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

C46H80NO10P — CID 165244276

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

3-[hydroxy-(2-hydroxy-3-icosanoyloxypropoxy)phosphoryl]oxy-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]propanoic acid (PubChem CID 165244276) has the molecular formula C46H80NO10P and a molecular weight of 838.12 g/mol. Its IUPAC name is 3-[hydroxy-(2-hydroxy-3-icosanoyloxypropoxy)phosphoryl]oxy-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[hydroxy-(2-hydroxy-3-icosanoyloxypropoxy)phosphoryl]oxy-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]propanoic acid
• PubChem CID: 165244276
• Molecular Formula: C46H80NO10P
• Molecular Weight: 838.12 g/mol
• Exact Mass: 837.55
• IUPAC Name: 3-[hydroxy-(2-hydroxy-3-icosanoyloxypropoxy)phosphoryl]oxy-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]propanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC(COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCCCC)C(=O)O
• InChI: InChI=1S/C46H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(49)47-43(46(51)52)41-57-58(53,54)56-40-42(48)39-55-45(50)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,29,31,42-43,48H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,30,32-41H2,1-2H3,(H,47,49)(H,51,52)(H,53,54)/b7-5-,13-11-,19-17-,25-23-,31-29-
• InChIKey: KSQAJSNDKOFTGH-YVAAATNKSA-N
• XLogP: 11.56
• TPSA: 168.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 41
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.12
LogP ≤ 5	11.56
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-icosanoyloxypropoxy)phosphoryl]oxy-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]propanoic acid?

The IUPAC name of 3-[hydroxy-(2-hydroxy-3-icosanoyloxypropoxy)phosphoryl]oxy-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]propanoic acid (CID 165244276) is 3-[hydroxy-(2-hydroxy-3-icosanoyloxypropoxy)phosphoryl]oxy-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]propanoic acid.

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

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

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

The InChIKey is KSQAJSNDKOFTGH-YVAAATNKSA-N. The full InChI is InChI=1S/C46H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(49)47-43(46(51)52)41-57-58(53,54)56-40-42(48)39-55-45(50)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,29,31,42-43,48H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,30,32-41H2,1-2H3,(H,47,49)(H,51,52)(H,53,54)/b7-5-,13-11-,19-17-,25-23-,31-29-.

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

3-[hydroxy-(2-hydroxy-3-icosanoyloxypropoxy)phosphoryl]oxy-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]propanoic acid has a molecular weight of 838.12 g/mol, XLogP of 11.56, 41 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-icosanoyloxypropoxy)phosphoryl]oxy-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]propanoic acid is sourced from PubChem (CID 165244276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).