[(2R)-3-[(5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C42H74NO9P — CID 156989192

About [(2R)-3-[(5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-[(5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156989192) has the molecular formula C42H74NO9P and a molecular weight of 768.03 g/mol. Its IUPAC name is [(2R)-3-[(5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-[(5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156989192
• Molecular Formula: C42H74NO9P
• Molecular Weight: 768.03 g/mol
• Exact Mass: 767.51
• IUPAC Name: [(2R)-3-[(5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C/C/C=C\C[C@H](O)/C=C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C42H74NO9P/c1-6-8-10-12-14-15-16-17-21-26-30-34-42(46)52-40(38-51-53(47,48)50-36-35-43(3,4)5)37-49-41(45)33-29-25-22-18-20-24-28-32-39(44)31-27-23-19-13-11-9-7-2/h12,14,18-19,22-24,27-28,31,39-40,44H,6-11,13,15-17,20-21,25-26,29-30,32-38H2,1-5H3/b14-12-,22-18+,23-19-,28-24-,31-27-/t39-,40-/m1/s1
• InChIKey: RNECKZNMCBVFIG-QJHXNHBWSA-N
• XLogP: 9.24
• TPSA: 131.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 35
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.03
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-[(5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156989192) is [(2R)-3-[(5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-3-[(5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-3-[(5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C/C/C=C\C[C@H](O)/C=C\C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [(2R)-3-[(5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is RNECKZNMCBVFIG-QJHXNHBWSA-N. The full InChI is InChI=1S/C42H74NO9P/c1-6-8-10-12-14-15-16-17-21-26-30-34-42(46)52-40(38-51-53(47,48)50-36-35-43(3,4)5)37-49-41(45)33-29-25-22-18-20-24-28-32-39(44)31-27-23-19-13-11-9-7-2/h12,14,18-19,22-24,27-28,31,39-40,44H,6-11,13,15-17,20-21,25-26,29-30,32-38H2,1-5H3/b14-12-,22-18+,23-19-,28-24-,31-27-/t39-,40-/m1/s1.

What are the key properties of [(2R)-3-[(5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-3-[(5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 768.03 g/mol, XLogP of 9.24, 35 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156989192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).