[(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoate

C43H76O6 — CID 157004366

About [(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoate

[(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoate (PubChem CID 157004366) has the molecular formula C43H76O6 and a molecular weight of 689.08 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoate
• PubChem CID: 157004366
• Molecular Formula: C43H76O6
• Molecular Weight: 689.08 g/mol
• Exact Mass: 688.56
• IUPAC Name: [(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoate
• SMILES: CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\[C@H](O)CCCC
• InChI: InChI=1S/C43H76O6/c1-3-5-7-8-9-10-11-12-13-14-15-16-20-23-26-29-32-36-42(46)48-39-41(38-44)49-43(47)37-33-30-27-24-21-18-17-19-22-25-28-31-35-40(45)34-6-4-2/h17-18,22,24-25,27,31,35,40-41,44-45H,3-16,19-21,23,26,28-30,32-34,36-39H2,1-2H3/b18-17-,25-22-,27-24-,35-31-/t40-,41+/m1/s1
• InChIKey: AEBOAFDUKONGEG-DOGTUBKYSA-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)-1-hydroxy-3-icosanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoate (CID 157004366) is [(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoate is CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\[C@H](O)CCCC.

What is the InChIKey of [(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoate?

The InChIKey is AEBOAFDUKONGEG-DOGTUBKYSA-N. The full InChI is InChI=1S/C43H76O6/c1-3-5-7-8-9-10-11-12-13-14-15-16-20-23-26-29-32-36-42(46)48-39-41(38-44)49-43(47)37-33-30-27-24-21-18-17-19-22-25-28-31-35-40(45)34-6-4-2/h17-18,22,24-25,27,31,35,40-41,44-45H,3-16,19-21,23,26,28-30,32-34,36-39H2,1-2H3/b18-17-,25-22-,27-24-,35-31-/t40-,41+/m1/s1.

What are the key properties of [(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoate?

[(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z,16R)-16-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)-1-hydroxy-3-icosanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 157004366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).