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

C51H90NO10P — CID 165185485

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

3-[hydroxy-(2-hydroxy-3-pentacosanoyloxypropoxy)phosphoryl]oxy-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]propanoic acid (PubChem CID 165185485) has the molecular formula C51H90NO10P and a molecular weight of 908.25 g/mol. Its IUPAC name is 3-[hydroxy-(2-hydroxy-3-pentacosanoyloxypropoxy)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-pentacosanoyloxypropoxy)phosphoryl]oxy-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]propanoic acid
• PubChem CID: 165185485
• Molecular Formula: C51H90NO10P
• Molecular Weight: 908.25 g/mol
• Exact Mass: 907.63
• IUPAC Name: 3-[hydroxy-(2-hydroxy-3-pentacosanoyloxypropoxy)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)CCCCCCCCCCCCCCCCCCCCCCCC)C(=O)O
• InChI: InChI=1S/C51H90NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-41-43-50(55)60-44-47(53)45-61-63(58,59)62-46-48(51(56)57)52-49(54)42-40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,28,30,34,36,47-48,53H,3-5,7,9-11,13,15-17,19,21-27,29,31-33,35,37-46H2,1-2H3,(H,52,54)(H,56,57)(H,58,59)/b8-6-,14-12-,20-18-,30-28-,36-34-
• InChIKey: ATMAGRYELHHNTD-VDNDEETOSA-N
• XLogP: 13.51
• TPSA: 168.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 46
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.25
LogP ≤ 5	13.51
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-pentacosanoyloxypropoxy)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-pentacosanoyloxypropoxy)phosphoryl]oxy-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]propanoic acid (CID 165185485) is 3-[hydroxy-(2-hydroxy-3-pentacosanoyloxypropoxy)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-pentacosanoyloxypropoxy)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-pentacosanoyloxypropoxy)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)CCCCCCCCCCCCCCCCCCCCCCCC)C(=O)O.

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

The InChIKey is ATMAGRYELHHNTD-VDNDEETOSA-N. The full InChI is InChI=1S/C51H90NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-41-43-50(55)60-44-47(53)45-61-63(58,59)62-46-48(51(56)57)52-49(54)42-40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,28,30,34,36,47-48,53H,3-5,7,9-11,13,15-17,19,21-27,29,31-33,35,37-46H2,1-2H3,(H,52,54)(H,56,57)(H,58,59)/b8-6-,14-12-,20-18-,30-28-,36-34-.

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

3-[hydroxy-(2-hydroxy-3-pentacosanoyloxypropoxy)phosphoryl]oxy-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]propanoic acid has a molecular weight of 908.25 g/mol, XLogP of 13.51, 46 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-pentacosanoyloxypropoxy)phosphoryl]oxy-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]propanoic acid is sourced from PubChem (CID 165185485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).