[(2R)-3-henicosanoyloxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C44H86NO8P — CID 52923391

About [(2R)-3-henicosanoyloxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-henicosanoyloxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 52923391) has the molecular formula C44H86NO8P and a molecular weight of 788.14 g/mol. Its IUPAC name is [(2R)-3-henicosanoyloxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-henicosanoyloxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 52923391
• Molecular Formula: C44H86NO8P
• Molecular Weight: 788.14 g/mol
• Exact Mass: 787.61
• IUPAC Name: [(2R)-3-henicosanoyloxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-26-19-17-15-13-11-9-7-2/h15,17,42H,6-14,16,18-41H2,1-5H3/b17-15-/t42-/m1/s1
• InChIKey: YCMDMOVYTPJUDN-GCRXRFCISA-N
• XLogP: 11.95
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 41
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.14
LogP ≤ 5	11.95
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-[(Z)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-henicosanoyloxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 52923391) is [(2R)-3-henicosanoyloxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-3-henicosanoyloxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-3-henicosanoyloxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [(2R)-3-henicosanoyloxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is YCMDMOVYTPJUDN-GCRXRFCISA-N. The full InChI is InChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-26-19-17-15-13-11-9-7-2/h15,17,42H,6-14,16,18-41H2,1-5H3/b17-15-/t42-/m1/s1.

What are the key properties of [(2R)-3-henicosanoyloxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-3-henicosanoyloxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 788.14 g/mol, XLogP of 11.95, 41 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-henicosanoyloxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 52923391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).