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Fulvestrant

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Identification
Molecular formula
C32H47F1N1O1
CAS number
129453-61-8
IUPAC name
(1S,14S,17R)-17-ethynyl-7-(4-fluorophenyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol
State
State

Fulvestrant is a solid at room temperature.

Melting point (Celsius)
104.00
Melting point (Kelvin)
377.15
Boiling point (Celsius)
552.40
Boiling point (Kelvin)
825.50
General information
Molecular weight
606.77g/mol
Molar mass
606.7730g/mol
Density
1.0460g/cm3
Appearence

Fulvestrant is generally a white to yellowish solid. It is typically provided in its pure crystalline form when used in laboratory and pharmaceutical applications.

Comment on solubility

Solubility Overview of (1S,14S,17R)-17-ethynyl-7-(4-fluorophenyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol

The solubility of the compound (1S,14S,17R)-17-ethynyl-7-(4-fluorophenyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol can be quite complex, largely influenced by its unique structure. Here are some key points to consider:

  • Polarity: The presence of various functional groups, particularly the hydroxyl (-OH) group, suggests that this compound may show varying degrees of solubility in both polar and nonpolar solvents.
  • Hydrogen Bonding: The -OH group could facilitate hydrogen bonding, potentially increasing solubility in polar solvents such as water.
  • Aromatic Character: The inclusion of a 4-fluorophenyl moiety may enhance solubility in organic solvents due to π-π stacking interactions, which are common in aromatic compounds.
  • Size and Complexity: Its pentacyclic structure adds steric hindrance, which might restrict the compound from fitting well into crystalline formations, thus affecting solubility.

In general, predicting the exact solubility properties of a compound like this one requires experimental data, as theoretical considerations are often insufficient to fully encapsulate solubility behavior. As such, experimental solubility testing in various solvents remains indispensable for understanding its behavior in practical applications.

Interesting facts

Interesting Facts about (1S,14S,17R)-17-ethynyl-7-(4-fluorophenyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol

This complex compound is a fascinating example of structural diversity in organic chemistry, showcasing intricate molecular architecture. Here are some captivating insights about this compound:

  • Stereochemistry: The specific stereochemical configuration denoted by (1S,14S,17R) plays a crucial role in determining the compound's biological activity and interactions. Stereochemistry helps scientists understand how the spatial arrangement of atoms influences the compound's properties.
  • Fluorine Substitution: The presence of a 4-fluorophenyl group is particularly interesting. Fluorinated compounds often exhibit enhanced pharmacological properties, such as improved metabolic stability and bioactivity, making this compound a subject of study in medicinal chemistry.
  • Complex Framework: The pentacyclic structure indicates a unique arrangement of carbon atoms that can lend itself to interesting chemical properties. This level of complexity is often observed in naturally occurring alkaloids and can lead to unique interactions in biological systems.
  • Potential Applications: Given the intricate structure and functional groups, this compound could have potential applications in pharmaceutical development. Researchers may investigate its activity against various biological targets.
  • Cyclic Compounds: Compounds with cyclic structures, such as this one, can exhibit unique conformational isomerisms that impact their reactivity and interaction with other molecules. Understanding these can open pathways for designing new compounds with desired properties.
  • Research Significance: As a member of a class of compounds with intriguing structures, studying this compound can provide insights into synthetic methodologies and strategies for creating complex molecules from simpler precursors.

In summary, the (1S,14S,17R)-17-ethynyl-7-(4-fluorophenyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol compound exemplifies the extraordinary variety and potential of organic compounds in the realm of chemistry, inviting further exploration and discovery.