[3-[2-[[(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexacosanoate

C57H106NO8P — CID 165329187

About [3-[2-[[(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexacosanoate

[3-[2-[[(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexacosanoate (PubChem CID 165329187) has the molecular formula C57H106NO8P and a molecular weight of 964.45 g/mol. Its IUPAC name is [3-[2-[[(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexacosanoate.

Molecular Properties

• Compound Name: [3-[2-[[(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexacosanoate
• PubChem CID: 165329187
• Molecular Formula: C57H106NO8P
• Molecular Weight: 964.45 g/mol
• Exact Mass: 963.77
• IUPAC Name: [3-[2-[[(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexacosanoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C57H106NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-56(60)58-51-52-65-67(62,63)66-54-55(59)53-64-57(61)50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23,25,29,31,55,59H,3-10,12,14-16,18,20-22,24,26-28,30,32-54H2,1-2H3,(H,58,60)(H,62,63)/b13-11-,19-17-,25-23-,31-29-
• InChIKey: YLOXDBWVBCPELY-GLCRACHLSA-N
• XLogP: 17.01
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 53
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	964.45
LogP ≤ 5	17.01
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-[[(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexacosanoate?

The IUPAC name of [3-[2-[[(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexacosanoate (CID 165329187) is [3-[2-[[(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexacosanoate.

What is the SMILES notation for [3-[2-[[(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexacosanoate?

The canonical SMILES for [3-[2-[[(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexacosanoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[2-[[(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexacosanoate?

The InChIKey is YLOXDBWVBCPELY-GLCRACHLSA-N. The full InChI is InChI=1S/C57H106NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-56(60)58-51-52-65-67(62,63)66-54-55(59)53-64-57(61)50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23,25,29,31,55,59H,3-10,12,14-16,18,20-22,24,26-28,30,32-54H2,1-2H3,(H,58,60)(H,62,63)/b13-11-,19-17-,25-23-,31-29-.

What are the key properties of [3-[2-[[(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexacosanoate?

[3-[2-[[(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexacosanoate has a molecular weight of 964.45 g/mol, XLogP of 17.01, 53 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[[(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexacosanoate is sourced from PubChem (CID 165329187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).