[(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C48H82NO11P — CID 156992534

About [(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156992534) has the molecular formula C48H82NO11P and a molecular weight of 880.15 g/mol. Its IUPAC name is [(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156992534
• Molecular Formula: C48H82NO11P
• Molecular Weight: 880.15 g/mol
• Exact Mass: 879.56
• IUPAC Name: [(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC[C@H](O)[C@@H](O)/C=C/C=C/C=C\C=C\[C@@H](O)CCCCC
• InChI: InChI=1S/C48H82NO11P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-27-31-37-47(53)57-41-44(42-59-61(55,56)58-40-39-49(3,4)5)60-48(54)38-32-36-46(52)45(51)35-30-26-24-23-25-29-34-43(50)33-28-9-7-2/h12-13,15-16,18-19,23-26,29-30,34-35,43-46,50-52H,6-11,14,17,20-22,27-28,31-33,36-42H2,1-5H3/b13-12-,16-15-,19-18-,25-23-,26-24+,34-29+,35-30+/t43-,44+,45-,46-/m0/s1
• InChIKey: RUZYZLJIZFKBCD-ZMTQYWLCSA-N
• XLogP: 9.08
• TPSA: 171.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 39
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.15
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 [(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156992534) is [(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC[C@H](O)[C@@H](O)/C=C/C=C/C=C\C=C\[C@@H](O)CCCCC.

What is the InChIKey of [(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is RUZYZLJIZFKBCD-ZMTQYWLCSA-N. The full InChI is InChI=1S/C48H82NO11P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-27-31-37-47(53)57-41-44(42-59-61(55,56)58-40-39-49(3,4)5)60-48(54)38-32-36-46(52)45(51)35-30-26-24-23-25-29-34-43(50)33-28-9-7-2/h12-13,15-16,18-19,23-26,29-30,34-35,43-46,50-52H,6-11,14,17,20-22,27-28,31-33,36-42H2,1-5H3/b13-12-,16-15-,19-18-,25-23-,26-24+,34-29+,35-30+/t43-,44+,45-,46-/m0/s1.

What are the key properties of [(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 880.15 g/mol, XLogP of 9.08, 39 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156992534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).