[(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

C48H82O15P2 — CID 156977244

About [(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

[(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate (PubChem CID 156977244) has the molecular formula C48H82O15P2 and a molecular weight of 961.12 g/mol. Its IUPAC name is [(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
• PubChem CID: 156977244
• Molecular Formula: C48H82O15P2
• Molecular Weight: 961.12 g/mol
• Exact Mass: 960.51
• IUPAC Name: [(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)O)OC(=O)CCCC(O)C(O)C/C=C\C/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C48H82O15P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-37-47(52)59-41-44(42-62-65(57,58)61-40-43(49)39-60-64(54,55)56)63-48(53)38-34-36-46(51)45(50)35-32-30-28-26-24-16-14-12-10-8-6-4-2/h11-14,17-18,20-21,23-26,30,32,43-46,49-51H,3-10,15-16,19,22,27-29,31,33-42H2,1-2H3,(H,57,58)(H2,54,55,56)/b13-11-,14-12-,18-17-,21-20-,25-23-,26-24-,32-30-/t43-,44+,45?,46?/m0/s1
• InChIKey: HXMHHJQJKYTQBJ-FLLARHIGSA-N
• XLogP: 10.28
• TPSA: 235.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 43
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	961.12
LogP ≤ 5	10.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

The IUPAC name of [(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate (CID 156977244) is [(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate.

What is the SMILES notation for [(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

The canonical SMILES for [(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)O)OC(=O)CCCC(O)C(O)C/C=C\C/C=C\C/C=C\CCCCC.

What is the InChIKey of [(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

The InChIKey is HXMHHJQJKYTQBJ-FLLARHIGSA-N. The full InChI is InChI=1S/C48H82O15P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-37-47(52)59-41-44(42-62-65(57,58)61-40-43(49)39-60-64(54,55)56)63-48(53)38-34-36-46(51)45(50)35-32-30-28-26-24-16-14-12-10-8-6-4-2/h11-14,17-18,20-21,23-26,30,32,43-46,49-51H,3-10,15-16,19,22,27-29,31,33-42H2,1-2H3,(H,57,58)(H2,54,55,56)/b13-11-,14-12-,18-17-,21-20-,25-23-,26-24-,32-30-/t43-,44+,45?,46?/m0/s1.

What are the key properties of [(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

[(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate has a molecular weight of 961.12 g/mol, XLogP of 10.28, 43 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate is sourced from PubChem (CID 156977244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).