[3-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-hexacos-17-enoate

C53H92NO8P — CID 165320173

About [3-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-hexacos-17-enoate

[3-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-hexacos-17-enoate (PubChem CID 165320173) has the molecular formula C53H92NO8P and a molecular weight of 902.29 g/mol. Its IUPAC name is [3-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-hexacos-17-enoate.

Molecular Properties

• Compound Name: [3-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-hexacos-17-enoate
• PubChem CID: 165320173
• Molecular Formula: C53H92NO8P
• Molecular Weight: 902.29 g/mol
• Exact Mass: 901.66
• IUPAC Name: [3-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-hexacos-17-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCC/C=C/CCCCCCCC
• InChI: InChI=1S/C53H92NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-44-46-53(57)60-49-51(55)50-62-63(58,59)61-48-47-54-52(56)45-43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,27,29,33,35,39,41,51,55H,3-5,7,9-11,13,15-16,21-26,28,30-32,34,36-38,40,42-50H2,1-2H3,(H,54,56)(H,58,59)/b8-6-,14-12-,19-17+,20-18-,29-27-,35-33-,41-39-
• InChIKey: XBZOYOFAGBBUON-VGNUCFSNSA-N
• XLogP: 14.78
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 46
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.29
LogP ≤ 5	14.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of [3-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-hexacos-17-enoate?

The IUPAC name of [3-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-hexacos-17-enoate (CID 165320173) is [3-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-hexacos-17-enoate.

What is the SMILES notation for [3-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-hexacos-17-enoate?

The canonical SMILES for [3-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-hexacos-17-enoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCC/C=C/CCCCCCCC.

What is the InChIKey of [3-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-hexacos-17-enoate?

The InChIKey is XBZOYOFAGBBUON-VGNUCFSNSA-N. The full InChI is InChI=1S/C53H92NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-44-46-53(57)60-49-51(55)50-62-63(58,59)61-48-47-54-52(56)45-43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,27,29,33,35,39,41,51,55H,3-5,7,9-11,13,15-16,21-26,28,30-32,34,36-38,40,42-50H2,1-2H3,(H,54,56)(H,58,59)/b8-6-,14-12-,19-17+,20-18-,29-27-,35-33-,41-39-.

What are the key properties of [3-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-hexacos-17-enoate?

[3-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-hexacos-17-enoate has a molecular weight of 902.29 g/mol, XLogP of 14.78, 46 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-hexacos-17-enoate is sourced from PubChem (CID 165320173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).