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

C52H95NO11P+ — CID 156995091

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

2-[hydroxy-[(2R)-2-tetracosanoyloxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 156995091) has the molecular formula C52H95NO11P+ and a molecular weight of 941.30 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-2-tetracosanoyloxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2R)-2-tetracosanoyloxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156995091
• Molecular Formula: C52H95NO11P+
• Molecular Weight: 941.30 g/mol
• Exact Mass: 940.66
• IUPAC Name: 2-[hydroxy-[(2R)-2-tetracosanoyloxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,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)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C52H94NO11P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31-35-41-52(58)64-48(46-63-65(59,60)62-44-43-53(3,4)5)45-61-51(57)42-36-40-50(56)49(55)39-34-30-28-27-29-33-38-47(54)37-32-9-7-2/h9,27-30,32-34,38-39,47-50,54-56H,6-8,10-26,31,35-37,40-46H2,1-5H3/p+1/b29-27+,30-28-,32-9-,38-33+,39-34-/t47-,48-,49+,50+/m1/s1
• InChIKey: KCDKKEFYJYCKDH-HCSSJMPQSA-O
• XLogP: 11.72
• TPSA: 169.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 45
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.30
LogP ≤ 5	11.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 2-[hydroxy-[(2R)-2-tetracosanoyloxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 156995091) is 2-[hydroxy-[(2R)-2-tetracosanoyloxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

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

The canonical SMILES for 2-[hydroxy-[(2R)-2-tetracosanoyloxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,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)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC.

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

The InChIKey is KCDKKEFYJYCKDH-HCSSJMPQSA-O. The full InChI is InChI=1S/C52H94NO11P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31-35-41-52(58)64-48(46-63-65(59,60)62-44-43-53(3,4)5)45-61-51(57)42-36-40-50(56)49(55)39-34-30-28-27-29-33-38-47(54)37-32-9-7-2/h9,27-30,32-34,38-39,47-50,54-56H,6-8,10-26,31,35-37,40-46H2,1-5H3/p+1/b29-27+,30-28-,32-9-,38-33+,39-34-/t47-,48-,49+,50+/m1/s1.

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

2-[hydroxy-[(2R)-2-tetracosanoyloxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 941.30 g/mol, XLogP of 11.72, 45 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(2R)-2-tetracosanoyloxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156995091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).