[(2R)-1-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

C45H69O9P — CID 156969486

About [(2R)-1-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

[(2R)-1-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (PubChem CID 156969486) has the molecular formula C45H69O9P and a molecular weight of 785.01 g/mol. Its IUPAC name is [(2R)-1-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate.

Molecular Properties

• Compound Name: [(2R)-1-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
• PubChem CID: 156969486
• Molecular Formula: C45H69O9P
• Molecular Weight: 785.01 g/mol
• Exact Mass: 784.47
• IUPAC Name: [(2R)-1-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C=C\C(O)C/C=C\C/C=C\CC)COP(=O)(O)O
• InChI: InChI=1S/C45H69O9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-27-31-35-39-45(48)54-43(41-53-55(49,50)51)40-52-44(47)38-34-30-26-24-23-25-29-33-37-42(46)36-32-28-10-8-6-4-2/h5-8,11-12,14-15,17-18,20-21,24-26,28-29,32-33,37,42-43,46H,3-4,9-10,13,16,19,22-23,27,30-31,34-36,38-41H2,1-2H3,(H2,49,50,51)/b7-5-,8-6-,12-11-,15-14-,18-17-,21-20-,26-24-,29-25-,32-28-,37-33+/t42?,43-/m1/s1
• InChIKey: HOTBEXGYXQNDRR-STWUFRQGSA-N
• XLogP: 11.15
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 34
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.01
LogP ≤ 5	11.15
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-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The IUPAC name of [(2R)-1-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (CID 156969486) is [(2R)-1-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate.

What is the SMILES notation for [(2R)-1-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The canonical SMILES for [(2R)-1-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C=C\C(O)C/C=C\C/C=C\CC)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The InChIKey is HOTBEXGYXQNDRR-STWUFRQGSA-N. The full InChI is InChI=1S/C45H69O9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-27-31-35-39-45(48)54-43(41-53-55(49,50)51)40-52-44(47)38-34-30-26-24-23-25-29-33-37-42(46)36-32-28-10-8-6-4-2/h5-8,11-12,14-15,17-18,20-21,24-26,28-29,32-33,37,42-43,46H,3-4,9-10,13,16,19,22-23,27,30-31,34-36,38-41H2,1-2H3,(H2,49,50,51)/b7-5-,8-6-,12-11-,15-14-,18-17-,21-20-,26-24-,29-25-,32-28-,37-33+/t42?,43-/m1/s1.

What are the key properties of [(2R)-1-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

[(2R)-1-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate has a molecular weight of 785.01 g/mol, XLogP of 11.15, 34 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate is sourced from PubChem (CID 156969486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).