Calcipotriol Monohydrate

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MedKoo CAT#: 563698

CAS#: 147657-22-5

Description: Calcipotriol Monohydrate is a vitamin D analog, coactivating vitamin D receptor/RXRα and vitamin D receptor/RXRβ heterodimers.


Chemical Structure

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Calcipotriol Monohydrate
CAS# 147657-22-5

Theoretical Analysis

MedKoo Cat#: 563698
Name: Calcipotriol Monohydrate
CAS#: 147657-22-5
Chemical Formula: C27H42O4
Exact Mass: 430.3083
Molecular Weight: 430.62
Elemental Analysis: C, 75.31; H, 9.83; O, 14.86

Price and Availability

This product is not in stock, which may be available by custom synthesis. For cost-effective reason, minimum order is 1g (price is usually high, lead time is 2~3 months, depending on the technical challenge). Quote less than 1g will not be provided. To request quote, please email to sales @medkoo.com or click below button.
Note: Price will be listed if it is available in the future.

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Synonym: Calcipotriol Monohydrate; Calcipotriene;

IUPAC/Chemical Name: (1R,3S,Z)-5-(2-((1R,3aS,7aR,E)-1-((2R,5S,E)-5-cyclopropyl-5-hydroxypent-3-en-2-yl)-7a-methyloctahydro-4H-inden-4-ylidene)ethylidene)-4-methylenecyclohexane-1,3-diol hydrate

InChi Key: XBKHACNRWFKJNC-MANNPBRJSA-N

InChi Code: 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

SMILES Code: C[C@@H]([C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=C3C[C@H](C[C@@H](C/3=C)O)O)/C=C/[C@H](C4CC4)O.O

Appearance: Solid powder

Purity: >98% (or refer to the Certificate of Analysis)

Shipping Condition: Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.

Storage Condition: Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).

Solubility: Soluble in DMSO

Shelf Life: >3 years if stored properly

Drug Formulation: This drug may be formulated in DMSO

Stock Solution Storage: 0 - 4 C for short term (days to weeks), or -20 C for long term (months).

HS Tariff Code: 2934.99.03.00

Preparing Stock Solutions

The following data is based on the product molecular weight 430.62 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.

Recalculate based on batch purity %
Concentration / Solvent Volume / Mass 1 mg 5 mg 10 mg
1 mM 1.15 mL 5.76 mL 11.51 mL
5 mM 0.23 mL 1.15 mL 2.3 mL
10 mM 0.12 mL 0.58 mL 1.15 mL
50 mM 0.02 mL 0.12 mL 0.23 mL

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1: Hassib ST, Mahrouse MA, Elkady EF, Sayed RM. Simultaneous HPLC Determination of Betamethasone Esters-Containing Mixtures: Analysis of Their Topical Preparations. J Chromatogr Sci. 2018 May 24. doi: 10.1093/chromsci/bmy047. [Epub ahead of print] PubMed PMID: 29800112.

2: Lee JH, Park CJ, Kim TY, Choe YB, Kim NI, Song HJ, Youn JI, Youn SW, Choi JH, Kim KJ. Optimal maintenance treatment with calcipotriol/betamethasone dipropionate gel in Korean patients with psoriasis vulgaris: a multicentre randomized, controlled clinical trial. J Eur Acad Dermatol Venereol. 2017 Mar;31(3):483-489. doi: 10.1111/jdv.13865. Epub 2016 Oct 10. PubMed PMID: 27723134.

3: Pietraszek A, Malińska M, Chodyński M, Martynow J, Krupa M, Maruszak W, Woźniak K, Kutner A. Synthesis and crystal structure of anhydrous analog of 1,25-dihydroxyvitamin d3. J Pharm Sci. 2013 Nov;102(11):3925-31. doi: 10.1002/jps.23701. Epub 2013 Aug 14. PubMed PMID: 23946154.

4: Tomillero A, Moral MA. Gateways to clinical trials. Methods Find Exp Clin Pharmacol. 2009 Apr;31(3):183-226. PubMed PMID: 19536362.

5: Tomillero A, Moral MA. Gateways to clinical trials. Methods Find Exp Clin Pharmacol. 2008 Oct;30(8):643-72. PubMed PMID: 19088949.