2-[hydroxy-[(2R)-2-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxy-3-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium

C48H83NO8P+ — CID 156997399

About 2-[hydroxy-[(2R)-2-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxy-3-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-2-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxy-3-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 156997399) has the molecular formula C48H83NO8P+ and a molecular weight of 833.17 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-2-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxy-3-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2R)-2-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxy-3-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156997399
• Molecular Formula: C48H83NO8P+
• Molecular Weight: 833.17 g/mol
• Exact Mass: 832.59
• IUPAC Name: 2-[hydroxy-[(2R)-2-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxy-3-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\CC(O)/C=C/C=C/C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](CO/C=C/CCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C48H82NO8P/c1-6-8-10-11-12-13-14-15-16-17-21-24-27-30-33-37-42-54-44-47(45-56-58(52,53)55-43-41-49(3,4)5)57-48(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/p+1/b16-15-,22-19-,23-20-,31-28+,32-29-,34-9-,39-35+,42-37+/t46?,47-/m1/s1
• InChIKey: XOKVIPWLRXYYHY-SBTKBPDESA-O
• XLogP: 12.36
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 39
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.17
LogP ≤ 5	12.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 2-[hydroxy-[(2R)-2-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxy-3-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2R)-2-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxy-3-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium (CID 156997399) is 2-[hydroxy-[(2R)-2-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxy-3-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2R)-2-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxy-3-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2R)-2-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxy-3-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium is CC/C=C\CC(O)/C=C/C=C/C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](CO/C=C/CCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[hydroxy-[(2R)-2-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxy-3-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is XOKVIPWLRXYYHY-SBTKBPDESA-O. The full InChI is InChI=1S/C48H82NO8P/c1-6-8-10-11-12-13-14-15-16-17-21-24-27-30-33-37-42-54-44-47(45-56-58(52,53)55-43-41-49(3,4)5)57-48(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/p+1/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 2-[hydroxy-[(2R)-2-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxy-3-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2R)-2-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxy-3-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 833.17 g/mol, XLogP of 12.36, 39 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(2R)-2-[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxy-3-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156997399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).