[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-docosanoyloxypropan-2-yl] tetracosanoate

C51H102NO8P — CID 53479847

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-docosanoyloxypropan-2-yl] tetracosanoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-docosanoyloxypropan-2-yl] tetracosanoate (PubChem CID 53479847) has the molecular formula C51H102NO8P and a molecular weight of 888.35 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-docosanoyloxypropan-2-yl] tetracosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-docosanoyloxypropan-2-yl] tetracosanoate
• PubChem CID: 53479847
• Molecular Formula: C51H102NO8P
• Molecular Weight: 888.35 g/mol
• Exact Mass: 887.73
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-docosanoyloxypropan-2-yl] tetracosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C51H102NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-51(54)60-49(48-59-61(55,56)58-46-45-52)47-57-50(53)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h49H,3-48,52H2,1-2H3,(H,55,56)/t49-/m1/s1
• InChIKey: NADPZDHMCOZNQI-ANFMRNGASA-N
• XLogP: 15.96
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 51
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.35
LogP ≤ 5	15.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-docosanoyloxypropan-2-yl] tetracosanoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-docosanoyloxypropan-2-yl] tetracosanoate (CID 53479847) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-docosanoyloxypropan-2-yl] tetracosanoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-docosanoyloxypropan-2-yl] tetracosanoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-docosanoyloxypropan-2-yl] tetracosanoate is CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-docosanoyloxypropan-2-yl] tetracosanoate?

The InChIKey is NADPZDHMCOZNQI-ANFMRNGASA-N. The full InChI is InChI=1S/C51H102NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-51(54)60-49(48-59-61(55,56)58-46-45-52)47-57-50(53)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h49H,3-48,52H2,1-2H3,(H,55,56)/t49-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-docosanoyloxypropan-2-yl] tetracosanoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-docosanoyloxypropan-2-yl] tetracosanoate has a molecular weight of 888.35 g/mol, XLogP of 15.96, 51 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-docosanoyloxypropan-2-yl] tetracosanoate is sourced from PubChem (CID 53479847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).