2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxypropoxy]phosphoryl]oxypropanoic acid

C52H88NO10P — CID 165266516

About 2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxypropoxy]phosphoryl]oxypropanoic acid

2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 165266516) has the molecular formula C52H88NO10P and a molecular weight of 918.25 g/mol. Its IUPAC name is 2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 165266516
• Molecular Formula: C52H88NO10P
• Molecular Weight: 918.25 g/mol
• Exact Mass: 917.61
• IUPAC Name: 2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxypropoxy]phosphoryl]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)CCCCCCCCCCCCC/C=C\C/C=C\CCCCC)C(=O)O
• InChI: InChI=1S/C52H88NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-51(56)61-45-48(54)46-62-64(59,60)63-47-49(52(57)58)53-50(55)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,25,27,31,33,48-49,54H,3-5,7,9-10,15-16,21-24,26,28-30,32,34-47H2,1-2H3,(H,53,55)(H,57,58)(H,59,60)/b8-6-,13-11-,14-12-,19-17-,20-18-,27-25-,33-31-
• InChIKey: ODFHNPUUBCWZKP-NUTJIUMRSA-N
• XLogP: 13.45
• TPSA: 168.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 45
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.25
LogP ≤ 5	13.45
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-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of 2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxypropoxy]phosphoryl]oxypropanoic acid (CID 165266516) is 2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for 2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for 2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxypropoxy]phosphoryl]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)CCCCCCCCCCCCC/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-[hydroxy-[2-hydroxy-3-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is ODFHNPUUBCWZKP-NUTJIUMRSA-N. The full InChI is InChI=1S/C52H88NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-51(56)61-45-48(54)46-62-64(59,60)63-47-49(52(57)58)53-50(55)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,25,27,31,33,48-49,54H,3-5,7,9-10,15-16,21-24,26,28-30,32,34-47H2,1-2H3,(H,53,55)(H,57,58)(H,59,60)/b8-6-,13-11-,14-12-,19-17-,20-18-,27-25-,33-31-.

What are the key properties of 2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 918.25 g/mol, XLogP of 13.45, 45 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-[hydroxy-[2-hydroxy-3-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 165266516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).