[(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate

C37H63O9P — CID 156966372

About [(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate

[(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate (PubChem CID 156966372) has the molecular formula C37H63O9P and a molecular weight of 682.88 g/mol. Its IUPAC name is [(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate.

Molecular Properties

• Compound Name: [(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate
• PubChem CID: 156966372
• Molecular Formula: C37H63O9P
• Molecular Weight: 682.88 g/mol
• Exact Mass: 682.42
• IUPAC Name: [(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (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)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C37H63O9P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-28-34(38)29-27-31-37(40)46-35(33-45-47(41,42)43)32-44-36(39)30-26-24-22-20-17-14-12-10-8-6-4-2/h5,7,11,13,16,18,21,23,25,28,34-35,38H,3-4,6,8-10,12,14-15,17,19-20,22,24,26-27,29-33H2,1-2H3,(H2,41,42,43)/b7-5-,13-11-,18-16-,23-21-,28-25+/t34?,35-/m1/s1
• InChIKey: LUTRSFOLTBYCKL-GBOMVLJVSA-N
• XLogP: 9.14
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 31
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.88
LogP ≤ 5	9.14
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)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate?

The IUPAC name of [(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate (CID 156966372) is [(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate.

What is the SMILES notation for [(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate?

The canonical SMILES for [(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (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)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate?

The InChIKey is LUTRSFOLTBYCKL-GBOMVLJVSA-N. The full InChI is InChI=1S/C37H63O9P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-28-34(38)29-27-31-37(40)46-35(33-45-47(41,42)43)32-44-36(39)30-26-24-22-20-17-14-12-10-8-6-4-2/h5,7,11,13,16,18,21,23,25,28,34-35,38H,3-4,6,8-10,12,14-15,17,19-20,22,24,26-27,29-33H2,1-2H3,(H2,41,42,43)/b7-5-,13-11-,18-16-,23-21-,28-25+/t34?,35-/m1/s1.

What are the key properties of [(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate?

[(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate has a molecular weight of 682.88 g/mol, XLogP of 9.14, 31 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate is sourced from PubChem (CID 156966372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).