[(2R)-2-[(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] henicosanoate

C44H79O9P — CID 156968805

About [(2R)-2-[(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] henicosanoate

[(2R)-2-[(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] henicosanoate (PubChem CID 156968805) has the molecular formula C44H79O9P and a molecular weight of 783.08 g/mol. Its IUPAC name is [(2R)-2-[(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] henicosanoate.

Molecular Properties

• Compound Name: [(2R)-2-[(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] henicosanoate
• PubChem CID: 156968805
• Molecular Formula: C44H79O9P
• Molecular Weight: 783.08 g/mol
• Exact Mass: 782.55
• IUPAC Name: [(2R)-2-[(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] henicosanoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C44H79O9P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-37-43(46)51-39-42(40-52-54(48,49)50)53-44(47)38-34-36-41(45)35-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h12,14,22,24,28,30,32,35,41-42,45H,3-11,13,15-21,23,25-27,29,31,33-34,36-40H2,1-2H3,(H2,48,49,50)/b14-12-,24-22-,30-28-,35-32+/t41-,42+/m0/s1
• InChIKey: DIISNNBDBQXAIX-KZMLIERASA-N
• XLogP: 12.10
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 39
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.08
LogP ≤ 5	12.10
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-[(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] henicosanoate?

The IUPAC name of [(2R)-2-[(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] henicosanoate (CID 156968805) is [(2R)-2-[(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] henicosanoate.

What is the SMILES notation for [(2R)-2-[(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] henicosanoate?

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

What is the InChIKey of [(2R)-2-[(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] henicosanoate?

The InChIKey is DIISNNBDBQXAIX-KZMLIERASA-N. The full InChI is InChI=1S/C44H79O9P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-37-43(46)51-39-42(40-52-54(48,49)50)53-44(47)38-34-36-41(45)35-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h12,14,22,24,28,30,32,35,41-42,45H,3-11,13,15-21,23,25-27,29,31,33-34,36-40H2,1-2H3,(H2,48,49,50)/b14-12-,24-22-,30-28-,35-32+/t41-,42+/m0/s1.

What are the key properties of [(2R)-2-[(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] henicosanoate?

[(2R)-2-[(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] henicosanoate has a molecular weight of 783.08 g/mol, XLogP of 12.10, 39 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] henicosanoate is sourced from PubChem (CID 156968805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).