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Doxercalciferol - 98%, high purity , Vitamin D receptor agonist, CAS No.54573-75-0, Vitamin D receptor agonist
Vitamin D2analog, VDR agonist
Basic Description
Synonyms
1-Hydroxyergocalciferol | 1.alpha.-Hydroxyvitamin D2 | AKOS005146517 | DOXERCALCIFEROL [USAN] | DOXERCALCIFEROL [VANDF] | TSA-840 | D82103 | GTPL2790 | 1alpha-hydroxyvitamin D2 / 1alpha-hydroxyergocalciferol | BRN 4716774 | H05BX03 | (1R,3S,5Z)-5-[(2E)-2-
Specifications & Purity
Moligand™, ≥98%
Biochemical and Physiological Mechanisms
Vitamin D2analog that acts as a vitamin D receptor activator (VDRA).
Storage Temp
Store at -20°C
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
Vitamin D receptor agonist
Taxonomic Classification
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 Secondary alcohols Cyclic alcohols and derivatives Hydrocarbon derivatives
Molecular Framework
Aliphatic homopolycyclic compounds
Substituents
Triterpenoid - Cyclic alcohol - Secondary alcohol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - 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 D2 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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
Pubchem Sid
504763332
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504763332
IUPAC Name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
INCHI
InChI=1S/C28H44O2/c1-18(2)19(3)9-10-20(4)25-13-14-26-22(8-7-15-28(25,26)6)11-12-23-16-24(29)17-27(30)21(23)5/h9-12,18-20,24-27,29-30H,5,7-8,13-17H2,1-4,6H3/b10-9+,22-11+,23-12-/t19-,20+,24+,25+,26-,27-,28+/m0/s1
InChIKey
HKXBNHCUPKIYDM-CGMHZMFXSA-N
Smiles
CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C
Isomeric SMILES
C[C@H](/C=C/[C@H](C)C(C)C)[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
WGK Germany
3
PubChem CID
5281107
Molecular Weight
412.65
Certificates(CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
Solvent:ethanol, Max Conc. mg/mL: 20.63, Max Conc. mM: 50; Solvent:DMSO, Max Conc. mg/mL: 4.13, Max Conc. mM: 10
Sensitivity
Heat Sensitive
Melt Point(°C)
140 °C
Molecular Weight
412.600 g/mol
XLogP3
6.300
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
5
Exact Mass
412.334 Da
Monoisotopic Mass
412.334 Da
Topological Polar Surface Area
40.500 Ų
Heavy Atom Count
30
Formal Charge
0
Complexity
712.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
7
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
3
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
3
Covalently-Bonded Unit Count
1
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