Calcifediol monohydrate - ≥98% , Vitamin D receptor agonist, CAS No.63283-36-3, Vitamin D receptor agonist

CAS: 63283-36-3 Cat. No.: H114379 Molecular Weight: 418.65 EC Number: 621-370-5 PubChem CID: 6441383

GRADE & PURITY ≥98%

Synonyms

Calcifediol hydrate | Q27286305 | BBL027710 | EINECS 203-206-0 | CALCIFEDIOL [USAN] | P6YZ13C99Q | (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohex

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

Calcifediol hydrate | Q27286305 | BBL027710 | EINECS 203-206-0 | CALCIFEDIOL [USAN] | P6YZ13C99Q | (1S, 3Z)-3-[(2E)-2-[(1R, 3aS, 7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2, 3, 3a, 5, 6, 7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohex

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Cholecalciferol is an inactive form of vitamin D3 which undergoes various levels of hydroxylation to form active vitamin D3 analogs. 1α-Hydroxyvitamin D3 (alfacalcidol) is a synthetic analog that is metabolized to 1, 25-dihydroxycholecalciferol, the biolog

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Action Type

AGONIST

Mechanism of action

Vitamin D receptor agonist

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504764194
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764194
• Canonical Smiles: CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C.O
• IUPAC Name: (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;hydrate
• InChIKey: WRLFSJXJGJBFJQ-WPUCQFJDSA-N
• INCHI: 1S/C27H44O2.H2O/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29;/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3;1H2/b21-11+,22-12-;/t20-,23+,24-,25+,27-;/m1./s1
• Isomeric SMILES: C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C.O
• PubChem CID: 6441383
• Molecular Weight: 418.65

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 Cyclic alcohols and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Triterpenoid - Tertiary alcohol - Cyclic alcohol - Secondary alcohol - Organic oxygen compound - Organic oxide - 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: 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

Associated Targets(non-human)

CTSL Cathepsin L (58 Activities)

Discover Target: CTSL

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

Mus musculus (284745 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 418.700 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 418.345 Da
• Monoisotopic Mass: 418.345 Da
• Topological Polar Surface Area: 41.500 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 655.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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: 2

XLogP3

References

1. Ziqi Liang, Qiao Zhou, Yicheng Li, Xiaoqing Liu, Yiwen Shen, Jian Tian, Xiaolu Wang, Xing Qin, Yuan Wang, Huiying Luo, Xiaojun Yang, Bin Yao, Tao Tu.  (2025)  Efficient C25-Hydroxylation of Vitamin D3 Utilizing an Artificial Self-Sufficient Whole-Cell Cytochrome P450 Biocatalyst.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:40112285] [10.1021/acs.jafc.4c12356]