3-[hydroxy-[2-hydroxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]phosphoryl]oxy-2-(pentanoylamino)propanoic acid

C31H50NO10P — CID 165329285

About 3-[hydroxy-[2-hydroxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]phosphoryl]oxy-2-(pentanoylamino)propanoic acid

3-[hydroxy-[2-hydroxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]phosphoryl]oxy-2-(pentanoylamino)propanoic acid (PubChem CID 165329285) has the molecular formula C31H50NO10P and a molecular weight of 627.71 g/mol. Its IUPAC name is 3-[hydroxy-[2-hydroxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]phosphoryl]oxy-2-(pentanoylamino)propanoic acid.

Molecular Properties

• Compound Name: 3-[hydroxy-[2-hydroxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]phosphoryl]oxy-2-(pentanoylamino)propanoic acid
• PubChem CID: 165329285
• Molecular Formula: C31H50NO10P
• Molecular Weight: 627.71 g/mol
• Exact Mass: 627.32
• IUPAC Name: 3-[hydroxy-[2-hydroxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]phosphoryl]oxy-2-(pentanoylamino)propanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCC)C(=O)O
• InChI: InChI=1S/C31H50NO10P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-30(35)40-24-27(33)25-41-43(38,39)42-26-28(31(36)37)32-29(34)22-6-4-2/h5,7,9-10,12-13,15-16,18-19,27-28,33H,3-4,6,8,11,14,17,20-26H2,1-2H3,(H,32,34)(H,36,37)(H,38,39)/b7-5-,10-9-,13-12-,16-15-,19-18-
• InChIKey: YLYGLFCWFPDURP-CZESKWGWSA-N
• XLogP: 5.71
• TPSA: 168.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 26
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.71
LogP ≤ 5	5.71
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-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]phosphoryl]oxy-2-(pentanoylamino)propanoic acid?

The IUPAC name of 3-[hydroxy-[2-hydroxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]phosphoryl]oxy-2-(pentanoylamino)propanoic acid (CID 165329285) is 3-[hydroxy-[2-hydroxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]phosphoryl]oxy-2-(pentanoylamino)propanoic acid.

What is the SMILES notation for 3-[hydroxy-[2-hydroxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]phosphoryl]oxy-2-(pentanoylamino)propanoic acid?

The canonical SMILES for 3-[hydroxy-[2-hydroxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]phosphoryl]oxy-2-(pentanoylamino)propanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCC)C(=O)O.

What is the InChIKey of 3-[hydroxy-[2-hydroxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]phosphoryl]oxy-2-(pentanoylamino)propanoic acid?

The InChIKey is YLYGLFCWFPDURP-CZESKWGWSA-N. The full InChI is InChI=1S/C31H50NO10P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-30(35)40-24-27(33)25-41-43(38,39)42-26-28(31(36)37)32-29(34)22-6-4-2/h5,7,9-10,12-13,15-16,18-19,27-28,33H,3-4,6,8,11,14,17,20-26H2,1-2H3,(H,32,34)(H,36,37)(H,38,39)/b7-5-,10-9-,13-12-,16-15-,19-18-.

What are the key properties of 3-[hydroxy-[2-hydroxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]phosphoryl]oxy-2-(pentanoylamino)propanoic acid?

3-[hydroxy-[2-hydroxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]phosphoryl]oxy-2-(pentanoylamino)propanoic acid has a molecular weight of 627.71 g/mol, XLogP of 5.71, 26 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-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]phosphoryl]oxy-2-(pentanoylamino)propanoic acid is sourced from PubChem (CID 165329285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).