[(2R)-2-[(E)-hexadec-1-enoxy]-3-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C44H80NO8P — CID 156996636

About [(2R)-2-[(E)-hexadec-1-enoxy]-3-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-[(E)-hexadec-1-enoxy]-3-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156996636) has the molecular formula C44H80NO8P and a molecular weight of 782.10 g/mol. Its IUPAC name is [(2R)-2-[(E)-hexadec-1-enoxy]-3-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-2-[(E)-hexadec-1-enoxy]-3-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156996636
• Molecular Formula: C44H80NO8P
• Molecular Weight: 782.10 g/mol
• Exact Mass: 781.56
• IUPAC Name: [(2R)-2-[(E)-hexadec-1-enoxy]-3-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCCCCCCCC/C=C/O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CC(O)CCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C44H80NO8P/c1-6-8-9-10-11-12-13-14-18-21-24-27-30-33-38-50-43(41-53-54(48,49)52-39-37-45(3,4)5)40-51-44(47)36-32-29-26-23-20-17-15-16-19-22-25-28-31-35-42(46)34-7-2/h15,17,19,22-23,26,28,31,33,38,42-43,46H,6-14,16,18,20-21,24-25,27,29-30,32,34-37,39-41H2,1-5H3/b17-15-,22-19-,26-23-,31-28-,38-33+/t42?,43-/m1/s1
• InChIKey: NAGAQCDMMDANOH-UCZQGUCGSA-N
• XLogP: 10.84
• TPSA: 114.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 38
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.10
LogP ≤ 5	10.84
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-[(E)-hexadec-1-enoxy]-3-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-2-[(E)-hexadec-1-enoxy]-3-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156996636) is [(2R)-2-[(E)-hexadec-1-enoxy]-3-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-2-[(E)-hexadec-1-enoxy]-3-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-2-[(E)-hexadec-1-enoxy]-3-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCC/C=C/O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CC(O)CCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [(2R)-2-[(E)-hexadec-1-enoxy]-3-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is NAGAQCDMMDANOH-UCZQGUCGSA-N. The full InChI is InChI=1S/C44H80NO8P/c1-6-8-9-10-11-12-13-14-18-21-24-27-30-33-38-50-43(41-53-54(48,49)52-39-37-45(3,4)5)40-51-44(47)36-32-29-26-23-20-17-15-16-19-22-25-28-31-35-42(46)34-7-2/h15,17,19,22-23,26,28,31,33,38,42-43,46H,6-14,16,18,20-21,24-25,27,29-30,32,34-37,39-41H2,1-5H3/b17-15-,22-19-,26-23-,31-28-,38-33+/t42?,43-/m1/s1.

What are the key properties of [(2R)-2-[(E)-hexadec-1-enoxy]-3-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-2-[(E)-hexadec-1-enoxy]-3-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 782.10 g/mol, XLogP of 10.84, 38 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(E)-hexadec-1-enoxy]-3-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156996636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).