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Calcipotriol (Standard)

CAT: 0804-HY-10001R-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-10001R-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Calcipotriol (Standard) is the analytical standard of Calcipotriol. This product is intended for research and analytical applications. Calcipotriol is a synthetic VitD3 analogue with a high affinity for the vitamin D receptor.
CAS Number
112965-21-6
Product Name Alternative
MC 903 (Standard) ; Calcipotriene (Standard)
UNSPSC
12352211
Hazard Statement
H300
Target
Reference Standards; VD/VDR
Type
Reference Standards
Related Pathways
Others; Vitamin D Related/Nuclear Receptor
Field of Research
Inflammation/Immunology; Cancer
Assay Protocol
https://www.medchemexpress.com/calcipotriol-standard.html
Purity
99.43
Smiles
C=C1[C@H](C[C@@H](C/C1=C/C=C2[C@]3([C@@](C)([C@H](CC3)[C@@H](/C=C/[C@H](C4CC4)O)C)CCC/2)[H])O)O
Molecular Formula
C27H40O3
Molecular Weight
412.60
Precautions
H300
References & Citations
[1]Sakabe JI, et al. Calcipotriol Increases hCAP18 mRNA Expression but Inhibits Extracellular LL37 Peptide Production in IL-17/IL-22-stimulated Normal Human Epidermal Keratinocytes. Acta Derm Venereol. 2014 Sep;94 (5) :512-6.|[2]Al-Jaderi Z, et al. Effects of vitamin D3, calcipotriol and FTY720 on the expression of surface molecules and cytolytic activities of human natural killer cells and dendritic cells. Toxins (Basel) . 2013 Oct 28;5 (11) :1932-47.|[3]Pommergaard HC, et al. Combination chemoprevention with diclofenac, calcipotriol and difluoromethylornithine inhibits development of non-melanoma skin cancer in mice. Anticancer Res. 2013 Aug;33 (8) :3033-9.|[4]Reinhard Bredehorst, et al. Induction of Antigen-Specific Tolerance by Peripheral Phagocytosis. US 20150283231 A1.|[5]Kaur A, et al. Nanoemulsion loaded gel for topical co-delivery of clobitasol propionate and calcipotriol in psoriasis. Nanomedicine. 2017 May;13 (4) :1473-1482.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C, sealed storage, away from light and moisture, under nitrogen
Scientific Category
Reference Standards
Clinical Information
Launched

Chemical Information

Calcipotriol

Calcipotriol is a seco-cholestane that is 26,27-cyclo-9,10-secocholesta-5,7,10,22-tetraene carrying additional hydroxy substituents at positions 1, 3 and 24. It is used (as its hydrate) in combination with betamethasone dipropionate, a corticosteroid, for the topical treatment of plaque psoriasis in adult patients. It has a role as an antipsoriatic and a drug allergen. It is a triol, a secondary alcohol, a seco-cholestane, a hydroxy seco-steroid and a member of cyclopropanes.

CAS Number112965-21-6
PubChem CID5288783
IUPAC Nametrans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Molecular FormulaC27H40O3
Molecular Weight412.6
XLogP4.3
Topological Polar Surface Area60.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity743
SMILES
C[C@H](/C=C/[C@H](C1CC1)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
InChI
InChI=1S/C27H40O3/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2/h6-7,10,13,17,20,22-26,28-30H,2,4-5,8-9,11-12,14-16H2,1,3H3/b13-6+,19-7+,21-10-/t17-,22-,23-,24+,25-,26+,27-/m1/s1
InChIKey
LWQQLNNNIPYSNX-UROSTWAQSA-N
Chemical Structure
2D Structure
2D structure of Calcipotriol
CAS: 112965-21-6
CID: 5288783
Formula: C27H40O3
MW: 412.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight412.6
XLogP34.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass412.29774513
Monoisotopic Mass412.29774513
Topological Polar Surface Area60.7 Ų
Heavy Atom Count30
Formal Charge0
Complexity743
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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