[(2R)-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C46H78NO8P — CID 134761361

About [(2R)-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134761361) has the molecular formula C46H78NO8P and a molecular weight of 804.10 g/mol. Its IUPAC name is [(2R)-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134761361
• Molecular Formula: C46H78NO8P
• Molecular Weight: 804.10 g/mol
• Exact Mass: 803.55
• IUPAC Name: [(2R)-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)/C=C/C=C/CCCCCCCCCCCCC
• InChI: InChI=1S/C46H78NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25-26,30,32-33,35,37,39,44H,6-7,9,11-13,15,17-19,21,23-24,27-29,31,34,36,38,40-43H2,1-5H3/b10-8+,16-14+,22-20+,26-25+,32-30+,35-33+,39-37+/t44-/m1/s1
• InChIKey: QLUIQHRAEGFLHC-XRGUZXAISA-N
• XLogP: 11.38
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.10
LogP ≤ 5	11.38
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134761361) is [(2R)-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)/C=C/C=C/CCCCCCCCCCCCC.

What is the InChIKey of [(2R)-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is QLUIQHRAEGFLHC-XRGUZXAISA-N. The full InChI is InChI=1S/C46H78NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25-26,30,32-33,35,37,39,44H,6-7,9,11-13,15,17-19,21,23-24,27-29,31,34,36,38,40-43H2,1-5H3/b10-8+,16-14+,22-20+,26-25+,32-30+,35-33+,39-37+/t44-/m1/s1.

What are the key properties of [(2R)-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 804.10 g/mol, XLogP of 11.38, 37 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134761361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).