[(2R)-3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C50H82NO8P — CID 134764020

About [(2R)-3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134764020) has the molecular formula C50H82NO8P and a molecular weight of 856.18 g/mol. Its IUPAC name is [(2R)-3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134764020
• Molecular Formula: C50H82NO8P
• Molecular Weight: 856.18 g/mol
• Exact Mass: 855.58
• IUPAC Name: [(2R)-3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)O[C@H](COC(=O)CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C50H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h11,13-14,16-17,19-20,22-23,25-27,30-33,36,38,48H,6-10,12,15,18,21,24,28-29,34-35,37,39-47H2,1-5H3/b13-11+,16-14+,19-17+,22-20+,26-23+,27-25+,32-30+,33-31+,38-36+/t48-/m1/s1
• InChIKey: RJSJHBCLUGYLQS-KENNABFDSA-N
• XLogP: 12.50
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 39
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.18
LogP ≤ 5	12.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134764020) is [(2R)-3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)O[C@H](COC(=O)CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [(2R)-3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is RJSJHBCLUGYLQS-KENNABFDSA-N. The full InChI is InChI=1S/C50H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h11,13-14,16-17,19-20,22-23,25-27,30-33,36,38,48H,6-10,12,15,18,21,24,28-29,34-35,37,39-47H2,1-5H3/b13-11+,16-14+,19-17+,22-20+,26-23+,27-25+,32-30+,33-31+,38-36+/t48-/m1/s1.

What are the key properties of [(2R)-3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 856.18 g/mol, XLogP of 12.50, 39 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134764020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).