Pefcalcitol , Vitamin D receptor agonist, CAS No.381212-03-9, Vitamin D receptor agonist

CAS: 381212-03-9 Cat. No.: P671131 Peso molecular: 519.5 PubChem CID: 16122802

Synonyms

Pefcalcitol | m-5180 | UNII-KT5224XSHW | 2-(((1S,3R,5z,7E,20S)-1,3-dihydroxy-9,10-secopregna-5,7,10(19),16-tetraen-20-yl)oxy)-N-(2,2,3,3,3-pentafluoropropyl)acetamide | SCHEMBL2677532 | KT5224XSHW | D10565 | PEFCALCITOL [WHO-DD] | 2-[(1S)-1-[(3aS,4E,7aS)-

Storage

Room temperature

Specifications

Sinónimos

Pefcalcitol | m-5180 | UNII-KT5224XSHW | 2-(((1S, 3R, 5z, 7E, 20S)-1, 3-dihydroxy-9, 10-secopregna-5, 7, 10(19), 16-tetraen-20-yl)oxy)-N-(2, 2, 3, 3, 3-pentafluoropropyl)acetamide | SCHEMBL2677532 | KT5224XSHW | D10565 | PEFCALCITOL [WHO-DD] | 2-[(1S)-1-[(3aS, 4E, 7aS)-

Condiciones de almacenamiento de almacenamiento

Room temperature

Tipo de acción

AGONIST

Mecanismo de acción

Vitamin D receptor agonist

Propiedades del producto

• ALogP: 3.5

Nombres e identificadores

• Sonrisas canónicas: CC(C1=CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)OCC(=O)NCC(C(F)(F)F)(F)F
• IUPAC Name: 2-[(1S)-1-[(3aS,4E,7aS)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]-N-(2,2,3,3,3-pentafluoropropyl)acetamide
• InChIKey: SVCSMAZYWOQCBW-NVJMFHFGSA-N
• INCHI: 1S/C26H34F5NO4/c1-15-18(11-19(33)12-22(15)34)7-6-17-5-4-10-24(3)20(8-9-21(17)24)16(2)36-13-23(35)32-14-25(27,28)26(29,30)31/h6-8,16,19,21-22,33-34H,1,4-5,9-14H2,2-3H3,(H,32,35)/b17-6+,18-7-/t16-,19+,21-,22-,24+/m0/s1
• Isómeros SMILES: C[C@@H](C1=CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)OCC(=O)NCC(C(F)(F)F)(F)F
• PubChem CID: 16122802
• Peso molecular: 519.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Steroids and steroid derivatives
      • Subclass Vitamin D and derivatives

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Steroids and steroid derivatives
• Subclass: Vitamin D and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Vitamin D and derivatives
• Alternative Parents: Triterpenoids Secondary carboxylic acid amides Secondary alcohols Cyclic alcohols and derivatives Dialkyl ethers Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Triterpenoid - Cyclic alcohol - Carboxamide group - Secondary alcohol - Secondary carboxylic acid amide - Carboxylic acid derivative - Dialkyl ether - Ether - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Organic nitrogen compound - Organic oxygen compound - Alcohol - Carbonyl group - Alkyl halide - Hydrocarbon derivative - Organic oxide - Aliphatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as vitamin d and derivatives. These are compounds containing a secosteroid backbone, usually secoergostane or secocholestane.
• 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