[(2R)-3-henicosanoyloxy-2-[(E)-octadec-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C47H92NO8P — CID 134732825

About [(2R)-3-henicosanoyloxy-2-[(E)-octadec-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-henicosanoyloxy-2-[(E)-octadec-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134732825) has the molecular formula C47H92NO8P and a molecular weight of 830.23 g/mol. Its IUPAC name is [(2R)-3-henicosanoyloxy-2-[(E)-octadec-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-henicosanoyloxy-2-[(E)-octadec-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134732825
• Molecular Formula: C47H92NO8P
• Molecular Weight: 830.23 g/mol
• Exact Mass: 829.66
• IUPAC Name: [(2R)-3-henicosanoyloxy-2-[(E)-octadec-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCC/C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C47H92NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-26-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48(3,4)5)56-47(50)40-38-36-34-32-30-28-25-21-19-17-15-13-11-9-7-2/h13,15,45H,6-12,14,16-44H2,1-5H3/b15-13+/t45-/m1/s1
• InChIKey: GLPNWXOBWFBKHU-JWLWUNHZSA-N
• XLogP: 13.12
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 44
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.23
LogP ≤ 5	13.12
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-henicosanoyloxy-2-[(E)-octadec-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-henicosanoyloxy-2-[(E)-octadec-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134732825) is [(2R)-3-henicosanoyloxy-2-[(E)-octadec-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-3-henicosanoyloxy-2-[(E)-octadec-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-3-henicosanoyloxy-2-[(E)-octadec-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCC/C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [(2R)-3-henicosanoyloxy-2-[(E)-octadec-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is GLPNWXOBWFBKHU-JWLWUNHZSA-N. The full InChI is InChI=1S/C47H92NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-26-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48(3,4)5)56-47(50)40-38-36-34-32-30-28-25-21-19-17-15-13-11-9-7-2/h13,15,45H,6-12,14,16-44H2,1-5H3/b15-13+/t45-/m1/s1.

What are the key properties of [(2R)-3-henicosanoyloxy-2-[(E)-octadec-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-3-henicosanoyloxy-2-[(E)-octadec-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 830.23 g/mol, XLogP of 13.12, 44 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-henicosanoyloxy-2-[(E)-octadec-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134732825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).