[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate

C46H79O11P — CID 156972968

About [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate (PubChem CID 156972968) has the molecular formula C46H79O11P and a molecular weight of 839.10 g/mol. Its IUPAC name is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate
• PubChem CID: 156972968
• Molecular Formula: C46H79O11P
• Molecular Weight: 839.10 g/mol
• Exact Mass: 838.54
• IUPAC Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate
• SMILES: CCCCC/C=C\C=C/[C@@H](O)C/C=C\C/C=C/CCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C46H79O11P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-24-29-33-37-46(51)57-44(41-56-58(52,53)55-39-43(49)38-47)40-54-45(50)36-32-28-25-21-23-27-31-35-42(48)34-30-26-22-10-8-6-4-2/h11-12,14-15,21-22,25-27,30-31,34,42-44,47-49H,3-10,13,16-20,23-24,28-29,32-33,35-41H2,1-2H3,(H,52,53)/b12-11-,15-14-,25-21+,26-22-,31-27-,34-30-/t42-,43+,44-/m1/s1
• InChIKey: QCNWCRUALXLMMA-WSAFGQBVSA-N
• XLogP: 10.64
• TPSA: 169.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 40
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.10
LogP ≤ 5	10.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate?

The IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate (CID 156972968) is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate.

What is the SMILES notation for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate?

The canonical SMILES for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate is CCCCC/C=C\C=C/[C@@H](O)C/C=C\C/C=C/CCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate?

The InChIKey is QCNWCRUALXLMMA-WSAFGQBVSA-N. The full InChI is InChI=1S/C46H79O11P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-24-29-33-37-46(51)57-44(41-56-58(52,53)55-39-43(49)38-47)40-54-45(50)36-32-28-25-21-23-27-31-35-42(48)34-30-26-22-10-8-6-4-2/h11-12,14-15,21-22,25-27,30-31,34,42-44,47-49H,3-10,13,16-20,23-24,28-29,32-33,35-41H2,1-2H3,(H,52,53)/b12-11-,15-14-,25-21+,26-22-,31-27-,34-30-/t42-,43+,44-/m1/s1.

What are the key properties of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate?

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate has a molecular weight of 839.10 g/mol, XLogP of 10.64, 40 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate is sourced from PubChem (CID 156972968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).