3-[hydroxy-[2-hydroxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]phosphoryl]oxy-2-(octadecanoylamino)propanoic acid

C48H84NO10P — CID 165253776

About 3-[hydroxy-[2-hydroxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]phosphoryl]oxy-2-(octadecanoylamino)propanoic acid

3-[hydroxy-[2-hydroxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]phosphoryl]oxy-2-(octadecanoylamino)propanoic acid (PubChem CID 165253776) has the molecular formula C48H84NO10P and a molecular weight of 866.17 g/mol. Its IUPAC name is 3-[hydroxy-[2-hydroxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]phosphoryl]oxy-2-(octadecanoylamino)propanoic acid.

Molecular Properties

• Compound Name: 3-[hydroxy-[2-hydroxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]phosphoryl]oxy-2-(octadecanoylamino)propanoic acid
• PubChem CID: 165253776
• Molecular Formula: C48H84NO10P
• Molecular Weight: 866.17 g/mol
• Exact Mass: 865.58
• IUPAC Name: 3-[hydroxy-[2-hydroxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]phosphoryl]oxy-2-(octadecanoylamino)propanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCCCCCCCCCCCCC)C(=O)O
• InChI: InChI=1S/C48H84NO10P/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/h5,7,11,13,17,19,21-22,24,26,44-45,50H,3-4,6,8-10,12,14-16,18,20,23,25,27-43H2,1-2H3,(H,49,51)(H,53,54)(H,55,56)/b7-5-,13-11-,19-17-,22-21-,26-24-
• InChIKey: MEKSUSAHUNIERC-SZRPQGNZSA-N
• XLogP: 12.34
• TPSA: 168.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 43
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.17
LogP ≤ 5	12.34
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-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]phosphoryl]oxy-2-(octadecanoylamino)propanoic acid?

The IUPAC name of 3-[hydroxy-[2-hydroxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]phosphoryl]oxy-2-(octadecanoylamino)propanoic acid (CID 165253776) is 3-[hydroxy-[2-hydroxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]phosphoryl]oxy-2-(octadecanoylamino)propanoic acid.

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

The canonical SMILES for 3-[hydroxy-[2-hydroxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]phosphoryl]oxy-2-(octadecanoylamino)propanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCCCCCCCCCCCCC)C(=O)O.

What is the InChIKey of 3-[hydroxy-[2-hydroxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]phosphoryl]oxy-2-(octadecanoylamino)propanoic acid?

The InChIKey is MEKSUSAHUNIERC-SZRPQGNZSA-N. The full InChI is InChI=1S/C48H84NO10P/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/h5,7,11,13,17,19,21-22,24,26,44-45,50H,3-4,6,8-10,12,14-16,18,20,23,25,27-43H2,1-2H3,(H,49,51)(H,53,54)(H,55,56)/b7-5-,13-11-,19-17-,22-21-,26-24-.

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

3-[hydroxy-[2-hydroxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]phosphoryl]oxy-2-(octadecanoylamino)propanoic acid has a molecular weight of 866.17 g/mol, XLogP of 12.34, 43 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-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]phosphoryl]oxy-2-(octadecanoylamino)propanoic acid is sourced from PubChem (CID 165253776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).