Pefcalcitol
2-[(1S)-1-[(3aS,4E,7aS)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]-N-(2,2,3,3,3-pentafluoropropyl)acetamide
Molecular Identity
Pefcalcitol
2-[(1S)-1-[(3aS,4E,7aS)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]-N-(2,2,3,3,3-pentafluoropropyl)acetamide
PubChem CID: 16122802
2D Structure
Properties
C26H34F5NO4
Molecular Formula
519.50
Molecular Weight
g/mol
519.2408
Exact Mass
Da
3.5
XLogP
Drug-like (Lipinski: < 5)
78.8
TPSA
Good oral absorption (< 140 A²)
3
H-Bond Donors
9
H-Bond Acceptors
954
Complexity
SMILES
Canonical SMILES
SMILES: CC(C1=CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)OCC(=O)NCC(C(F)(F)F)(F)FIsomeric SMILES
SMILES: C[C@@H](C1=CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)OCC(=O)NCC(C(F)(F)F)(F)FSynonyms(20)
Pefcalcitol381212-03-9M518101KT5224XSHW2-(((1S,3R,5z,7E,20S)-1,3-dihydroxy-9,10-secopregna-5,7,10(19),16-tetraen-20-yl)oxy)-N-(2,2,3,3,3-pentafluoropropyl)acetamide2-[(1S)-1-[(3aS,4E,7aS)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]-N-(2,2,3,3,3-pentafluoropropyl)acetamideM5181M-5181Acetamide, 2-((1S)-1-((3aS,7E,7as)-7-((2Z)-((3S,5R)-3,5-dihydroxy-2-methylenecyclohexylidene)ethylidene)-3a,4,5,6,7,7a-hexahydro-3a-methyl-1H-inden-3-yl)ethoxy)-N-(2,2,3,3,3-pentafluoropropyl)-M-518101Pefcalcitol [INN]Pefcalcitol [USAN:INN]UNII-KT5224XSHWPEFCALCITOL [JAN]PEFCALCITOL [USAN]
Data from PubChem (NCBI)
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