2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-[[3-[(14Z,17Z,20Z)-hexacosa-14,17,20-trienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C54H90NO10P — CID 165203375

About 2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-[[3-[(14Z,17Z,20Z)-hexacosa-14,17,20-trienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-[[3-[(14Z,17Z,20Z)-hexacosa-14,17,20-trienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 165203375) has the molecular formula C54H90NO10P and a molecular weight of 944.28 g/mol. Its IUPAC name is 2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-[[3-[(14Z,17Z,20Z)-hexacosa-14,17,20-trienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-[[3-[(14Z,17Z,20Z)-hexacosa-14,17,20-trienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 165203375
• Molecular Formula: C54H90NO10P
• Molecular Weight: 944.28 g/mol
• Exact Mass: 943.63
• IUPAC Name: 2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-[[3-[(14Z,17Z,20Z)-hexacosa-14,17,20-trienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)NC(COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)C(=O)O
• InChI: InChI=1S/C54H90NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-44-46-53(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/h6,8,11-14,17-20,23-24,27,29,33,35,50-51,56H,3-5,7,9-10,15-16,21-22,25-26,28,30-32,34,36-49H2,1-2H3,(H,55,57)(H,59,60)(H,61,62)/b8-6-,13-11-,14-12-,19-17-,20-18-,24-23-,29-27-,35-33-
• InChIKey: DLYWFEYTSISKKY-YNPLOCPHSA-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 2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-[[3-[(14Z,17Z,20Z)-hexacosa-14,17,20-trienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of 2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-[[3-[(14Z,17Z,20Z)-hexacosa-14,17,20-trienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 165203375) is 2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-[[3-[(14Z,17Z,20Z)-hexacosa-14,17,20-trienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for 2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-[[3-[(14Z,17Z,20Z)-hexacosa-14,17,20-trienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for 2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-[[3-[(14Z,17Z,20Z)-hexacosa-14,17,20-trienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)NC(COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)C(=O)O.

What is the InChIKey of 2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-[[3-[(14Z,17Z,20Z)-hexacosa-14,17,20-trienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is DLYWFEYTSISKKY-YNPLOCPHSA-N. The full InChI is InChI=1S/C54H90NO10P/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/h6,8,11-14,17-20,23-24,27,29,33,35,50-51,56H,3-5,7,9-10,15-16,21-22,25-26,28,30-32,34,36-49H2,1-2H3,(H,55,57)(H,59,60)(H,61,62)/b8-6-,13-11-,14-12-,19-17-,20-18-,24-23-,29-27-,35-33-.

What are the key properties of 2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-[[3-[(14Z,17Z,20Z)-hexacosa-14,17,20-trienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-[[3-[(14Z,17Z,20Z)-hexacosa-14,17,20-trienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic 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 2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-[[3-[(14Z,17Z,20Z)-hexacosa-14,17,20-trienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 165203375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).