2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-[(3-hexacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxypropanoic acid

C54H94NO10P — CID 165262555

About 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-[(3-hexacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxypropanoic acid

2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-[(3-hexacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 165262555) has the molecular formula C54H94NO10P and a molecular weight of 948.32 g/mol. Its IUPAC name is 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-[(3-hexacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-[(3-hexacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 165262555
• Molecular Formula: C54H94NO10P
• Molecular Weight: 948.32 g/mol
• Exact Mass: 947.66
• IUPAC Name: 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-[(3-hexacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NC(COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)C(=O)O
• InChI: InChI=1S/C54H94NO10P/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/h6,8,12,14,18,20,27,29,33,35,39,41,50-51,56H,3-5,7,9-11,13,15-17,19,21-26,28,30-32,34,36-38,40,42-49H2,1-2H3,(H,55,57)(H,59,60)(H,61,62)/b8-6-,14-12-,20-18-,29-27-,35-33-,41-39-
• InChIKey: NNMBZLBPAJUODP-FQFHYWIDSA-N
• XLogP: 14.45
• TPSA: 168.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 48
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	948.32
LogP ≤ 5	14.45
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-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-[(3-hexacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-[(3-hexacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxypropanoic acid (CID 165262555) is 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-[(3-hexacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-[(3-hexacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-[(3-hexacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxypropanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NC(COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)C(=O)O.

What is the InChIKey of 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-[(3-hexacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is NNMBZLBPAJUODP-FQFHYWIDSA-N. The full InChI is InChI=1S/C54H94NO10P/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/h6,8,12,14,18,20,27,29,33,35,39,41,50-51,56H,3-5,7,9-11,13,15-17,19,21-26,28,30-32,34,36-38,40,42-49H2,1-2H3,(H,55,57)(H,59,60)(H,61,62)/b8-6-,14-12-,20-18-,29-27-,35-33-,41-39-.

What are the key properties of 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-[(3-hexacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxypropanoic acid?

2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-[(3-hexacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 948.32 g/mol, XLogP of 14.45, 48 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-[(3-hexacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 165262555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).