[(2R)-3-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C48H82NO8P — CID 156997400

About [(2R)-3-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156997400) has the molecular formula C48H82NO8P and a molecular weight of 832.16 g/mol. Its IUPAC name is [(2R)-3-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156997400
• Molecular Formula: C48H82NO8P
• Molecular Weight: 832.16 g/mol
• Exact Mass: 831.58
• IUPAC Name: [(2R)-3-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\CC(O)/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)O/C=C/CCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C48H82NO8P/c1-6-8-10-11-12-13-14-15-16-17-21-24-27-30-33-37-42-54-47(45-57-58(52,53)56-43-41-49(3,4)5)44-55-48(51)40-36-32-29-26-23-20-18-19-22-25-28-31-35-39-46(50)38-34-9-7-2/h9,15-16,19-20,22-23,28-29,31-32,34-35,37,39,42,46-47,50H,6-8,10-14,17-18,21,24-27,30,33,36,38,40-41,43-45H2,1-5H3/b16-15-,22-19-,23-20-,31-28+,32-29-,34-9-,39-35+,42-37+/t46?,47-/m1/s1
• InChIKey: IZGJOQFJAHWSAT-SBTKBPDESA-N
• XLogP: 11.73
• TPSA: 114.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 39
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.16
LogP ≤ 5	11.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156997400) is [(2R)-3-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-3-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-3-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\CC(O)/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)O/C=C/CCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [(2R)-3-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is IZGJOQFJAHWSAT-SBTKBPDESA-N. The full InChI is InChI=1S/C48H82NO8P/c1-6-8-10-11-12-13-14-15-16-17-21-24-27-30-33-37-42-54-47(45-57-58(52,53)56-43-41-49(3,4)5)44-55-48(51)40-36-32-29-26-23-20-18-19-22-25-28-31-35-39-46(50)38-34-9-7-2/h9,15-16,19-20,22-23,28-29,31-32,34-35,37,39,42,46-47,50H,6-8,10-14,17-18,21,24-27,30,33,36,38,40-41,43-45H2,1-5H3/b16-15-,22-19-,23-20-,31-28+,32-29-,34-9-,39-35+,42-37+/t46?,47-/m1/s1.

What are the key properties of [(2R)-3-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-3-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 832.16 g/mol, XLogP of 11.73, 39 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxy-2-[(1E,9Z)-octadeca-1,9-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156997400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).