Skip to the beginning of the images gallery

Atocalcitol - 98%, high purity , CAS No.302904-82-1

COA

Grade & Purity:

≥98%

Cas Number: 302904-82-1
Molecular Weight: 494.71
PubChem CID: 6445225

In stock

Item Number

A646565

Grouped product items
SKU	Size	Availability	Price
A646565-1mg	1mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$750.90
A646565-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,950.90
A646565-10mg	10mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$3,250.90

View related series

VD/VDR (83) Vitamin D Related/Nuclear Receptor (907)

Basic Description

Synonyms	HY-32346 \| (1S,3R,5Z,7E,20R)-20-(3-(2-HYDROXYPROPAN-2-YL)BENZYLOXYMETHYL)-9,10-SECOPREGNA-5,7,10(19)-TRIENE-1.ALPHA.,3GB-DIOL \| Atocalcitol [INN] \| AC-8890 \| (1S,3R,5Z,7E,20R)-20-(3-(2-Hydroxypropan-2-yl)benzyloxymethyl)-9,10-secopregna-5,7,10(19)-triene-
Specifications & Purity	≥98%
Biochemical and Physiological Mechanisms	Atocalcitol, a vitamin D3 analogue, is used in the study for psoriasis.
Storage Temp	Protected from light,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.
Product Description	Atocalcitol, a vitamin D3 analogue, is used in the study for psoriasis. Form:Solid

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 Phenylpropanes Benzylethers Tertiary alcohols Secondary alcohols Cyclic alcohols and derivatives Dialkyl ethers Hydrocarbon derivatives Aromatic alcohols
Molecular Framework	Aromatic homopolycyclic compounds
Substituents	Triterpenoid - Phenylpropane - Benzylether - Benzenoid - Monocyclic benzene moiety - Tertiary alcohol - Cyclic alcohol - Secondary alcohol - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Aromatic alcohol - Organooxygen compound - Alcohol - Aromatic 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
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

Names and Identifiers

IUPAC Name	(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-1-[[3-(2-hydroxypropan-2-yl)phenyl]methoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
INCHI	InChI=1S/C32H46O4/c1-21(19-36-20-23-8-6-10-26(16-23)31(3,4)35)28-13-14-29-24(9-7-15-32(28,29)5)11-12-25-17-27(33)18-30(34)22(25)2/h6,8,10-12,16,21,27-30,33-35H,2,7,9,13-15,17-20H2,1,3-5H3/b24-11+,25-12-/t21-,27+,28+,29-,30-,32+/m0/s1
InChIKey	CFIFSLBCJAXYTC-FJLAUVHZSA-N
Smiles	CC(COCC1=CC(=CC=C1)C(C)(C)O)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C
Isomeric SMILES	C[C@@H](COCC1=CC(=CC=C1)C(C)(C)O)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H](C4=C)O)O)C
Alternate CAS	302904-82-1
PubChem CID	6445225
Molecular Weight	494.71

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Solubility	DMSO : 25 mg/mL (50.53 mM; ultrasonic and warming and heat to 60°C)
Molecular Weight	494.700 g/mol
XLogP3	4.900
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Exact Mass	494.34 Da
Monoisotopic Mass	494.34 Da
Topological Polar Surface Area	69.900 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	841.000
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

Solution Calculators

Molarity Calculator

Determine the necessary mass, volume, or concentration for preparing a solution.

Mass

Concentration

Volume

M. Wt*

g/mol

*When preparing stock solutions, always use the batch-specific molecular weight of the product found on the vial label and the Certificate of Analysis (available online).

Dilution Calculator

Determine the dilution needed to prepare a stock solution.

Concentration 1 (C1)

Volume 1 (V1)

Concentration 2 (C2)

Volume 2 (V2)

Reconstitution Calculator

The reconstitution calculator enables you to quickly determine the volume of a reagent needed to reconstitute your vial. Just enter the mass of the reagent and the target concentration, and the calculator will do the rest.

Volume (to add to vial)

Mass (in vial)

Desired Reconstitution Concentration