[(2R)-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-2-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C46H86NO9P — CID 156991810

About [(2R)-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-2-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-2-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156991810) has the molecular formula C46H86NO9P and a molecular weight of 828.17 g/mol. Its IUPAC name is [(2R)-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-2-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-2-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156991810
• Molecular Formula: C46H86NO9P
• Molecular Weight: 828.17 g/mol
• Exact Mass: 827.60
• IUPAC Name: [(2R)-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-2-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C/CC(O)/C=C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C46H86NO9P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-23-27-30-34-38-46(50)56-44(42-55-57(51,52)54-40-39-47(3,4)5)41-53-45(49)37-33-29-26-24-21-22-25-28-32-36-43(48)35-31-9-7-2/h9,25,28,31-32,36,43-44,48H,6-8,10-24,26-27,29-30,33-35,37-42H2,1-5H3/b28-25+,31-9+,36-32+/t43?,44-/m1/s1
• InChIKey: NZXTYONWWCMEID-NTXJUNCMSA-N
• XLogP: 11.25
• TPSA: 131.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 41
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.17
LogP ≤ 5	11.25
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-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-2-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-2-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156991810) is [(2R)-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-2-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-2-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-2-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C/CC(O)/C=C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-2-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is NZXTYONWWCMEID-NTXJUNCMSA-N. The full InChI is InChI=1S/C46H86NO9P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-23-27-30-34-38-46(50)56-44(42-55-57(51,52)54-40-39-47(3,4)5)41-53-45(49)37-33-29-26-24-21-22-25-28-32-36-43(48)35-31-9-7-2/h9,25,28,31-32,36,43-44,48H,6-8,10-24,26-27,29-30,33-35,37-42H2,1-5H3/b28-25+,31-9+,36-32+/t43?,44-/m1/s1.

What are the key properties of [(2R)-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-2-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-2-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 828.17 g/mol, XLogP of 11.25, 41 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-2-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156991810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).