[(2R)-2-[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C46H84NO8P — CID 156996834

About [(2R)-2-[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156996834) has the molecular formula C46H84NO8P and a molecular weight of 810.15 g/mol. Its IUPAC name is [(2R)-2-[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-2-[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156996834
• Molecular Formula: C46H84NO8P
• Molecular Weight: 810.15 g/mol
• Exact Mass: 809.59
• IUPAC Name: [(2R)-2-[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCCCCCCCCCC/C=C/OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCC[C@H](C)O
• InChI: InChI=1S/C46H84NO8P/c1-6-7-8-9-10-11-12-13-14-18-21-24-27-30-33-36-40-52-42-45(43-54-56(50,51)53-41-39-47(3,4)5)55-46(49)38-35-32-29-26-23-20-17-15-16-19-22-25-28-31-34-37-44(2)48/h16-17,19-20,25-26,28-29,36,40,44-45,48H,6-15,18,21-24,27,30-35,37-39,41-43H2,1-5H3/b19-16-,20-17-,28-25-,29-26-,40-36+/t44-,45+/m0/s1
• InChIKey: RJYSMCMDUCJQSF-WINPINQZSA-N
• XLogP: 11.62
• TPSA: 114.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 40
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.15
LogP ≤ 5	11.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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)-2-[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-2-[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156996834) is [(2R)-2-[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-2-[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-2-[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCC/C=C/OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCC[C@H](C)O.

What is the InChIKey of [(2R)-2-[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is RJYSMCMDUCJQSF-WINPINQZSA-N. The full InChI is InChI=1S/C46H84NO8P/c1-6-7-8-9-10-11-12-13-14-18-21-24-27-30-33-36-40-52-42-45(43-54-56(50,51)53-41-39-47(3,4)5)55-46(49)38-35-32-29-26-23-20-17-15-16-19-22-25-28-31-34-37-44(2)48/h16-17,19-20,25-26,28-29,36,40,44-45,48H,6-15,18,21-24,27,30-35,37-39,41-43H2,1-5H3/b19-16-,20-17-,28-25-,29-26-,40-36+/t44-,45+/m0/s1.

What are the key properties of [(2R)-2-[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-2-[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 810.15 g/mol, XLogP of 11.62, 40 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156996834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).