[(2R)-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C54H88NO8P — CID 134718515

About [(2R)-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134718515) has the molecular formula C54H88NO8P and a molecular weight of 910.27 g/mol. Its IUPAC name is [(2R)-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134718515
• Molecular Formula: C54H88NO8P
• Molecular Weight: 910.27 g/mol
• Exact Mass: 909.62
• IUPAC Name: [(2R)-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCCCCC
• InChI: InChI=1S/C54H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-43-45-47-54(57)63-52(51-62-64(58,59)61-49-48-55(3,4)5)50-60-53(56)46-44-42-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21-24,27-30,33-36,39-42,52H,6-8,10,12-14,16,18-20,25-26,31-32,37-38,43-51H2,1-5H3/b11-9+,17-15+,23-21+,24-22+,29-27+,30-28+,35-33+,36-34+,41-39+,42-40+/t52-/m1/s1
• InChIKey: AKQRXJMXKAOZEC-XBWJNESYSA-N
• XLogP: 13.83
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 42
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.27
LogP ≤ 5	13.83
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-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134718515) is [(2R)-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCCCCC.

What is the InChIKey of [(2R)-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is AKQRXJMXKAOZEC-XBWJNESYSA-N. The full InChI is InChI=1S/C54H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-43-45-47-54(57)63-52(51-62-64(58,59)61-49-48-55(3,4)5)50-60-53(56)46-44-42-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21-24,27-30,33-36,39-42,52H,6-8,10,12-14,16,18-20,25-26,31-32,37-38,43-51H2,1-5H3/b11-9+,17-15+,23-21+,24-22+,29-27+,30-28+,35-33+,36-34+,41-39+,42-40+/t52-/m1/s1.

What are the key properties of [(2R)-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 910.27 g/mol, XLogP of 13.83, 42 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134718515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).