopentyl]propyl]hexadecanoic acid.

Molecular Properties

• Compound Name: 9-hydroxy-2-[1-hydroxy-3-[1-hydroxy-2-[[5-(2-phenylethyl)pyrrol-1-id-2-yl]methyl]cyclopentyl]propyl]hexadecanoic acid
• PubChem CID: 162791851
• Molecular Formula: C37H58NO5-
• Molecular Weight: 596.87 g/mol
• Exact Mass: 596.43
• IUPAC Name: 9-hydroxy-2-[1-hydroxy-3-[1-hydroxy-2-[[5-(2-phenylethyl)pyrrol-1-id-2-yl]methyl]cyclopentyl]propyl]hexadecanoic acid
• SMILES: CCCCCCCC(O)CCCCCCC(C(=O)O)C(O)CCC1(O)CCCC1Cc1ccc(CCc2ccccc2)[n-]1
• InChI: InChI=1S/C37H58NO5/c1-2-3-4-5-11-18-33(39)19-12-6-7-13-20-34(36(41)42)35(40)25-27-37(43)26-14-17-30(37)28-32-24-23-31(38-32)22-21-29-15-9-8-10-16-29/h8-10,15-16,23-24,30,33-35,39-40,43H,2-7,11-14,17-22,25-28H2,1H3,(H,41,42)/q-1
• InChIKey: XVOAXVQQYLZLDG-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 112.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 23
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.87
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-2-[1-hydroxy-3-[1-hydroxy-2-[[5-(2-phenylethyl)pyrrol-1-id-2-yl]methyl]cyclopentyl]propyl]hexadecanoic acid?

The IUPAC name of 9-hydroxy-2-[1-hydroxy-3-[1-hydroxy-2-[[5-(2-phenylethyl)pyrrol-1-id-2-yl]methyl]cyclopentyl]propyl]hexadecanoic acid (CID 162791851) is 9-hydroxy-2-[1-hydroxy-3-[1-hydroxy-2-[[5-(2-phenylethyl)pyrrol-1-id-2-yl]methyl]cyclopentyl]propyl]hexadecanoic acid.

What is the SMILES notation for 9-hydroxy-2-[1-hydroxy-3-[1-hydroxy-2-[[5-(2-phenylethyl)pyrrol-1-id-2-yl]methyl]cyclopentyl]propyl]hexadecanoic acid?

The canonical SMILES for 9-hydroxy-2-[1-hydroxy-3-[1-hydroxy-2-[[5-(2-phenylethyl)pyrrol-1-id-2-yl]methyl]cyclopentyl]propyl]hexadecanoic acid is CCCCCCCC(O)CCCCCCC(C(=O)O)C(O)CCC1(O)CCCC1Cc1ccc(CCc2ccccc2)[n-]1.

What is the InChIKey of 9-hydroxy-2-[1-hydroxy-3-[1-hydroxy-2-[[5-(2-phenylethyl)pyrrol-1-id-2-yl]methyl]cyclopentyl]propyl]hexadecanoic acid?

The InChIKey is XVOAXVQQYLZLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H58NO5/c1-2-3-4-5-11-18-33(39)19-12-6-7-13-20-34(36(41)42)35(40)25-27-37(43)26-14-17-30(37)28-32-24-23-31(38-32)22-21-29-15-9-8-10-16-29/h8-10,15-16,23-24,30,33-35,39-40,43H,2-7,11-14,17-22,25-28H2,1H3,(H,41,42)/q-1.

What are the key properties of 9-hydroxy-2-[1-hydroxy-3-[1-hydroxy-2-[[5-(2-phenylethyl)pyrrol-1-id-2-yl]methyl]cyclopentyl]propyl]hexadecanoic acid?

9-hydroxy-2-[1-hydroxy-3-[1-hydroxy-2-[[5-(2-phenylethyl)pyrrol-1-id-2-yl]methyl]cyclopentyl]propyl]hexadecanoic acid has a molecular weight of 596.87 g/mol, XLogP of 7.41, 23 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-hydroxy-2-[1-hydroxy-3-[1-hydroxy-2-[[5-(2-phenylethyl)pyrrol-1-id-2-yl]methyl]cyclopentyl]propyl]hexadecanoic acid is sourced from PubChem (CID 162791851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).