3-[[3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propanoic acid

C48H80NO10P — CID 165194502

About 3-[[3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propanoic acid

3-[[3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propanoic acid (PubChem CID 165194502) has the molecular formula C48H80NO10P and a molecular weight of 862.14 g/mol. Its IUPAC name is 3-[[3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propanoic acid
• PubChem CID: 165194502
• Molecular Formula: C48H80NO10P
• Molecular Weight: 862.14 g/mol
• Exact Mass: 861.55
• IUPAC Name: 3-[[3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)NC(COP(=O)(O)OCC(O)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)C(=O)O
• InChI: InChI=1S/C48H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(52)57-41-44(50)42-58-60(55,56)59-43-45(48(53)54)49-46(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,22,24,28,30,44-45,50H,3-5,7,9-10,15-16,21,23,25-27,29,31-43H2,1-2H3,(H,49,51)(H,53,54)(H,55,56)/b8-6-,13-11-,14-12-,19-17-,20-18-,24-22-,30-28-
• InChIKey: CDEAJJWEYPFIKJ-QNSDGJDGSA-N
• XLogP: 11.89
• TPSA: 168.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 41
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.14
LogP ≤ 5	11.89
H-Bond Donors ≤ 5	4
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'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propanoic acid?

The IUPAC name of 3-[[3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propanoic acid (CID 165194502) is 3-[[3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propanoic acid?

The canonical SMILES for 3-[[3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propanoic acid is CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)NC(COP(=O)(O)OCC(O)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)C(=O)O.

What is the InChIKey of 3-[[3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propanoic acid?

The InChIKey is CDEAJJWEYPFIKJ-QNSDGJDGSA-N. The full InChI is InChI=1S/C48H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(52)57-41-44(50)42-58-60(55,56)59-43-45(48(53)54)49-46(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,22,24,28,30,44-45,50H,3-5,7,9-10,15-16,21,23,25-27,29,31-43H2,1-2H3,(H,49,51)(H,53,54)(H,55,56)/b8-6-,13-11-,14-12-,19-17-,20-18-,24-22-,30-28-.

What are the key properties of 3-[[3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propanoic acid?

3-[[3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propanoic acid has a molecular weight of 862.14 g/mol, XLogP of 11.89, 41 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propanoic acid is sourced from PubChem (CID 165194502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).