[(2R)-3-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C48H84NO8P — CID 134744854

About [(2R)-3-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134744854) has the molecular formula C48H84NO8P and a molecular weight of 834.17 g/mol. Its IUPAC name is [(2R)-3-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134744854
• Molecular Formula: C48H84NO8P
• Molecular Weight: 834.17 g/mol
• Exact Mass: 833.59
• IUPAC Name: [(2R)-3-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C/C=C/CCCCCC
• InChI: InChI=1S/C48H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h14,16-17,19-22,24-26,28,30,46H,6-13,15,18,23,27,29,31-45H2,1-5H3/b16-14+,19-17+,22-20+,25-24+,26-21+,30-28+/t46-/m1/s1
• InChIKey: KRIMMYRLBWNRMO-CYCQRMKJSA-N
• XLogP: 12.39
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 40
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.17
LogP ≤ 5	12.39
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134744854) is [(2R)-3-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-3-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-3-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C/C=C/CCCCCC.

What is the InChIKey of [(2R)-3-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is KRIMMYRLBWNRMO-CYCQRMKJSA-N. The full InChI is InChI=1S/C48H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h14,16-17,19-22,24-26,28,30,46H,6-13,15,18,23,27,29,31-45H2,1-5H3/b16-14+,19-17+,22-20+,25-24+,26-21+,30-28+/t46-/m1/s1.

What are the key properties of [(2R)-3-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-3-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 834.17 g/mol, XLogP of 12.39, 40 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134744854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).