Tacalcitol monohydrate - CAS 93129-94-3
Catalog number: 93129-94-3
Category: Inhibitor
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Molecular Formula:
C27H46O4
Molecular Weight:
434.65
COA:
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Targets:
VD/VDR
Description:
Tacalcitol monohydrate is a VDR-like Receptor promotes normal bone development by regulating calcium. It modulates immunological and inflammatory processes and induces nerve growth factor production in epidermal keratinocytes.
Purity:
>98%
Synonyms:
1,24(R)-Dihydroxyvitamin D3, monohydrate
MSDS:
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InChIKey:
UCLYOJXQGOXQKJ-XXBHHXRKSA-N
InChI:
InChI=1S/C27H44O3.H2O/c1-17(2)25(29)13-8-18(3)23-11-12-24-20(7-6-14-27(23,24)5)9-10-21-15-22(28)16-26(30)19(21)4;/h9-10,17-18,22-26,28-30H,4,6-8,11-16H2,1-3,5H3;1H2/b20-9+,21-10-;/t18-,22-,23-,24+,25-,26+,27-;/m1./s1
Canonical SMILES:
CC(C)C(CCC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)O.O
1.Dimer and superstructure of the active form of a vitamin D3; 1 alpha,24(R)dihydroxy-vitamin D3 monohydrate, C27O3H44.H2O.
Koyano K1, Saitoh Y, Oshida J, Takimoto-Kamimura M. Chem Pharm Bull (Tokyo). 2001 Mar;49(3):305-11.
The crystals of 1alpha24(R)dihydroxy-vitamin D3 monohydrate, C27O3H44.H2O are orthorhombic in the space group P2(1)2(1)2(1) with cell dimensions a=25.719, b=42.572, c=9.851A and Z=16. The asymmetric unit consists of two subunits with b/8, and each subunit contains a dimer in which two molecules are hydrogen-bonded through water molecules into non-crystallographical symmetry of C2. The two-fold axes are the straight lines, x=1/2, z=0.256 and x=1/2, z=0.623. The two dimers are the same in the rigid ring part, but differ in the conformation of the flexible chains. The dimers further make C2 symmetry between the rigid ring parts to form a superstructure, and the two-fold axis of the straight line, y=1/8, z=0.435 goes through a point that is a little apart from the hypercenter (1/2, 1/8, 1/2). The structure was solved by integrated Patterson and direct methods and refined on Fo2 under restraints. The final R1 is 0.228 on Fo for 1623 reflections with Fo>3sigma, resolutions 1.
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CAS 93129-94-3 Tacalcitol monohydrate

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