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

C52H98NO9P — CID 156995146

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

[(2R)-3-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156995146) has the molecular formula C52H98NO9P and a molecular weight of 912.33 g/mol. Its IUPAC name is [(2R)-3-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156995146
• Molecular Formula: C52H98NO9P
• Molecular Weight: 912.33 g/mol
• Exact Mass: 911.70
• IUPAC Name: [(2R)-3-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCC/C=C/C/C=C/C=C/C(O)CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C52H98NO9P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-43-52(56)62-50(48-61-63(57,58)60-46-45-53(3,4)5)47-59-51(55)44-40-42-49(54)41-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h28,30,34,36,38,41,49-50,54H,6-27,29,31-33,35,37,39-40,42-48H2,1-5H3/b30-28+,36-34+,41-38+/t49?,50-/m1/s1
• InChIKey: HZRRLERXFQCOEN-DBQPIOAQSA-N
• XLogP: 13.59
• TPSA: 131.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 47
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.33
LogP ≤ 5	13.59
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)-3-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156995146) is [(2R)-3-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

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

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

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

The InChIKey is HZRRLERXFQCOEN-DBQPIOAQSA-N. The full InChI is InChI=1S/C52H98NO9P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-43-52(56)62-50(48-61-63(57,58)60-46-45-53(3,4)5)47-59-51(55)44-40-42-49(54)41-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h28,30,34,36,38,41,49-50,54H,6-27,29,31-33,35,37,39-40,42-48H2,1-5H3/b30-28+,36-34+,41-38+/t49?,50-/m1/s1.

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

[(2R)-3-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 912.33 g/mol, XLogP of 13.59, 47 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156995146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).