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Chemical structure of Calcitriol D6

GC35589

Calcitriol D6

Also known as trans-(1R,3S,5Z)-5-[(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-methylidenecyclohexane-1,3-diol

Calcitriol D6 is the deuterium labeled Calcitriol

ChemicalCAS78782-99-7MW422.67FormulaC27H38D6O3
CAS number
78782-99-7
Molecular weight
422.67
Formula
C27H38D6O3
Solubility
DMSO ： 50 mg/mL (118·30 mM; Need ultrasonic)
InChIKey
GMRQFYUYWCNGIN-HLEVXKMQSA-N
Catalogue number
GC35589
Brand
GLPBIO
Computed properties PubChem CID 13019073 · XLogP 5.1 · TPSA 60.7 Ų · H-bond donors 3
XLogP
5.1
TPSA
60.7 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](C[C@@H](C3=C)O)O)C)(C([2H])([2H])[2H])O

Computed descriptors from PubChem (CID 13019073), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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