[3-[2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate

C45H80NO8P — CID 165314677

About [3-[2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate

[3-[2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate (PubChem CID 165314677) has the molecular formula C45H80NO8P and a molecular weight of 794.11 g/mol. Its IUPAC name is [3-[2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate.

Molecular Properties

• Compound Name: [3-[2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate
• PubChem CID: 165314677
• Molecular Formula: C45H80NO8P
• Molecular Weight: 794.11 g/mol
• Exact Mass: 793.56
• IUPAC Name: [3-[2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C45H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(48)46-39-40-53-55(50,51)54-42-43(47)41-52-45(49)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25,27,43,47H,3-4,6,8-10,12,14-16,18,20,23-24,26,28-42H2,1-2H3,(H,46,48)(H,50,51)/b7-5-,13-11-,19-17-,22-21-,27-25-
• InChIKey: WFXHIXOPTKWVGD-ZAAHLRFRSA-N
• XLogP: 12.10
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 40
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.11
LogP ≤ 5	12.10
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-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate?

The IUPAC name of [3-[2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate (CID 165314677) is [3-[2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate.

What is the SMILES notation for [3-[2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate?

The canonical SMILES for [3-[2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate?

The InChIKey is WFXHIXOPTKWVGD-ZAAHLRFRSA-N. The full InChI is InChI=1S/C45H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(48)46-39-40-53-55(50,51)54-42-43(47)41-52-45(49)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25,27,43,47H,3-4,6,8-10,12,14-16,18,20,23-24,26,28-42H2,1-2H3,(H,46,48)(H,50,51)/b7-5-,13-11-,19-17-,22-21-,27-25-.

What are the key properties of [3-[2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate?

[3-[2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate has a molecular weight of 794.11 g/mol, XLogP of 12.10, 40 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate is sourced from PubChem (CID 165314677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).