[(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C52H90NO8P — CID 134720564

About [(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134720564) has the molecular formula C52H90NO8P and a molecular weight of 888.26 g/mol. Its IUPAC name is [(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134720564
• Molecular Formula: C52H90NO8P
• Molecular Weight: 888.26 g/mol
• Exact Mass: 887.64
• IUPAC Name: [(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C/C/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)CCCCCCCCCCC/C=C/C/C=C/CCCCC
• InChI: InChI=1S/C52H90NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-23,26,28,32,34,50H,6-7,9,11-13,18-19,24-25,27,29-31,33,35-49H2,1-5H3/b10-8+,16-14+,17-15+,22-20+,23-21+,28-26+,34-32+/t50-/m1/s1
• InChIKey: BDTRQRPZFBSRNC-MGYNOQPBSA-N
• XLogP: 13.73
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 43
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.26
LogP ≤ 5	13.73
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)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134720564) is [(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C/C/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)CCCCCCCCCCC/C=C/C/C=C/CCCCC.

What is the InChIKey of [(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is BDTRQRPZFBSRNC-MGYNOQPBSA-N. The full InChI is InChI=1S/C52H90NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-23,26,28,32,34,50H,6-7,9,11-13,18-19,24-25,27,29-31,33,35-49H2,1-5H3/b10-8+,16-14+,17-15+,22-20+,23-21+,28-26+,34-32+/t50-/m1/s1.

What are the key properties of [(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 888.26 g/mol, XLogP of 13.73, 43 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134720564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).