2-[hydroxy-[(2R)-3-[(1E,11Z)-octadeca-1,11-dienoxy]-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C46H81NO10P+ — CID 156997167

About 2-[hydroxy-[(2R)-3-[(1E,11Z)-octadeca-1,11-dienoxy]-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-3-[(1E,11Z)-octadeca-1,11-dienoxy]-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 156997167) has the molecular formula C46H81NO10P+ and a molecular weight of 839.13 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-3-[(1E,11Z)-octadeca-1,11-dienoxy]-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2R)-3-[(1E,11Z)-octadeca-1,11-dienoxy]-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156997167
• Molecular Formula: C46H81NO10P+
• Molecular Weight: 839.13 g/mol
• Exact Mass: 838.56
• IUPAC Name: 2-[hydroxy-[(2R)-3-[(1E,11Z)-octadeca-1,11-dienoxy]-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C[C@H](O)/C=C/C=C/C=C\C=C/[C@@H](O)[C@H](O)CCCC(=O)O[C@H](CO/C=C/CCCCCCCC/C=C\CCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C46H80NO10P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-23-26-30-38-54-40-43(41-56-58(52,53)55-39-37-47(3,4)5)57-46(51)36-31-35-45(50)44(49)34-29-25-22-21-24-28-33-42(48)32-27-9-7-2/h9,13-14,21-22,24-25,27-30,33-34,38,42-45,48-50H,6-8,10-12,15-20,23,26,31-32,35-37,39-41H2,1-5H3/p+1/b14-13-,24-21+,25-22-,27-9-,33-28+,34-29-,38-30+/t42-,43+,44+,45+/m0/s1
• InChIKey: CSHWOIZIVNYKLL-IKZBOGGYSA-O
• XLogP: 9.75
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 38
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.13
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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)-3-[(1E,11Z)-octadeca-1,11-dienoxy]-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2R)-3-[(1E,11Z)-octadeca-1,11-dienoxy]-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 156997167) is 2-[hydroxy-[(2R)-3-[(1E,11Z)-octadeca-1,11-dienoxy]-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2R)-3-[(1E,11Z)-octadeca-1,11-dienoxy]-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2R)-3-[(1E,11Z)-octadeca-1,11-dienoxy]-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CC/C=C\C[C@H](O)/C=C/C=C/C=C\C=C/[C@@H](O)[C@H](O)CCCC(=O)O[C@H](CO/C=C/CCCCCCCC/C=C\CCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[hydroxy-[(2R)-3-[(1E,11Z)-octadeca-1,11-dienoxy]-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is CSHWOIZIVNYKLL-IKZBOGGYSA-O. The full InChI is InChI=1S/C46H80NO10P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-23-26-30-38-54-40-43(41-56-58(52,53)55-39-37-47(3,4)5)57-46(51)36-31-35-45(50)44(49)34-29-25-22-21-24-28-33-42(48)32-27-9-7-2/h9,13-14,21-22,24-25,27-30,33-34,38,42-45,48-50H,6-8,10-12,15-20,23,26,31-32,35-37,39-41H2,1-5H3/p+1/b14-13-,24-21+,25-22-,27-9-,33-28+,34-29-,38-30+/t42-,43+,44+,45+/m0/s1.

What are the key properties of 2-[hydroxy-[(2R)-3-[(1E,11Z)-octadeca-1,11-dienoxy]-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2R)-3-[(1E,11Z)-octadeca-1,11-dienoxy]-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 839.13 g/mol, XLogP of 9.75, 38 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(2R)-3-[(1E,11Z)-octadeca-1,11-dienoxy]-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156997167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).