3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]propanoic acid

C48H74NO10P — CID 165214398

About 3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]propanoic acid

3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]propanoic acid (PubChem CID 165214398) has the molecular formula C48H74NO10P and a molecular weight of 856.09 g/mol. Its IUPAC name is 3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]propanoic acid
• PubChem CID: 165214398
• Molecular Formula: C48H74NO10P
• Molecular Weight: 856.09 g/mol
• Exact Mass: 855.51
• IUPAC Name: 3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]propanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)C(=O)O
• InChI: InChI=1S/C48H74NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-47(52)57-41-44(50)42-58-60(55,56)59-43-45(48(53)54)49-46(51)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-22,24-26,29-32,44-45,50H,3-4,9-10,15-16,20,23,27-28,33-43H2,1-2H3,(H,49,51)(H,53,54)(H,55,56)/b7-5-,8-6-,13-11-,14-12-,19-17-,22-21-,25-18-,26-24-,31-29-,32-30-
• InChIKey: GEGQPELUTSUUFD-UHNQFVJGSA-N
• XLogP: 11.22
• TPSA: 168.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 38
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.09
LogP ≤ 5	11.22
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-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]propanoic acid?

The IUPAC name of 3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]propanoic acid (CID 165214398) is 3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]propanoic acid.

What is the SMILES notation for 3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]propanoic acid?

The canonical SMILES for 3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]propanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)C(=O)O.

What is the InChIKey of 3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]propanoic acid?

The InChIKey is GEGQPELUTSUUFD-UHNQFVJGSA-N. The full InChI is InChI=1S/C48H74NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-47(52)57-41-44(50)42-58-60(55,56)59-43-45(48(53)54)49-46(51)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-22,24-26,29-32,44-45,50H,3-4,9-10,15-16,20,23,27-28,33-43H2,1-2H3,(H,49,51)(H,53,54)(H,55,56)/b7-5-,8-6-,13-11-,14-12-,19-17-,22-21-,25-18-,26-24-,31-29-,32-30-.

What are the key properties of 3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]propanoic acid?

3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]propanoic acid has a molecular weight of 856.09 g/mol, XLogP of 11.22, 38 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]propanoic acid is sourced from PubChem (CID 165214398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).