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Chemical structure of Calcifediol-d6 monohydrate

GC26507

Calcifediol-d6 monohydrate

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

Calcifediol d6 monohydrate is a deuterated derivative of Calcifediol monohydrate

ChemicalCAS2483831-70-3MW424.69FormulaC27H40D6O3
CAS number
2483831-70-3
Molecular weight
424.69
Formula
C27H40D6O3
InChIKey
WRLFSJXJGJBFJQ-UQNRKMJUSA-N
Catalogue number
GC26507
Brand
GLPBIO
Computed properties PubChem CID 162641847 · 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 [2H]C([2H])([2H])C(CCC[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C)(C([2H])([2H])[2H])O.O

Computed descriptors from PubChem (CID 162641847), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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