Paricalcitol
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
Molecular Identity
Paricalcitol
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
PubChem CID: 5281104
Paricalcitol is a seco-cholestane and a hydroxy seco-steroid. It has a role as an antiparathyroid drug. It is functionally related to a vitamin D2.
2D Structure
Properties
C27H44O3
Molecular Formula
416.60
Molecular Weight
g/mol
416.3290
Exact Mass
Da
5
XLogP
Above Lipinski threshold
60.7
TPSA
Good oral absorption (< 140 A²)
3
H-Bond Donors
3
H-Bond Acceptors
676
Complexity
SMILES
Canonical SMILES
SMILES: CC(C=CC(C)C(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3)O)O)CIsomeric SMILES
SMILES: C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C[C@@H](C3)O)O)CSynonyms(20)
Paricalcitol131918-61-1ZemplarCompound 4951019-Nor-1alpha,25-dihydroxyvitamin D2Compound-4951019-Nor-1,25-(OH)2D2DTXSID4048640(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol(7E,22E)-19-Nor-9,10-secoergosta-5,7,22-triene-1alpha,3beta,25-triol6702D36OG5CHEBI:7931(1R,3R,7E)-17beta-[(2R,3E,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-9,10-secoestra-5,7-diene-1,3-diolDTXCID7028566paricalcitolum
Data from PubChem (NCBI)
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