[(2R)-2-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate

C45H71O9P — CID 156969339

About [(2R)-2-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate

[(2R)-2-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate (PubChem CID 156969339) has the molecular formula C45H71O9P and a molecular weight of 787.03 g/mol. Its IUPAC name is [(2R)-2-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate.

Molecular Properties

• Compound Name: [(2R)-2-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
• PubChem CID: 156969339
• Molecular Formula: C45H71O9P
• Molecular Weight: 787.03 g/mol
• Exact Mass: 786.48
• IUPAC Name: [(2R)-2-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C/C=C\C(O)C/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C45H71O9P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-30-34-38-44(47)52-40-43(41-53-55(49,50)51)54-45(48)39-35-31-27-29-33-37-42(46)36-32-28-25-23-12-10-8-6-4-2/h11-13,15-16,18-19,21-23,26-30,32-33,37,42-43,46H,3-10,14,17,20,24-25,31,34-36,38-41H2,1-2H3,(H2,49,50,51)/b13-11-,16-15-,19-18-,22-21-,23-12-,29-27+,30-26-,32-28-,37-33-/t42?,43-/m1/s1
• InChIKey: VKJDXUXKEJVOGK-HXKBSBLYSA-N
• XLogP: 11.37
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 35
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.03
LogP ≤ 5	11.37
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)-2-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate?

The IUPAC name of [(2R)-2-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate (CID 156969339) is [(2R)-2-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate.

What is the SMILES notation for [(2R)-2-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate?

The canonical SMILES for [(2R)-2-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C/C=C\C(O)C/C=C\C/C=C\CCCCC.

What is the InChIKey of [(2R)-2-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate?

The InChIKey is VKJDXUXKEJVOGK-HXKBSBLYSA-N. The full InChI is InChI=1S/C45H71O9P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-30-34-38-44(47)52-40-43(41-53-55(49,50)51)54-45(48)39-35-31-27-29-33-37-42(46)36-32-28-25-23-12-10-8-6-4-2/h11-13,15-16,18-19,21-23,26-30,32-33,37,42-43,46H,3-10,14,17,20,24-25,31,34-36,38-41H2,1-2H3,(H2,49,50,51)/b13-11-,16-15-,19-18-,22-21-,23-12-,29-27+,30-26-,32-28-,37-33-/t42?,43-/m1/s1.

What are the key properties of [(2R)-2-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate?

[(2R)-2-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate has a molecular weight of 787.03 g/mol, XLogP of 11.37, 35 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate is sourced from PubChem (CID 156969339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).