Cobiprostone , Chloride channel protein 2 activator, CAS No.333963-42-1, Chloride channel protein 2 activator

CAS: 333963-42-1 Cat. No.: C671144 Peso molecular: 404.5

Synonyms

Cobiprostone | 7-[(2R,4aR,5R,7aR)-2-[(3S)-1,1-Difluoro-3-methylpentyl]-2-hydroxy-6-oxooctahydrocyclopenta[b]pyran-5-yl]heptanoic acid | COBIPROSTONE [WHO-DD] | IL870Q3Z8I | RU-8811 | Cobiprostone (USAN) | DTXSID80187025 | UNII-IL870Q3Z8I | Q27280783 | SPI

Storage

Room temperature

Specifications

Sinónimos

Cobiprostone | 7-[(2R, 4aR, 5R, 7aR)-2-[(3S)-1, 1-Difluoro-3-methylpentyl]-2-hydroxy-6-oxooctahydrocyclopenta[b]pyran-5-yl]heptanoic acid | COBIPROSTONE [WHO-DD] | IL870Q3Z8I | RU-8811 | Cobiprostone (USAN) | DTXSID80187025 | UNII-IL870Q3Z8I | Q27280783 | SPI

Condiciones de almacenamiento de almacenamiento

Room temperature

Tipo de acción

ACTIVATOR

Mecanismo de acción

Chloride channel protein 2 activator

Propiedades del producto

• ALogP: 4.4

Nombres e identificadores

• Sonrisas canónicas: CCC(C)CC(C1(CCC2C(O1)CC(=O)C2CCCCCCC(=O)O)O)(F)F
• IUPAC Name: 7-[(2R,4aR,5R,7aR)-2-[(3S)-1,1-difluoro-3-methylpentyl]-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid
• InChIKey: SDDSJMXGJNWMJY-BRHAQHMBSA-N
• INCHI: 1S/C21H34F2O5/c1-3-14(2)13-20(22,23)21(27)11-10-16-15(17(24)12-18(16)28-21)8-6-4-5-7-9-19(25)26/h14-16,18,27H,3-13H2,1-2H3,(H,25,26)/t14-,15+,16+,18+,21+/m0/s1
• Isómeros SMILES: CC[C@H](C)CC([C@]1(CC[C@H]2[C@H](O1)CC(=O)[C@@H]2CCCCCCC(=O)O)O)(F)F
• Peso molecular: 404.5
• Reaxy-Rn: 27450147
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27450147&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Fatty Acyls
      • Subclass Eicosanoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Fatty Acyls
• Subclass: Eicosanoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Prostaglandins and related compounds
• Alternative Parents: Medium-chain fatty acids Branched fatty acids Hydroxy fatty acids Heterocyclic fatty acids Halogenated fatty acids Oxanes Cyclic ketones Hemiacetals Fluorohydrins Oxacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organofluorides Alkyl fluorides
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Prostaglandin skeleton - Medium-chain fatty acid - Branched fatty acid - Halogenated fatty acid - Heterocyclic fatty acid - Hydroxy fatty acid - Fatty acid - Oxane - Fluorohydrin - Halohydrin - Hemiacetal - Ketone - Cyclic ketone - Monocarboxylic acid or derivatives - Oxacycle - Carboxylic acid - Carboxylic acid derivative - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Alkyl halide - Alkyl fluoride - Organic oxide - Organohalogen compound - Organofluoride - Organooxygen compound - Carbonyl group - Aliphatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Peso molecular: 404.500 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 11
• Exact Mass: 404.237 Da
• Monoisotopic Mass: 404.237 Da
• Topological Polar Surface Area: 83.800 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 553.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Referencias

1. Xiaohan Meng, Ze Lv, Tianzhen Jiang, Yifei Tan, Shaoyang Sun, Jianguo Feng.  (2023)  Preparation and Characterization of a Novel Artemisia Oil Packaging Film and Its Application in Mango Preservation.  Foods,  12  (15): (2969).  [PMID:37569238] [10.3390/foods12152969]

2. Shuo Wang, Liuping Fan, Yang Ni, Jinwei Li.  (2025)  Microencapsulation of high loaded algae oil powders: Spray drying of electrostatic self-assembled emulsion stabilized by SPI and cellulose nanocrystals.  FOOD HYDROCOLLOIDS,      [PMID:] [10.1016/j.foodhyd.2025.111926]

3. Wei Liang, Xiangzhen Ge, Qian Lin, Li Niu, Wenqing Zhao, Marat Muratkhan, Wenhao Li.  (2023)  Ternary composite degradable plastics based on Alpinia galanga essential oil Pickering emulsion templates: A potential multifunctional active packaging.  INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES,      [PMID:38052283] [10.1016/j.ijbiomac.2023.128580]