[(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate

C39H69O9P — CID 156966631

About [(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate

[(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate (PubChem CID 156966631) has the molecular formula C39H69O9P and a molecular weight of 712.95 g/mol. Its IUPAC name is [(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate
• PubChem CID: 156966631
• Molecular Formula: C39H69O9P
• Molecular Weight: 712.95 g/mol
• Exact Mass: 712.47
• IUPAC Name: [(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate
• SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CC(O)CCC)COP(=O)(O)O
• InChI: InChI=1S/C39H69O9P/c1-3-5-6-7-8-9-10-12-17-20-23-26-29-33-39(42)48-37(35-47-49(43,44)45)34-46-38(41)32-28-25-22-19-16-14-11-13-15-18-21-24-27-31-36(40)30-4-2/h11,14-15,18-19,22,24,27,36-37,40H,3-10,12-13,16-17,20-21,23,25-26,28-35H2,1-2H3,(H2,43,44,45)/b14-11-,18-15-,22-19-,27-24-/t36?,37-/m1/s1
• InChIKey: KHDIXILRNLZELN-UCDCGHOBSA-N
• XLogP: 10.15
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 34
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.95
LogP ≤ 5	10.15
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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate (CID 156966631) is [(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate is CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CC(O)CCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate?

The InChIKey is KHDIXILRNLZELN-UCDCGHOBSA-N. The full InChI is InChI=1S/C39H69O9P/c1-3-5-6-7-8-9-10-12-17-20-23-26-29-33-39(42)48-37(35-47-49(43,44)45)34-46-38(41)32-28-25-22-19-16-14-11-13-15-18-21-24-27-31-36(40)30-4-2/h11,14-15,18-19,22,24,27,36-37,40H,3-10,12-13,16-17,20-21,23,25-26,28-35H2,1-2H3,(H2,43,44,45)/b14-11-,18-15-,22-19-,27-24-/t36?,37-/m1/s1.

What are the key properties of [(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate?

[(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate has a molecular weight of 712.95 g/mol, XLogP of 10.15, 34 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 156966631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).