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Calcipotriol (monohydrate)

CAT: 0804-HY-10001A-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-10001A-01Size:5 mg
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Description
Calcipotriol monohydrate is a synthetic VitD3 analogue with a high affinity for the vitamin D receptor.
CAS Number
147657-22-5
UNSPSC
12352211
Hazard Statement
H300
Target
VD/VDR
Type
Reference compound
Related Pathways
Vitamin D Related/Nuclear Receptor
Applications
COVID-19-immunoregulation
Field of Research
Cancer; Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/Calcipotriol-monohydrate.html
Purity
99.95
Solubility
DMSO : 100 mg/mL (ultrasonic) |Ethanol : 100 mg/mL (ultrasonic)
Smiles
O[C@H](C/1=C)C[C@H](O)CC1=C\C=C2[C@@](CC[C@@H]3[C@@H](/C=C/[C@@H](O)C4CC4)C)([H])[C@]3(C)CCC\2.O
Molecular Formula
C27H42O4
Molecular Weight
430.62
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.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C (Powder, protect from light, stored under nitrogen)
Scientific Category
Reference compound1
Clinical Information
Launched

Chemical Information

Calcipotriene hydrate

Calcipotriol hydrate is a hydrate that is the monohydrate form of calcipotriol. It is used in combination with betamethasone dipropionate, a corticosteroid, for the topical treatment of plaque psoriasis in adult patients. It has a role as an antipsoriatic. It contains a calcipotriol.

CAS Number147657-22-5
PubChem CID49800068
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;hydrate
Molecular FormulaC27H42O4
Molecular Weight430.6
Topological Polar Surface Area61.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count31
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.O
InChI
InChI=1S/C27H40O3.H2O/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;1H2/b13-6+,19-7+,21-10-;/t17-,22-,23-,24+,25-,26+,27-;/m1./s1
InChIKey
XBKHACNRWFKJNC-MANNPBRJSA-N
Chemical Structure
2D Structure
2D structure of Calcipotriene hydrate
CAS: 147657-22-5
CID: 49800068
Formula: C27H42O4
MW: 430.6
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight430.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass430.30830982
Monoisotopic Mass430.30830982
Topological Polar Surface Area61.7 Ų
Heavy Atom Count31
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 Count2
Compound Is CanonicalizedYes