[(2R)-1-icosanoyloxy-3-phosphonooxypropan-2-yl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate

C43H77O9P — CID 156967990

About [(2R)-1-icosanoyloxy-3-phosphonooxypropan-2-yl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate

[(2R)-1-icosanoyloxy-3-phosphonooxypropan-2-yl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate (PubChem CID 156967990) has the molecular formula C43H77O9P and a molecular weight of 769.05 g/mol. Its IUPAC name is [(2R)-1-icosanoyloxy-3-phosphonooxypropan-2-yl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-icosanoyloxy-3-phosphonooxypropan-2-yl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate
• PubChem CID: 156967990
• Molecular Formula: C43H77O9P
• Molecular Weight: 769.05 g/mol
• Exact Mass: 768.53
• IUPAC Name: [(2R)-1-icosanoyloxy-3-phosphonooxypropan-2-yl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate
• SMILES: CCCCC/C=C\C/C=C\CC(O)/C=C\C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C43H77O9P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-28-32-36-42(45)50-38-41(39-51-53(47,48)49)52-43(46)37-33-29-25-27-31-35-40(44)34-30-26-23-21-12-10-8-6-4-2/h12,21,25-27,30-31,35,40-41,44H,3-11,13-20,22-24,28-29,32-34,36-39H2,1-2H3,(H2,47,48,49)/b21-12-,27-25+,30-26-,35-31-/t40?,41-/m1/s1
• InChIKey: SELFGZNBLWZCIK-BOTXPWRNSA-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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-icosanoyloxy-3-phosphonooxypropan-2-yl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate?

The IUPAC name of [(2R)-1-icosanoyloxy-3-phosphonooxypropan-2-yl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate (CID 156967990) is [(2R)-1-icosanoyloxy-3-phosphonooxypropan-2-yl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate.

What is the SMILES notation for [(2R)-1-icosanoyloxy-3-phosphonooxypropan-2-yl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate?

The canonical SMILES for [(2R)-1-icosanoyloxy-3-phosphonooxypropan-2-yl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate is CCCCC/C=C\C/C=C\CC(O)/C=C\C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-icosanoyloxy-3-phosphonooxypropan-2-yl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate?

The InChIKey is SELFGZNBLWZCIK-BOTXPWRNSA-N. The full InChI is InChI=1S/C43H77O9P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-28-32-36-42(45)50-38-41(39-51-53(47,48)49)52-43(46)37-33-29-25-27-31-35-40(44)34-30-26-23-21-12-10-8-6-4-2/h12,21,25-27,30-31,35,40-41,44H,3-11,13-20,22-24,28-29,32-34,36-39H2,1-2H3,(H2,47,48,49)/b21-12-,27-25+,30-26-,35-31-/t40?,41-/m1/s1.

What are the key properties of [(2R)-1-icosanoyloxy-3-phosphonooxypropan-2-yl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate?

[(2R)-1-icosanoyloxy-3-phosphonooxypropan-2-yl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-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)-1-icosanoyloxy-3-phosphonooxypropan-2-yl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate is sourced from PubChem (CID 156967990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).