Alfacalcidol
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Molecular Identity
Alfacalcidol
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
PubChem CID: 5282181
Alfacalcidol is a member of the class of D3 vitamins that is calciol in which the hydrogen at the 1alpha position is replaced by a hydroxy group. It is an active metabolite of cholecalciferol, which performs important functions in regulation of the calcium balance and the bone metabolism. It has a role as a bone density conservation agent. It is a diol, a seco-cholestane, a hydroxycalciol and a member of D3 vitamins. It is functionally related to a calciol.
2D Structure
Properties
C27H44O2
Molecular Formula
400.60
Molecular Weight
g/mol
400.3341
Exact Mass
Da
6.8
XLogP
Above Lipinski threshold
40.5
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
2
H-Bond Acceptors
643
Complexity
SMILES
Canonical SMILES
SMILES: CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)CIsomeric SMILES
SMILES: C[C@H](CCCC(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)CSynonyms(20)
alfacalcidol41294-56-81-HydroxycholecalciferolAlphacalcidol1alpha-Hydroxyvitamin D3AlfarolEinsAlpha1-Hydroxyvitamin D31alpha-HydroxycholecalciferolAlsiodolOxydevitBondiolalpha-CalcidolOne-AlphaEtalpha
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Alfacalcidol
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