[(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C43H76NO8P — CID 52923281

About [(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 52923281) has the molecular formula C43H76NO8P and a molecular weight of 766.05 g/mol. Its IUPAC name is [(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 52923281
• Molecular Formula: C43H76NO8P
• Molecular Weight: 766.05 g/mol
• Exact Mass: 765.53
• IUPAC Name: [(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCC
• InChI: InChI=1S/C43H76NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3,4)5)52-43(46)36-34-32-30-28-25-19-17-15-13-11-9-7-2/h14-17,20-21,23-24,27,29,41H,6-13,18-19,22,25-26,28,30-40H2,1-5H3/b16-14-,17-15-,21-20-,24-23-,29-27-/t41-/m1/s1
• InChIKey: LFYWUMILMXPKJW-PMMTZISXSA-N
• XLogP: 10.66
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 36
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.05
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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)-icosa-5,8,11,14-tetraenoyl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 52923281) is [(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

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

The canonical SMILES for [(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCC.

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

The InChIKey is LFYWUMILMXPKJW-PMMTZISXSA-N. The full InChI is InChI=1S/C43H76NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3,4)5)52-43(46)36-34-32-30-28-25-19-17-15-13-11-9-7-2/h14-17,20-21,23-24,27,29,41H,6-13,18-19,22,25-26,28,30-40H2,1-5H3/b16-14-,17-15-,21-20-,24-23-,29-27-/t41-/m1/s1.

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

[(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 766.05 g/mol, XLogP of 10.66, 36 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 52923281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).