[(2S)-3-hydroxy-2-icosanoyloxypropyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate

C43H76O6 — CID 157004363

About [(2S)-3-hydroxy-2-icosanoyloxypropyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate

[(2S)-3-hydroxy-2-icosanoyloxypropyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate (PubChem CID 157004363) has the molecular formula C43H76O6 and a molecular weight of 689.08 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-icosanoyloxypropyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2S)-3-hydroxy-2-icosanoyloxypropyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate
• PubChem CID: 157004363
• Molecular Formula: C43H76O6
• Molecular Weight: 689.08 g/mol
• Exact Mass: 688.56
• IUPAC Name: [(2S)-3-hydroxy-2-icosanoyloxypropyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate
• SMILES: CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CC(O)CCC
• InChI: InChI=1S/C43H76O6/c1-3-5-6-7-8-9-10-11-12-13-14-17-21-24-27-30-33-37-43(47)49-41(38-44)39-48-42(46)36-32-29-26-23-20-18-15-16-19-22-25-28-31-35-40(45)34-4-2/h15,18-19,22-23,26,28,31,40-41,44-45H,3-14,16-17,20-21,24-25,27,29-30,32-39H2,1-2H3/b18-15-,22-19-,26-23-,31-28-/t40?,41-/m0/s1
• InChIKey: ZCWAWHATIOPAMI-BHISAUMISA-N
• XLogP: 11.59
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 36
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.08
LogP ≤ 5	11.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hydroxy-2-icosanoyloxypropyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2S)-3-hydroxy-2-icosanoyloxypropyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate (CID 157004363) is [(2S)-3-hydroxy-2-icosanoyloxypropyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2S)-3-hydroxy-2-icosanoyloxypropyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2S)-3-hydroxy-2-icosanoyloxypropyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate is CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CC(O)CCC.

What is the InChIKey of [(2S)-3-hydroxy-2-icosanoyloxypropyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate?

The InChIKey is ZCWAWHATIOPAMI-BHISAUMISA-N. The full InChI is InChI=1S/C43H76O6/c1-3-5-6-7-8-9-10-11-12-13-14-17-21-24-27-30-33-37-43(47)49-41(38-44)39-48-42(46)36-32-29-26-23-20-18-15-16-19-22-25-28-31-35-40(45)34-4-2/h15,18-19,22-23,26,28,31,40-41,44-45H,3-14,16-17,20-21,24-25,27,29-30,32-39H2,1-2H3/b18-15-,22-19-,26-23-,31-28-/t40?,41-/m0/s1.

What are the key properties of [(2S)-3-hydroxy-2-icosanoyloxypropyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate?

[(2S)-3-hydroxy-2-icosanoyloxypropyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate has a molecular weight of 689.08 g/mol, XLogP of 11.59, 36 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-hydroxy-2-icosanoyloxypropyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 157004363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).