[(2R)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

C45H75O8P — CID 52929209

About [(2R)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

[(2R)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate (PubChem CID 52929209) has the molecular formula C45H75O8P and a molecular weight of 775.06 g/mol. Its IUPAC name is [(2R)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
• PubChem CID: 52929209
• Molecular Formula: C45H75O8P
• Molecular Weight: 775.06 g/mol
• Exact Mass: 774.52
• IUPAC Name: [(2R)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] (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)O[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)O
• InChI: InChI=1S/C45H75O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(47)53-43(42-52-54(48,49)50)41-51-44(46)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24-25,27-28,30,43H,3-10,15-16,21,23,26,29,31-42H2,1-2H3,(H2,48,49,50)/b13-11-,14-12-,19-17-,20-18-,24-22-,27-25-,30-28-/t43-/m1/s1
• InChIKey: BZTRTLRALQTFBU-JYTWUVQDSA-N
• XLogP: 12.85
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 37
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.06
LogP ≤ 5	12.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

The IUPAC name of [(2R)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate (CID 52929209) is [(2R)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate.

What is the SMILES notation for [(2R)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

The canonical SMILES for [(2R)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] (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)O[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

The InChIKey is BZTRTLRALQTFBU-JYTWUVQDSA-N. The full InChI is InChI=1S/C45H75O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(47)53-43(42-52-54(48,49)50)41-51-44(46)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24-25,27-28,30,43H,3-10,15-16,21,23,26,29,31-42H2,1-2H3,(H2,48,49,50)/b13-11-,14-12-,19-17-,20-18-,24-22-,27-25-,30-28-/t43-/m1/s1.

What are the key properties of [(2R)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

[(2R)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate has a molecular weight of 775.06 g/mol, XLogP of 12.85, 37 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate is sourced from PubChem (CID 52929209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).