[(2R)-3-[(5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C42H74NO9P — CID 156989180

About [(2R)-3-[(5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-[(5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156989180) has the molecular formula C42H74NO9P and a molecular weight of 768.03 g/mol. Its IUPAC name is [(2R)-3-[(5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-[(5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156989180
• Molecular Formula: C42H74NO9P
• Molecular Weight: 768.03 g/mol
• Exact Mass: 767.51
• IUPAC Name: [(2R)-3-[(5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-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=C\C/C=C\[C@@H](O)CCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C42H74NO9P/c1-6-8-10-11-12-13-16-21-24-27-30-34-42(46)52-40(38-51-53(47,48)50-36-35-43(3,4)5)37-49-41(45)33-29-26-23-20-18-15-14-17-19-22-25-28-32-39(44)31-9-7-2/h11-12,14-15,19-20,22-23,28,32,39-40,44H,6-10,13,16-18,21,24-27,29-31,33-38H2,1-5H3/b12-11-,15-14-,22-19-,23-20-,32-28-/t39-,40+/m0/s1
• InChIKey: BKINDQMSAQOOFN-PDXHONSPSA-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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-[(5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156989180) is [(2R)-3-[(5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-3-[(5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-3-[(5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-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=C\C/C=C\[C@@H](O)CCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [(2R)-3-[(5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is BKINDQMSAQOOFN-PDXHONSPSA-N. The full InChI is InChI=1S/C42H74NO9P/c1-6-8-10-11-12-13-16-21-24-27-30-34-42(46)52-40(38-51-53(47,48)50-36-35-43(3,4)5)37-49-41(45)33-29-26-23-20-18-15-14-17-19-22-25-28-32-39(44)31-9-7-2/h11-12,14-15,19-20,22-23,28,32,39-40,44H,6-10,13,16-18,21,24-27,29-31,33-38H2,1-5H3/b12-11-,15-14-,22-19-,23-20-,32-28-/t39-,40+/m0/s1.

What are the key properties of [(2R)-3-[(5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-3-[(5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-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-[(5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156989180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).