[(2R)-2-icosanoyloxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate

C43H77O9P — CID 156967983

About [(2R)-2-icosanoyloxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate

[(2R)-2-icosanoyloxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate (PubChem CID 156967983) has the molecular formula C43H77O9P and a molecular weight of 769.05 g/mol. Its IUPAC name is [(2R)-2-icosanoyloxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-2-icosanoyloxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate
• PubChem CID: 156967983
• Molecular Formula: C43H77O9P
• Molecular Weight: 769.05 g/mol
• Exact Mass: 768.53
• IUPAC Name: [(2R)-2-icosanoyloxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate
• SMILES: CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\[C@@H](O)CCCC)COP(=O)(O)O
• InChI: InChI=1S/C43H77O9P/c1-3-5-7-8-9-10-11-12-13-14-15-16-21-24-27-30-33-37-43(46)52-41(39-51-53(47,48)49)38-50-42(45)36-32-29-26-23-20-18-17-19-22-25-28-31-35-40(44)34-6-4-2/h17-18,22-23,25-26,31,35,40-41,44H,3-16,19-21,24,27-30,32-34,36-39H2,1-2H3,(H2,47,48,49)/b18-17-,25-22-,26-23-,35-31-/t40-,41+/m0/s1
• InChIKey: JMFGOLKBYIUBQA-SYSAZJBMSA-N
• XLogP: 11.71
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 38
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.05
LogP ≤ 5	11.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-icosanoyloxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2R)-2-icosanoyloxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate (CID 156967983) is [(2R)-2-icosanoyloxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate.

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

The canonical SMILES for [(2R)-2-icosanoyloxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate is CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\[C@@H](O)CCCC)COP(=O)(O)O.

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

The InChIKey is JMFGOLKBYIUBQA-SYSAZJBMSA-N. The full InChI is InChI=1S/C43H77O9P/c1-3-5-7-8-9-10-11-12-13-14-15-16-21-24-27-30-33-37-43(46)52-41(39-51-53(47,48)49)38-50-42(45)36-32-29-26-23-20-18-17-19-22-25-28-31-35-40(44)34-6-4-2/h17-18,22-23,25-26,31,35,40-41,44H,3-16,19-21,24,27-30,32-34,36-39H2,1-2H3,(H2,47,48,49)/b18-17-,25-22-,26-23-,35-31-/t40-,41+/m0/s1.

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

[(2R)-2-icosanoyloxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate has a molecular weight of 769.05 g/mol, XLogP of 11.71, 38 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-icosanoyloxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 156967983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).