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Caspofungin

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Identification
Molecular formula
C52H88N10O15S
CAS number
179463-17-3
IUPAC name
S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] 3-aminobutanethioate
State
State

At room temperature, Caspofungin is a solid. It is typically found in a stable powder form that is reconstituted into a solution for intravenous administration.

Melting point (Celsius)
178.00
Melting point (Kelvin)
451.15
Boiling point (Celsius)
250.00
Boiling point (Kelvin)
523.15
General information
Molecular weight
1213.42g/mol
Molar mass
1 213.4200g/mol
Density
1.7900g/cm3
Appearence

Caspofungin is generally available in the form of a white to off-white powder. It is used as an antifungal medication and usually appears in a sterile formulation designed for intravenous use.

Comment on solubility

Solubility of S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] 3-aminobutanethioate

The solubility of the compound S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] 3-aminobutanethioate (C52H88N10O15S) can be quite complex due to its intricate molecular structure and various functional groups. Here are some key points to consider:

  • Polar versus Nonpolar: This compound contains multiple polar functional groups such as amino, hydroxyl, and phosphono, which generally favor solubility in polar solvents like water.
  • Hydrophobic Regions: The presence of long hydrocarbon chains may introduce hydrophobic characteristics, potentially reducing solubility in highly polar solvents.
  • pH Sensitivity: The solubility may vary significantly with pH, especially considering the presence of ionizable groups, which can affect the overall charge and solubility profile of the molecule.
  • Solvent Interaction: It is expected that the solubility will vary in different solvents; for example, it may have better solubility in dimethyl sulfoxide (DMSO) or ethanol compared to water.

In conclusion, while significant polar characteristics suggest good solubility in polar solvents, the overall solubility of this complex compound is likely to be a balance influenced by its polarity, hydrophobic regions, and environmental conditions.


Interesting facts

Interesting Facts about S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] 3-aminobutanethioate

This complex compound is a fascinating example of structural ingenuity in the world of biochemical research. Here are some captivating aspects of this molecule:

  • Multi-Functional Nature: The compound features multiple functional groups and structural components that facilitate various biochemical interactions, making it potentially significant in pharmacology and the study of cellular processes.
  • Amino and Phosphoryl Groups: The presence of amino and phosphoryl groups highlights its potential role in protein interactions and signaling pathways, particularly relating to nucleic acids.
  • Design and Synthesis: The complexity of this structure speaks to advanced synthetic strategies often employed in medicinal chemistry, where each modification can lead to varying biological activities.
  • Potential Therapeutic Applications: Due to its structure, this compound may have utility in developing targeted therapies, particularly in the realms of cancer research and genetic disorders influenced by nucleotide metabolism.
  • Inspiration from Nature: The use of aminopurine and other natural product-derived segments indicates a trend in drug discovery to draw inspiration from naturally occurring compounds.

As we explore this compound, it stands as a testament to the evolving landscape of medicinal chemistry, where understanding the intricacies of molecular structures can lead to groundbreaking therapeutic advancements. As a chemistry student or scientist, it's exciting to consider the implications of such compounds in real-world applications, bridging the gap between chemistry and medicine.