[(2R)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C56H98NO8P — CID 134727879

About [(2R)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134727879) has the molecular formula C56H98NO8P and a molecular weight of 944.37 g/mol. Its IUPAC name is [(2R)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134727879
• Molecular Formula: C56H98NO8P
• Molecular Weight: 944.37 g/mol
• Exact Mass: 943.70
• IUPAC Name: [(2R)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C/CC/C=C/CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C56H98NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-31-33-35-37-39-41-43-45-47-49-56(59)65-54(53-64-66(60,61)63-51-50-57(3,4)5)52-62-55(58)48-46-44-42-40-38-36-34-32-30-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,30,32-33,35-36,38,41,43,54H,6-8,10,12-14,16,18-20,22,24-29,31,34,37,39-40,42,44-53H2,1-5H3/b11-9+,17-15+,23-21+,32-30+,35-33+,38-36+,43-41+/t54-/m1/s1
• InChIKey: DSNHRMXCMDOKQL-VGFBSROSSA-N
• XLogP: 15.29
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 47
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	944.37
LogP ≤ 5	15.29
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-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134727879) is [(2R)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C/CC/C=C/CCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is DSNHRMXCMDOKQL-VGFBSROSSA-N. The full InChI is InChI=1S/C56H98NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-31-33-35-37-39-41-43-45-47-49-56(59)65-54(53-64-66(60,61)63-51-50-57(3,4)5)52-62-55(58)48-46-44-42-40-38-36-34-32-30-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,30,32-33,35-36,38,41,43,54H,6-8,10,12-14,16,18-20,22,24-29,31,34,37,39-40,42,44-53H2,1-5H3/b11-9+,17-15+,23-21+,32-30+,35-33+,38-36+,43-41+/t54-/m1/s1.

What are the key properties of [(2R)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 944.37 g/mol, XLogP of 15.29, 47 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134727879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).