[(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate

C41H65O9P — CID 156967516

About [(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate

[(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate (PubChem CID 156967516) has the molecular formula C41H65O9P and a molecular weight of 732.94 g/mol. Its IUPAC name is [(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate.

Molecular Properties

• Compound Name: [(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate
• PubChem CID: 156967516
• Molecular Formula: C41H65O9P
• Molecular Weight: 732.94 g/mol
• Exact Mass: 732.44
• IUPAC Name: [(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C41H65O9P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-34-41(44)50-39(37-49-51(45,46)47)36-48-40(43)35-31-33-38(42)32-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-22,24-25,27,29,32,38-39,42H,3-5,7,9-10,15-16,20,23,26,28,30-31,33-37H2,1-2H3,(H2,45,46,47)/b8-6-,13-11-,14-12-,18-17-,21-19-,24-22-,27-25-,32-29+/t38?,39-/m1/s1
• InChIKey: HBYXDUVXAWBQJX-TZBKKJPGSA-N
• XLogP: 10.03
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 32
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.94
LogP ≤ 5	10.03
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)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate?

The IUPAC name of [(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate (CID 156967516) is [(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate.

What is the SMILES notation for [(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate?

The canonical SMILES for [(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC.

What is the InChIKey of [(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate?

The InChIKey is HBYXDUVXAWBQJX-TZBKKJPGSA-N. The full InChI is InChI=1S/C41H65O9P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-34-41(44)50-39(37-49-51(45,46)47)36-48-40(43)35-31-33-38(42)32-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-22,24-25,27,29,32,38-39,42H,3-5,7,9-10,15-16,20,23,26,28,30-31,33-37H2,1-2H3,(H2,45,46,47)/b8-6-,13-11-,14-12-,18-17-,21-19-,24-22-,27-25-,32-29+/t38?,39-/m1/s1.

What are the key properties of [(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate?

[(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate has a molecular weight of 732.94 g/mol, XLogP of 10.03, 32 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate is sourced from PubChem (CID 156967516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).