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

C41H72O6 — CID 157003950

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

[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoate (PubChem CID 157003950) has the molecular formula C41H72O6 and a molecular weight of 661.02 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoate
• PubChem CID: 157003950
• Molecular Formula: C41H72O6
• Molecular Weight: 661.02 g/mol
• Exact Mass: 660.53
• IUPAC Name: [(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoate
• SMILES: CCCCCCCCCCCCCCCCCC(=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/C41H72O6/c1-3-5-7-8-9-10-11-12-13-14-18-21-24-27-30-34-40(44)46-37-39(36-42)47-41(45)35-31-28-25-22-19-16-15-17-20-23-26-29-33-38(43)32-6-4-2/h15-16,20,22-23,25,29,33,38-39,42-43H,3-14,17-19,21,24,26-28,30-32,34-37H2,1-2H3/b16-15-,23-20-,25-22-,33-29-/t38-,39+/m1/s1
• InChIKey: FIOKGQPYXZBTLW-QOAJQXSKSA-N
• XLogP: 10.81
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 34
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.02
LogP ≤ 5	10.81
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-octadecanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoate (CID 157003950) is [(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoate.

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

The canonical SMILES for [(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoate is CCCCCCCCCCCCCCCCCC(=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-octadecanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoate?

The InChIKey is FIOKGQPYXZBTLW-QOAJQXSKSA-N. The full InChI is InChI=1S/C41H72O6/c1-3-5-7-8-9-10-11-12-13-14-18-21-24-27-30-34-40(44)46-37-39(36-42)47-41(45)35-31-28-25-22-19-16-15-17-20-23-26-29-33-38(43)32-6-4-2/h15-16,20,22-23,25,29,33,38-39,42-43H,3-14,17-19,21,24,26-28,30-32,34-37H2,1-2H3/b16-15-,23-20-,25-22-,33-29-/t38-,39+/m1/s1.

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

[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoate has a molecular weight of 661.02 g/mol, XLogP of 10.81, 34 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 157003950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).