2-[hydroxy-[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C48H83NO11P+ — CID 156992183

About 2-[hydroxy-[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-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-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-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 156992183) has the molecular formula C48H83NO11P+ and a molecular weight of 881.16 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-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-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-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: 156992183
• Molecular Formula: C48H83NO11P+
• Molecular Weight: 881.16 g/mol
• Exact Mass: 880.57
• IUPAC Name: 2-[hydroxy-[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-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)CCCCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C48H82NO11P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-27-31-37-48(54)60-44(42-59-61(55,56)58-40-39-49(3,4)5)41-57-47(53)38-32-36-46(52)45(51)35-30-26-24-23-25-29-34-43(50)33-28-9-7-2/h9,12-13,15-16,23-26,28-30,34-35,43-46,50-52H,6-8,10-11,14,17-22,27,31-33,36-42H2,1-5H3/p+1/b13-12-,16-15-,25-23+,26-24-,28-9-,34-29+,35-30-/t43-,44-,45+,46+/m1/s1
• InChIKey: INVCTTWKWOXFEM-SJRNDHSHSA-O
• XLogP: 9.71
• TPSA: 169.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 39
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.16
LogP ≤ 5	9.71
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-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-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-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 156992183) is 2-[hydroxy-[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-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-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-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-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-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)CCCCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of 2-[hydroxy-[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-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 INVCTTWKWOXFEM-SJRNDHSHSA-O. The full InChI is InChI=1S/C48H82NO11P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-27-31-37-48(54)60-44(42-59-61(55,56)58-40-39-49(3,4)5)41-57-47(53)38-32-36-46(52)45(51)35-30-26-24-23-25-29-34-43(50)33-28-9-7-2/h9,12-13,15-16,23-26,28-30,34-35,43-46,50-52H,6-8,10-11,14,17-22,27,31-33,36-42H2,1-5H3/p+1/b13-12-,16-15-,25-23+,26-24-,28-9-,34-29+,35-30-/t43-,44-,45+,46+/m1/s1.

What are the key properties of 2-[hydroxy-[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-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-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-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 881.16 g/mol, XLogP of 9.71, 39 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-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 156992183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).