2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-[[3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C54H86NO10P — CID 165325312

About 2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-[[3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-[[3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 165325312) has the molecular formula C54H86NO10P and a molecular weight of 940.25 g/mol. Its IUPAC name is 2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-[[3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-[[3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 165325312
• Molecular Formula: C54H86NO10P
• Molecular Weight: 940.25 g/mol
• Exact Mass: 939.60
• IUPAC Name: 2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-[[3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)C(=O)O
• InChI: InChI=1S/C54H86NO10P/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(58)63-47-50(56)48-64-66(61,62)65-49-51(54(59)60)55-52(57)45-43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-24,26-29,32,34,38,40,50-51,56H,3-4,6,8-10,15-16,21-22,25,30-31,33,35-37,39,41-49H2,1-2H3,(H,55,57)(H,59,60)(H,61,62)/b7-5-,13-11-,14-12-,19-17-,20-18-,24-23-,28-26-,29-27-,34-32-,40-38-
• InChIKey: XWNGJVQBQHMNGG-KFLYAOHFSA-N
• XLogP: 13.56
• TPSA: 168.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 44
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.25
LogP ≤ 5	13.56
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 2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-[[3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of 2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-[[3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 165325312) is 2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-[[3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for 2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-[[3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for 2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-[[3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)C(=O)O.

What is the InChIKey of 2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-[[3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is XWNGJVQBQHMNGG-KFLYAOHFSA-N. The full InChI is InChI=1S/C54H86NO10P/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(58)63-47-50(56)48-64-66(61,62)65-49-51(54(59)60)55-52(57)45-43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-24,26-29,32,34,38,40,50-51,56H,3-4,6,8-10,15-16,21-22,25,30-31,33,35-37,39,41-49H2,1-2H3,(H,55,57)(H,59,60)(H,61,62)/b7-5-,13-11-,14-12-,19-17-,20-18-,24-23-,28-26-,29-27-,34-32-,40-38-.

What are the key properties of 2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-[[3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-[[3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 940.25 g/mol, XLogP of 13.56, 44 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-[[3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 165325312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).