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Chemical structure of Ercalcidiol-d3

GC63319

Ercalcidiol-d3

Also known as (1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-deuterioethylidene]-4-(dideuteriomethylidene)cyclohexan-1-ol

Ercalcidiol-d3 (25-hydroxy Vitamin D2-d3) is the deuterium labeled Ercalcidiol

ChemicalCAS1217467-39-4MW415.67FormulaC28H41D3O2
CAS number
1217467-39-4
Molecular weight
415.67
Formula
C28H41D3O2
Solubility
DMSO ： 100 mg/mL (240·58 mM; Need ultrasonic); DMSO ： 100 mg/mL (240·58 mM; Need ultrasonic)
InChIKey
KJKIIUAXZGLUND-ABHIMYCLSA-N
Catalogue number
GC63319
Brand
GLPBIO
Computed properties PubChem CID 71310751 · XLogP 6 · TPSA 40.5 Ų · H-bond donors 2
XLogP
6
TPSA
40.5 Ų
H-bond donors
2
H-bond acceptors
2
Rotatable bonds
5
Heavy atoms
30

SMILES [2H]C(=C/1CC[C@@H](C\C1=C(\[2H])/C=C/2\CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)C=C[C@H](C)C(C)(C)O)C)O)[2H]

Computed descriptors from PubChem (CID 71310751), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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