[(2R)-1-[(5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate

C45H77O9P — CID 156969131

About [(2R)-1-[(5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate

[(2R)-1-[(5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate (PubChem CID 156969131) has the molecular formula C45H77O9P and a molecular weight of 793.08 g/mol. Its IUPAC name is [(2R)-1-[(5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate.

Molecular Properties

• Compound Name: [(2R)-1-[(5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
• PubChem CID: 156969131
• Molecular Formula: C45H77O9P
• Molecular Weight: 793.08 g/mol
• Exact Mass: 792.53
• IUPAC Name: [(2R)-1-[(5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
• SMILES: CCCCC/C=C\C=C/[C@@H](O)C/C=C\C/C=C/CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C45H77O9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-26-31-35-39-45(48)54-43(41-53-55(49,50)51)40-52-44(47)38-34-30-27-23-25-29-33-37-42(46)36-32-28-24-10-8-6-4-2/h11-12,14-15,23-24,27-29,32-33,36,42-43,46H,3-10,13,16-22,25-26,30-31,34-35,37-41H2,1-2H3,(H2,49,50,51)/b12-11-,15-14-,27-23+,28-24-,33-29-,36-32-/t42-,43-/m1/s1
• InChIKey: HISHCJSEGVOUHN-KEASMGIKSA-N
• XLogP: 12.04
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 38
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.08
LogP ≤ 5	12.04
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-[(5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

The IUPAC name of [(2R)-1-[(5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate (CID 156969131) is [(2R)-1-[(5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate.

What is the SMILES notation for [(2R)-1-[(5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

The canonical SMILES for [(2R)-1-[(5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate is CCCCC/C=C\C=C/[C@@H](O)C/C=C\C/C=C/CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of [(2R)-1-[(5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

The InChIKey is HISHCJSEGVOUHN-KEASMGIKSA-N. The full InChI is InChI=1S/C45H77O9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-26-31-35-39-45(48)54-43(41-53-55(49,50)51)40-52-44(47)38-34-30-27-23-25-29-33-37-42(46)36-32-28-24-10-8-6-4-2/h11-12,14-15,23-24,27-29,32-33,36,42-43,46H,3-10,13,16-22,25-26,30-31,34-35,37-41H2,1-2H3,(H2,49,50,51)/b12-11-,15-14-,27-23+,28-24-,33-29-,36-32-/t42-,43-/m1/s1.

What are the key properties of [(2R)-1-[(5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

[(2R)-1-[(5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate has a molecular weight of 793.08 g/mol, XLogP of 12.04, 38 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate is sourced from PubChem (CID 156969131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).