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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...
View on PubChemRaw 3D data
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

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