2-amino-3-[2,3-di(docosa-4,7,10,13,16,19-hexaenoyloxy)propoxy-hydroxyphosphoryl]oxypropanoic acid

C50H74NO10P — CID 75228710

About 2-amino-3-[2,3-di(docosa-4,7,10,13,16,19-hexaenoyloxy)propoxy-hydroxyphosphoryl]oxypropanoic acid

2-amino-3-[2,3-di(docosa-4,7,10,13,16,19-hexaenoyloxy)propoxy-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 75228710) has the molecular formula C50H74NO10P and a molecular weight of 880.11 g/mol. Its IUPAC name is 2-amino-3-[2,3-di(docosa-4,7,10,13,16,19-hexaenoyloxy)propoxy-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[2,3-di(docosa-4,7,10,13,16,19-hexaenoyloxy)propoxy-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 75228710
• Molecular Formula: C50H74NO10P
• Molecular Weight: 880.11 g/mol
• Exact Mass: 879.51
• IUPAC Name: 2-amino-3-[2,3-di(docosa-4,7,10,13,16,19-hexaenoyloxy)propoxy-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC
• InChI: InChI=1S/C50H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,46-47H,3-4,9-10,15-16,21-22,27-28,33-34,39-45,51H2,1-2H3,(H,54,55)(H,56,57)
• InChIKey: RJCZACBLQGCNCW-UHFFFAOYSA-N
• XLogP: 11.94
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 38
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.11
LogP ≤ 5	11.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2,3-di(docosa-4,7,10,13,16,19-hexaenoyloxy)propoxy-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of 2-amino-3-[2,3-di(docosa-4,7,10,13,16,19-hexaenoyloxy)propoxy-hydroxyphosphoryl]oxypropanoic acid (CID 75228710) is 2-amino-3-[2,3-di(docosa-4,7,10,13,16,19-hexaenoyloxy)propoxy-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for 2-amino-3-[2,3-di(docosa-4,7,10,13,16,19-hexaenoyloxy)propoxy-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for 2-amino-3-[2,3-di(docosa-4,7,10,13,16,19-hexaenoyloxy)propoxy-hydroxyphosphoryl]oxypropanoic acid is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC.

What is the InChIKey of 2-amino-3-[2,3-di(docosa-4,7,10,13,16,19-hexaenoyloxy)propoxy-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is RJCZACBLQGCNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,46-47H,3-4,9-10,15-16,21-22,27-28,33-34,39-45,51H2,1-2H3,(H,54,55)(H,56,57).

What are the key properties of 2-amino-3-[2,3-di(docosa-4,7,10,13,16,19-hexaenoyloxy)propoxy-hydroxyphosphoryl]oxypropanoic acid?

2-amino-3-[2,3-di(docosa-4,7,10,13,16,19-hexaenoyloxy)propoxy-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 880.11 g/mol, XLogP of 11.94, 38 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[2,3-di(docosa-4,7,10,13,16,19-hexaenoyloxy)propoxy-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 75228710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).