3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]propanoic acid

C54H90NO10P — CID 165315051

About 3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]propanoic acid

3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]propanoic acid (PubChem CID 165315051) has the molecular formula C54H90NO10P and a molecular weight of 944.28 g/mol. Its IUPAC name is 3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]propanoic acid
• PubChem CID: 165315051
• Molecular Formula: C54H90NO10P
• Molecular Weight: 944.28 g/mol
• Exact Mass: 943.63
• IUPAC Name: 3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]propanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCCCCCCCCCCC/C=C\C/C=C\CCCCC)C(=O)O
• InChI: InChI=1S/C54H90NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-29-31-33-35-37-39-41-43-45-52(57)55-51(54(59)60)49-65-66(61,62)64-48-50(56)47-63-53(58)46-44-42-40-38-36-34-32-30-27-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,27,30,34,36,40,42,50-51,56H,3-5,7,9-10,15-16,21-26,28-29,31-33,35,37-39,41,43-49H2,1-2H3,(H,55,57)(H,59,60)(H,61,62)/b8-6-,13-11-,14-12-,19-17-,20-18-,30-27-,36-34-,42-40-
• InChIKey: WHJWKYYRUSKJMN-QQVVCJOBSA-N
• XLogP: 14.01
• TPSA: 168.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 46
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	944.28
LogP ≤ 5	14.01
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-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]propanoic acid?

The IUPAC name of 3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]propanoic acid (CID 165315051) is 3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]propanoic acid?

The canonical SMILES for 3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]propanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCCCCCCCCCCC/C=C\C/C=C\CCCCC)C(=O)O.

What is the InChIKey of 3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]propanoic acid?

The InChIKey is WHJWKYYRUSKJMN-QQVVCJOBSA-N. The full InChI is InChI=1S/C54H90NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-29-31-33-35-37-39-41-43-45-52(57)55-51(54(59)60)49-65-66(61,62)64-48-50(56)47-63-53(58)46-44-42-40-38-36-34-32-30-27-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,27,30,34,36,40,42,50-51,56H,3-5,7,9-10,15-16,21-26,28-29,31-33,35,37-39,41,43-49H2,1-2H3,(H,55,57)(H,59,60)(H,61,62)/b8-6-,13-11-,14-12-,19-17-,20-18-,30-27-,36-34-,42-40-.

What are the key properties of 3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]propanoic acid?

3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]propanoic acid has a molecular weight of 944.28 g/mol, XLogP of 14.01, 46 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]propanoic acid is sourced from PubChem (CID 165315051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).