[(2R)-2-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate

C45H71O9P — CID 156969335

About [(2R)-2-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate

[(2R)-2-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate (PubChem CID 156969335) has the molecular formula C45H71O9P and a molecular weight of 787.03 g/mol. Its IUPAC name is [(2R)-2-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate.

Molecular Properties

• Compound Name: [(2R)-2-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
• PubChem CID: 156969335
• Molecular Formula: C45H71O9P
• Molecular Weight: 787.03 g/mol
• Exact Mass: 786.48
• IUPAC Name: [(2R)-2-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-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\C=C\[C@@H](O)C/C=C\CCCCC
• InChI: InChI=1S/C45H71O9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-26-30-34-38-44(47)52-40-43(41-53-55(49,50)51)54-45(48)39-35-31-27-24-23-25-29-33-37-42(46)36-32-28-10-8-6-4-2/h11-12,14-15,17-18,20-21,24-30,32-33,37,42-43,46H,3-10,13,16,19,22-23,31,34-36,38-41H2,1-2H3,(H2,49,50,51)/b12-11-,15-14-,18-17-,21-20-,27-24-,29-25-,30-26-,32-28-,37-33+/t42-,43+/m0/s1
• InChIKey: PLKZENNQNSIGGE-MOXFNQKWSA-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-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate?

The IUPAC name of [(2R)-2-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate (CID 156969335) is [(2R)-2-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate.

What is the SMILES notation for [(2R)-2-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate?

The canonical SMILES for [(2R)-2-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-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\C=C\[C@@H](O)C/C=C\CCCCC.

What is the InChIKey of [(2R)-2-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate?

The InChIKey is PLKZENNQNSIGGE-MOXFNQKWSA-N. The full InChI is InChI=1S/C45H71O9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-26-30-34-38-44(47)52-40-43(41-53-55(49,50)51)54-45(48)39-35-31-27-24-23-25-29-33-37-42(46)36-32-28-10-8-6-4-2/h11-12,14-15,17-18,20-21,24-30,32-33,37,42-43,46H,3-10,13,16,19,22-23,31,34-36,38-41H2,1-2H3,(H2,49,50,51)/b12-11-,15-14-,18-17-,21-20-,27-24-,29-25-,30-26-,32-28-,37-33+/t42-,43+/m0/s1.

What are the key properties of [(2R)-2-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate?

[(2R)-2-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-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-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate is sourced from PubChem (CID 156969335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).