[(2S,3R,4E,8E)-3-hydroxy-2-(tricosanoylamino)heptadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate

C45H89N2O6P — CID 134771539

About [(2S,3R,4E,8E)-3-hydroxy-2-(tricosanoylamino)heptadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S,3R,4E,8E)-3-hydroxy-2-(tricosanoylamino)heptadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134771539) has the molecular formula C45H89N2O6P and a molecular weight of 785.19 g/mol. Its IUPAC name is [(2S,3R,4E,8E)-3-hydroxy-2-(tricosanoylamino)heptadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2S,3R,4E,8E)-3-hydroxy-2-(tricosanoylamino)heptadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134771539
• Molecular Formula: C45H89N2O6P
• Molecular Weight: 785.19 g/mol
• Exact Mass: 784.65
• IUPAC Name: [(2S,3R,4E,8E)-3-hydroxy-2-(tricosanoylamino)heptadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C45H89N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-19-17-15-13-11-9-7-2/h28,30,36,38,43-44,48H,6-27,29,31-35,37,39-42H2,1-5H3,(H-,46,49,50,51)/b30-28+,38-36+/t43-,44+/m0/s1
• InChIKey: USYXSCIPPICKGT-UFRAPNJUSA-N
• XLogP: 11.90
• TPSA: 107.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 41
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.19
LogP ≤ 5	11.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 [(2S,3R,4E,8E)-3-hydroxy-2-(tricosanoylamino)heptadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2S,3R,4E,8E)-3-hydroxy-2-(tricosanoylamino)heptadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134771539) is [(2S,3R,4E,8E)-3-hydroxy-2-(tricosanoylamino)heptadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2S,3R,4E,8E)-3-hydroxy-2-(tricosanoylamino)heptadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2S,3R,4E,8E)-3-hydroxy-2-(tricosanoylamino)heptadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S,3R,4E,8E)-3-hydroxy-2-(tricosanoylamino)heptadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is USYXSCIPPICKGT-UFRAPNJUSA-N. The full InChI is InChI=1S/C45H89N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-19-17-15-13-11-9-7-2/h28,30,36,38,43-44,48H,6-27,29,31-35,37,39-42H2,1-5H3,(H-,46,49,50,51)/b30-28+,38-36+/t43-,44+/m0/s1.

What are the key properties of [(2S,3R,4E,8E)-3-hydroxy-2-(tricosanoylamino)heptadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2S,3R,4E,8E)-3-hydroxy-2-(tricosanoylamino)heptadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 785.19 g/mol, XLogP of 11.90, 41 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4E,8E)-3-hydroxy-2-(tricosanoylamino)heptadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134771539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).