[(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C46H84NO9P — CID 156990579

About [(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156990579) has the molecular formula C46H84NO9P and a molecular weight of 826.15 g/mol. Its IUPAC name is [(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156990579
• Molecular Formula: C46H84NO9P
• Molecular Weight: 826.15 g/mol
• Exact Mass: 825.59
• IUPAC Name: [(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(O)/C=C/C=C/C/C=C/CCCCCCCC
• InChI: InChI=1S/C46H84NO9P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-37-45(49)53-41-44(42-55-57(51,52)54-40-39-47(3,4)5)56-46(50)38-34-36-43(48)35-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h16,18,22,24,28,30,32,35,43-44,48H,6-15,17,19-21,23,25-27,29,31,33-34,36-42H2,1-5H3/b18-16-,24-22+,30-28+,35-32+/t43?,44-/m1/s1
• InChIKey: WBMCZFATZZIOAF-CGPCSCIDSA-N
• XLogP: 11.03
• TPSA: 131.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 40
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.15
LogP ≤ 5	11.03
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)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156990579) is [(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(O)/C=C/C=C/C/C=C/CCCCCCCC.

What is the InChIKey of [(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is WBMCZFATZZIOAF-CGPCSCIDSA-N. The full InChI is InChI=1S/C46H84NO9P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-37-45(49)53-41-44(42-55-57(51,52)54-40-39-47(3,4)5)56-46(50)38-34-36-43(48)35-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h16,18,22,24,28,30,32,35,43-44,48H,6-15,17,19-21,23,25-27,29,31,33-34,36-42H2,1-5H3/b18-16-,24-22+,30-28+,35-32+/t43?,44-/m1/s1.

What are the key properties of [(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 826.15 g/mol, XLogP of 11.03, 40 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156990579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).