Doxercalciferol
trans-(1R,3S,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
Molecular Identity
Doxercalciferol
trans-(1R,3S,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
PubChem CID: 5281107
Doxercalciferol is a hydroxy seco-steroid and synthetic vitamin D2 analogue that undergoes metabolic activation in vivo to form 1alpha,25-dihydroxyvitamin D2 (1alpha,25-(OH)2D2), a naturally occurring, biologically active form of vitamin D2. It is used to treat secondary hyperparathyroidism, a condition in which the body produces excess parathyroid hormone (PTH; a natural substance needed to control the amount of calcium in the blood) in certain people with chronic kidney disease. It has a role as a provitamin, a bone density conservation agent and a prohormone. It is a vitamin D and a hydroxy seco-steroid.
2D Structure
Properties
C28H44O2
Molecular Formula
412.60
Molecular Weight
g/mol
412.3341
Exact Mass
Da
6.3
XLogP
Above Lipinski threshold
40.5
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
2
H-Bond Acceptors
712
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Doxercalciferol54573-75-0Hectorol1-Hydroxyergocalciferol1alpha-Hydroxyergocalciferol1alpha-hydroxyvitamin D21-alpha-Hydroxyvitamin D21-alpha-hydroxyergocalciferolDoxercalciferolum3DIZ9LF5Y9(1S,3R,5Z,7E,22E)-9,10-Secoergosta-5,7,10,22-tetraene-1,3-diol(1R,3S,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-diolTSA-840GZ427397CHEBI:4712
Data from PubChem (NCBI)
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