(2S,9S)-9-hydroxy-2-[(1R)-1-hydroxy-3-[(1S,2S)-1-hydroxy-2-[[5-(2-phenylethyl)-1H-pyrrol-2-yl]methyl]cyclopentyl]propyl]hexadecanoic acid

C37H59NO5 — CID 162791854

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

(2S,9S)-9-hydroxy-2-[(1R)-1-hydroxy-3-[(1S,2S)-1-hydroxy-2-[[5-(2-phenylethyl)-1H-pyrrol-2-yl]methyl]cyclopentyl]propyl]hexadecanoic acid (PubChem CID 162791854) has the molecular formula C37H59NO5 and a molecular weight of 597.88 g/mol. Its IUPAC name is (2S,9S)-9-hydroxy-2-[(1R)-1-hydroxy-3-[(1S,2S)-1-hydroxy-2-[[5-(2-phenylethyl)-1H-pyrrol-2-yl]methyl]cyclopentyl]propyl]hexadecanoic acid.

Molecular Properties

• Compound Name: (2S,9S)-9-hydroxy-2-[(1R)-1-hydroxy-3-[(1S,2S)-1-hydroxy-2-[[5-(2-phenylethyl)-1H-pyrrol-2-yl]methyl]cyclopentyl]propyl]hexadecanoic acid
• PubChem CID: 162791854
• Molecular Formula: C37H59NO5
• Molecular Weight: 597.88 g/mol
• Exact Mass: 597.44
• IUPAC Name: (2S,9S)-9-hydroxy-2-[(1R)-1-hydroxy-3-[(1S,2S)-1-hydroxy-2-[[5-(2-phenylethyl)-1H-pyrrol-2-yl]methyl]cyclopentyl]propyl]hexadecanoic acid
• SMILES: CCCCCCC[C@H](O)CCCCCC[C@H](C(=O)O)[C@H](O)CC[C@@]1(O)CCC[C@H]1Cc1ccc(CCc2ccccc2)[nH]1
• InChI: InChI=1S/C37H59NO5/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/h8-10,15-16,23-24,30,33-35,38-40,43H,2-7,11-14,17-22,25-28H2,1H3,(H,41,42)/t30-,33-,34-,35+,37-/m0/s1
• InChIKey: KNFBLAVOMFQDRN-QBTAPBGCSA-N
• XLogP: 7.78
• TPSA: 113.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 23
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.88
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	5
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 (2S,9S)-9-hydroxy-2-[(1R)-1-hydroxy-3-[(1S,2S)-1-hydroxy-2-[[5-(2-phenylethyl)-1H-pyrrol-2-yl]methyl]cyclopentyl]propyl]hexadecanoic acid?

The IUPAC name of (2S,9S)-9-hydroxy-2-[(1R)-1-hydroxy-3-[(1S,2S)-1-hydroxy-2-[[5-(2-phenylethyl)-1H-pyrrol-2-yl]methyl]cyclopentyl]propyl]hexadecanoic acid (CID 162791854) is (2S,9S)-9-hydroxy-2-[(1R)-1-hydroxy-3-[(1S,2S)-1-hydroxy-2-[[5-(2-phenylethyl)-1H-pyrrol-2-yl]methyl]cyclopentyl]propyl]hexadecanoic acid.

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

The canonical SMILES for (2S,9S)-9-hydroxy-2-[(1R)-1-hydroxy-3-[(1S,2S)-1-hydroxy-2-[[5-(2-phenylethyl)-1H-pyrrol-2-yl]methyl]cyclopentyl]propyl]hexadecanoic acid is CCCCCCC[C@H](O)CCCCCC[C@H](C(=O)O)[C@H](O)CC[C@@]1(O)CCC[C@H]1Cc1ccc(CCc2ccccc2)[nH]1.

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

The InChIKey is KNFBLAVOMFQDRN-QBTAPBGCSA-N. The full InChI is InChI=1S/C37H59NO5/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/h8-10,15-16,23-24,30,33-35,38-40,43H,2-7,11-14,17-22,25-28H2,1H3,(H,41,42)/t30-,33-,34-,35+,37-/m0/s1.

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

(2S,9S)-9-hydroxy-2-[(1R)-1-hydroxy-3-[(1S,2S)-1-hydroxy-2-[[5-(2-phenylethyl)-1H-pyrrol-2-yl]methyl]cyclopentyl]propyl]hexadecanoic acid has a molecular weight of 597.88 g/mol, XLogP of 7.78, 23 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,9S)-9-hydroxy-2-[(1R)-1-hydroxy-3-[(1S,2S)-1-hydroxy-2-[[5-(2-phenylethyl)-1H-pyrrol-2-yl]methyl]cyclopentyl]propyl]hexadecanoic acid is sourced from PubChem (CID 162791854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).