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Chemical structure of Calcifediol monohydrate

GC16720

Calcifediol monohydrate

Also known as (1S,3Z)-3-[(2E)-2-[(1R,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;hydrate

Calcifediol monohydrate (25-hydroxy Vitamin D3 monohydrate; 25(OH)D3) is a potent ligand for the vitamin D receptor (VDR) with gene regulatory and anti-proliferative properties, and functions as a vitamin D supplement and a VDR antagonist

ChemicalCAS63283-36-3MW418.65FormulaC27H46O3
CAS number
63283-36-3
Molecular weight
418.65
Formula
C27H46O3
Solubility
DMSO ： 50 mg/mL (119·43 mM);Soluble in Chloroform
InChIKey
WRLFSJXJGJBFJQ-TYYIMESOSA-N
Catalogue number
GC16720
Brand
GLPBIO
Computed properties PubChem CID 5282368 · TPSA 41.5 Ų · H-bond donors 3 · H-bond acceptors 3
TPSA
41.5 Ų
H-bond donors
3
H-bond acceptors
3
Rotatable bonds
6
Heavy atoms
30

SMILES C[C@H](CCCC(C)(C)O)[C@H]1CCC\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C.O

Computed descriptors from PubChem (CID 5282368), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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