[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C50H92NO9P — CID 156993690

About [(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156993690) has the molecular formula C50H92NO9P and a molecular weight of 882.26 g/mol. Its IUPAC name is [(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156993690
• Molecular Formula: C50H92NO9P
• Molecular Weight: 882.26 g/mol
• Exact Mass: 881.65
• IUPAC Name: [(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(O)/C=C/C=C/C/C=C/CCCCCCCC
• InChI: InChI=1S/C50H92NO9P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-41-49(53)57-45-48(46-59-61(55,56)58-44-43-51(3,4)5)60-50(54)42-38-40-47(52)39-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h20-21,26,28,32,34,36,39,47-48,52H,6-19,22-25,27,29-31,33,35,37-38,40-46H2,1-5H3/b21-20-,28-26+,34-32+,39-36+/t47?,48-/m1/s1
• InChIKey: ZDRTWTCJVGSYFY-YTBIWXRHSA-N
• XLogP: 12.59
• TPSA: 131.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 44
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.26
LogP ≤ 5	12.59
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-[(Z)-docos-13-enoyl]oxy-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156993690) is [(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(O)/C=C/C=C/C/C=C/CCCCCCCC.

What is the InChIKey of [(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is ZDRTWTCJVGSYFY-YTBIWXRHSA-N. The full InChI is InChI=1S/C50H92NO9P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-41-49(53)57-45-48(46-59-61(55,56)58-44-43-51(3,4)5)60-50(54)42-38-40-47(52)39-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h20-21,26,28,32,34,36,39,47-48,52H,6-19,22-25,27,29-31,33,35,37-38,40-46H2,1-5H3/b21-20-,28-26+,34-32+,39-36+/t47?,48-/m1/s1.

What are the key properties of [(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 882.26 g/mol, XLogP of 12.59, 44 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156993690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).