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

C33H54NO10P — CID 165305576

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

3-[hydroxy-[2-hydroxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]phosphoryl]oxy-2-(propanoylamino)propanoic acid (PubChem CID 165305576) has the molecular formula C33H54NO10P and a molecular weight of 655.77 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-(propanoylamino)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-(propanoylamino)propanoic acid
• PubChem CID: 165305576
• Molecular Formula: C33H54NO10P
• Molecular Weight: 655.77 g/mol
• Exact Mass: 655.35
• IUPAC Name: 3-[hydroxy-[2-hydroxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]phosphoryl]oxy-2-(propanoylamino)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)CC)C(=O)O
• InChI: InChI=1S/C33H54NO10P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-32(37)42-26-29(35)27-43-45(40,41)44-28-30(33(38)39)34-31(36)4-2/h5-6,8-9,11-12,14-15,17-18,29-30,35H,3-4,7,10,13,16,19-28H2,1-2H3,(H,34,36)(H,38,39)(H,40,41)/b6-5-,9-8-,12-11-,15-14-,18-17-
• InChIKey: UVMRUWMKUBZHDI-AAQCHOMXSA-N
• XLogP: 6.49
• TPSA: 168.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 28
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.77
LogP ≤ 5	6.49
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-(propanoylamino)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-(propanoylamino)propanoic acid (CID 165305576) is 3-[hydroxy-[2-hydroxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]phosphoryl]oxy-2-(propanoylamino)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-(propanoylamino)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-(propanoylamino)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)CC)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-(propanoylamino)propanoic acid?

The InChIKey is UVMRUWMKUBZHDI-AAQCHOMXSA-N. The full InChI is InChI=1S/C33H54NO10P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-32(37)42-26-29(35)27-43-45(40,41)44-28-30(33(38)39)34-31(36)4-2/h5-6,8-9,11-12,14-15,17-18,29-30,35H,3-4,7,10,13,16,19-28H2,1-2H3,(H,34,36)(H,38,39)(H,40,41)/b6-5-,9-8-,12-11-,15-14-,18-17-.

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-(propanoylamino)propanoic acid?

3-[hydroxy-[2-hydroxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]phosphoryl]oxy-2-(propanoylamino)propanoic acid has a molecular weight of 655.77 g/mol, XLogP of 6.49, 28 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-(propanoylamino)propanoic acid is sourced from PubChem (CID 165305576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).