[(2R)-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

C45H69O9P — CID 156969467

About [(2R)-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

[(2R)-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (PubChem CID 156969467) has the molecular formula C45H69O9P and a molecular weight of 785.01 g/mol. Its IUPAC name is [(2R)-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate.

Molecular Properties

• Compound Name: [(2R)-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
• PubChem CID: 156969467
• Molecular Formula: C45H69O9P
• Molecular Weight: 785.01 g/mol
• Exact Mass: 784.47
• IUPAC Name: [(2R)-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] (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)OC[C@H](COP(=O)(O)O)OC(=O)CCCC(=O)/C=C/C=C\C/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C45H69O9P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-38-44(47)52-40-43(41-53-55(49,50)51)54-45(48)39-35-37-42(46)36-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11-14,17-18,20-21,23-26,29,31,33,36,43H,3-4,6,8-10,15-16,19,22,27-28,30,32,34-35,37-41H2,1-2H3,(H2,49,50,51)/b7-5-,13-11-,14-12-,18-17-,21-20-,25-23-,26-24-,31-29-,36-33+/t43-/m1/s1
• InChIKey: SZLWIPHYERZBFG-VPYPTWGGSA-N
• XLogP: 11.58
• TPSA: 136.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 35
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.01
LogP ≤ 5	11.58
H-Bond Donors ≤ 5	2
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': 'Michael_acceptor_1', '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)-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The IUPAC name of [(2R)-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (CID 156969467) is [(2R)-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate.

What is the SMILES notation for [(2R)-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The canonical SMILES for [(2R)-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] (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)OC[C@H](COP(=O)(O)O)OC(=O)CCCC(=O)/C=C/C=C\C/C=C\C/C=C\CCCCC.

What is the InChIKey of [(2R)-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The InChIKey is SZLWIPHYERZBFG-VPYPTWGGSA-N. The full InChI is InChI=1S/C45H69O9P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-38-44(47)52-40-43(41-53-55(49,50)51)54-45(48)39-35-37-42(46)36-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11-14,17-18,20-21,23-26,29,31,33,36,43H,3-4,6,8-10,15-16,19,22,27-28,30,32,34-35,37-41H2,1-2H3,(H2,49,50,51)/b7-5-,13-11-,14-12-,18-17-,21-20-,25-23-,26-24-,31-29-,36-33+/t43-/m1/s1.

What are the key properties of [(2R)-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

[(2R)-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate has a molecular weight of 785.01 g/mol, XLogP of 11.58, 35 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate is sourced from PubChem (CID 156969467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).