Falecalcitriol - Moligand™, ≥98% , Agonist of Vitamin D receptor, CAS No.83805-11-2, Agonist of Vitamin D receptor

CAS: 83805-11-2 Cat. No.: F127396 Molecular Weight: 524.58 PubChem CID: 5282190

GRADE & PURITY Moligand™, ≥98%

Synonyms

Hornel | Falecalcitol | (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Falecalcitriol(Fulstan; Hornel) is an analog of calcitriol; has a higher potency both in vivo and in vitro systems, and longer duration of action in vivo.

Specifications

Synonyms

Hornel | Falecalcitol | (1R, 3S, 5Z)-5-[(2E)-2-[(1R, 3aS, 7aR)-7a-methyl-1-[(2R)-7, 7, 7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]-2, 3, 3a, 5, 6, 7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1, 3-diol

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Falecalcitriol is an analog of calcitriol. It has a higher potency both in vivo and in vitro systems, and longer duration of action in vivo.

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

AGONIST

Mechanism of action

Agonist of Vitamin D receptor

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(CCCC(C(F)(F)F)(C(F)(F)F)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C
• IUPAC Name: (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• InChIKey: XPYGGHVSFMUHLH-UUSULHAXSA-N
• INCHI: 1S/C27H38F6O3/c1-16(6-4-13-25(36,26(28,29)30)27(31,32)33)21-10-11-22-18(7-5-12-24(21,22)3)8-9-19-14-20(34)15-23(35)17(19)2/h8-9,16,20-23,34-36H,2,4-7,10-15H2,1,3H3/b18-8+,19-9-/t16-,20-,21-,22+,23+,24-/m1/s1
• Isomeric SMILES: C[C@H](CCCC(C(F)(F)F)(C(F)(F)F)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C
• PubChem CID: 5282190
• Molecular Weight: 524.58

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Vitamin D and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Vitamin D and derivatives
• Alternative Parents: Triterpenoids Tertiary alcohols Secondary alcohols Fluorohydrins Cyclic alcohols and derivatives Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Triterpenoid - Tertiary alcohol - Cyclic alcohol - Secondary alcohol - Halohydrin - Fluorohydrin - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Alcohol - Aliphatic homopolycyclic compound
• Description: 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: Vitamin D3 and derivatives

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

Associated Targets(Human)

VDR Tclin Vitamin D3 receptor (0 Activities)

Discover Target: VDR

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO
• Sensitivity: Light sensitive
• Molecular Weight: 524.600 g/mol
• XLogP3: 6.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 524.273 Da
• Monoisotopic Mass: 524.273 Da
• Topological Polar Surface Area: 60.700 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 860.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1