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Calcipotriol

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Identification
Molecular formula
C27H40O3
CAS number
112965-21-6
IUPAC name
3-[2-[1-(5-hydroxy-1,5-dimethyl-hexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexanol
State
State

At room temperature, calcipotriol exists as a solid compound, typically appearing as white or off-white crystals.

Melting point (Celsius)
166.00
Melting point (Kelvin)
439.15
Boiling point (Celsius)
628.90
Boiling point (Kelvin)
902.05
General information
Molecular weight
412.62g/mol
Molar mass
412.6360g/mol
Density
1.2000g/cm3
Appearence

Calcipotriol appears as a white or off-white crystalline substance. It is sparingly soluble in water but can dissolve in ethanol and propylene glycol, giving it specific utility in pharmaceutical formulations, particularly topical applications.

Comment on solubility

Solubility Insights for C27H40O3

The compound 3-[2-[1-(5-hydroxy-1,5-dimethyl-hexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexanol, with the chemical formula C27H40O3, exhibits intriguing solubility characteristics due to its complex structure. The solubility of this compound can be influenced by several factors:

  • Molecular Weight: With a relatively high molecular weight, solubility in water is typically low.
  • Hydrophilicity vs. Hydrophobicity: The presence of hydroxyl groups enhances the hydrophilic quality, promoting some degree of solubility in polar solvents.
  • Nonpolar Structures: The extensive hydrocarbon backbone often leads to higher solubility in organic solvents, such as ethanol, acetone, or chloroform.
  • pH Dependence: Solubility may vary with changes in pH, particularly for compounds containing ionizable functional groups.

In general, one can expect that:

  1. The compound is poorly soluble in water.
  2. It shows better solubility in organic solvents.
  3. Interactions with other compounds or solutes can modify solubility profiles.

Understanding the solubility of this compound is crucial for applications in pharmacology and material science, where solubility plays a key role in bioavailability and processing.

Interesting facts

Interesting Facts about 3-[2-[1-(5-hydroxy-1,5-dimethyl-hexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexanol

This compound is a fascinating example of complex organic chemistry, showcasing the intricate interactions of various functional groups. Here are some notable facts:

  • Multi-Functional Structure: The molecule features multiple functional groups, including alcohols and alkenes, which contribute to its potential reactivity. This variety allows for diverse chemical transformations.
  • Natural Product Inspiration: Compounds with similar structures are often found in nature, indicating that this compound could have potential biological activity, making it a candidate for pharmaceutical exploration.
  • Chirality Matters: The presence of stereocenters in the compound implies that it can exist as different isomers. Each isomer might exhibit distinct physical and chemical properties, which is crucial in drug development.
  • Applications: Due to its complex structure, there is potential for this compound to be utilized in organic synthesis or as an intermediate in the creation of more complex molecules, particularly in the fields of medicinal chemistry and material science.
  • Research Potential: Understanding the interactions of this compound at a molecular level can lead to novel insights in fields like drug design, where specific structural features are necessary for efficacy.

As with any compound, the journey of research and discovery is never-ending. "The exploration of chemical compounds not only unravels their secrets but also opens doors to unforeseen innovations in science."

By diving into the world of this compound, chemists can uncover trends in molecular behavior and the underlying principles of various chemical processes.

Synonyms
3-Epi-25-Hydroxyvitamin D3
73809-05-9
19356-17-3
3-[2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
(S,E)-3-((E)-2-((1R,3aS,7aR)-1-((R)-6-hydroxy-6-methylheptan-2-yl)-7a-methylhexahydro-1H-inden-4(2H)-ylidene)ethylidene)-4-methylenecyclohexanol
1233749-00-2
MSK1582_C
DTXSID90860236
AKOS032960352
DB-044830
9,10-Secocholesta-5,7,10-triene-3,25-diol
Q27216062
(1S,3Z)-3-[(2E)-2-[(1R,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
3-[2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-1-cyclohexanol
3-{2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol
3-epi-25-Hydroxy vitamin D3; (?R,1R,3aS,4E,7aR)-Octahydro-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylenecyclohexylidene]ethylidene]-?,?,?,7a-tetramethyl-H-indene-1-pentanol; (3?,5Z,7E)-9,10-Seco-cholesta-5,7,10(19)-triene-3,25-diol; 3-epi-25-Hydroxyvitamin D3;