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Chemical structure of Impurity of Doxercalciferol

GC36303

Impurity of Doxercalciferol

Also known as cis-(1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

Impurity of Doxercalciferol is an impurity of doxercalciferol, which is a synthetic analog of ergocalciferol (vitamin D2), used as a drug for secondary hyperparathyroidism and metabolic bone disease, and it suppresses parathyroid synthesis and secretion

ChemicalCAS127516-23-8MW412.65FormulaC28H44O2
CAS number
127516-23-8
Molecular weight
412.65
Formula
C28H44O2
Solubility
DMSO ： 100 mg/mL (242·34 mM; Need ultrasonic)
InChIKey
HKXBNHCUPKIYDM-BLKIPSJVSA-N
Catalogue number
GC36303
Brand
GLPBIO
Computed properties PubChem CID 21767860 · XLogP 6.3 · TPSA 40.5 Ų · H-bond donors 2
XLogP
6.3
TPSA
40.5 Ų
H-bond donors
2
H-bond acceptors
2
Rotatable bonds
5
Heavy atoms
30

SMILES C[C@H](/C=C/[C@H](C)C(C)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

Computed descriptors from PubChem (CID 21767860), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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