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25-Hydroxyvitamin D3-[d6] Monohydrate

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General Information
Catalog: BLP-006511
CAS: 2483831-70-3
Molecular Formula: C27H38D6O2.H2O
Molecular Weight: 424.69

Chemical Structure

Description	25-Hydroxyvitamin D3-[d6] Monohydrate is the labelled hydrate of Calcifediol, which is a major circulating metabolite of vitamin D3 and acts as a competitive inhibitor.
Synonyms	25-Hydroxyvitamin D3-26,26,26,27,27,27-d6 Monohydrate; Calcifediol-d6 monohydrate; 25-Hydroxycholecalciferol-d6 monohydrate; (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol-d6 hydrate
IUPAC Name	(1S,3Z)-3-[(2E)-2-[(7aR)-7a-methyl-1-[(2R)-7,7,7-trideuterio-6-hydroxy-6-(trideuteriomethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;hydrate
Related CAS	63283-36-3 (unlabelled) 19356-17-3 (unlabelled anhydrous)
Canonical SMILES	CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C.O
InChI	InChI=1S/C27H44O2.H2O/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29;/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3;1H2/b21-11+,22-12-;/t20-,23+,24?,25?,27-;/m1./s1/i3D3,4D3;
InChI Key	WRLFSJXJGJBFJQ-DZAJWRDGSA-N
Purity	97% by CP; 98% atom D
Solubility	Soluble in Ethanol
Appearance	Powder
Storage	Store at -20°C