[(2R)-2-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxy-3-phosphonooxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate

C42H71O9P — CID 156967887

About [(2R)-2-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxy-3-phosphonooxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate

[(2R)-2-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxy-3-phosphonooxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate (PubChem CID 156967887) has the molecular formula C42H71O9P and a molecular weight of 751.00 g/mol. Its IUPAC name is [(2R)-2-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxy-3-phosphonooxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-2-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxy-3-phosphonooxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate
• PubChem CID: 156967887
• Molecular Formula: C42H71O9P
• Molecular Weight: 751.00 g/mol
• Exact Mass: 750.48
• IUPAC Name: [(2R)-2-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxy-3-phosphonooxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C/C=C\C(O)C/C=C\C/C=C\CCCCC)COP(=O)(O)O
• InChI: InChI=1S/C42H71O9P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-27-32-36-42(45)51-40(38-50-52(46,47)48)37-49-41(44)35-31-28-24-26-30-34-39(43)33-29-25-22-20-12-10-8-6-4-2/h11-13,15-16,20,24-26,29-30,34,39-40,43H,3-10,14,17-19,21-23,27-28,31-33,35-38H2,1-2H3,(H2,46,47,48)/b13-11-,16-15-,20-12-,26-24+,29-25-,34-30-/t39?,40-/m1/s1
• InChIKey: DUGNUYJKTPNRCG-NKENOZBGSA-N
• XLogP: 10.87
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 35
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.00
LogP ≤ 5	10.87
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-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxy-3-phosphonooxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate?

The IUPAC name of [(2R)-2-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxy-3-phosphonooxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate (CID 156967887) is [(2R)-2-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxy-3-phosphonooxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate.

What is the SMILES notation for [(2R)-2-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxy-3-phosphonooxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate?

The canonical SMILES for [(2R)-2-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxy-3-phosphonooxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate is CCCCC/C=C\C/C=C\CCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C/C=C\C(O)C/C=C\C/C=C\CCCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-2-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxy-3-phosphonooxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate?

The InChIKey is DUGNUYJKTPNRCG-NKENOZBGSA-N. The full InChI is InChI=1S/C42H71O9P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-27-32-36-42(45)51-40(38-50-52(46,47)48)37-49-41(44)35-31-28-24-26-30-34-39(43)33-29-25-22-20-12-10-8-6-4-2/h11-13,15-16,20,24-26,29-30,34,39-40,43H,3-10,14,17-19,21-23,27-28,31-33,35-38H2,1-2H3,(H2,46,47,48)/b13-11-,16-15-,20-12-,26-24+,29-25-,34-30-/t39?,40-/m1/s1.

What are the key properties of [(2R)-2-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxy-3-phosphonooxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate?

[(2R)-2-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxy-3-phosphonooxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate has a molecular weight of 751.00 g/mol, XLogP of 10.87, 35 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxy-3-phosphonooxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate is sourced from PubChem (CID 156967887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).