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    Technical details about Pefcalcitol, learn more about the structure, uses, toxicity, action, side effects and more

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    Pefcalcitol

    ACTIVE PHARMA INGREDIENTS

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    2D Structure
    Also known as: 381212-03-9, M518101, Kt5224xshw, M5181, M-5181, 2-(((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)acetamide
    Molecular Formula
    C26H34F5NO4
    Molecular Weight
    519.5  g/mol
    InChI Key
    SVCSMAZYWOQCBW-NVJMFHFGSA-N
    FDA UNII
    KT5224XSHW
    Pefcalcitol has been investigated for the basic science of Psoriasis.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    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
    2.1.2 InChI
    InChI=1S/C26H34F5NO4/c1-15-18(11-19(33)12-22(15)34)7-6-17-5-4-10-24(3)20(8-9-21(17)24)16(2)36-13-23(35)32-14-25(27,28)26(29,30)31/h6-8,16,19,21-22,33-34H,1,4-5,9-14H2,2-3H3,(H,32,35)/b17-6+,18-7-/t16-,19+,21-,22-,24+/m0/s1
    2.1.3 InChI Key
    SVCSMAZYWOQCBW-NVJMFHFGSA-N
    2.1.4 Canonical SMILES
    CC(C1=CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)OCC(=O)NCC(C(F)(F)F)(F)F
    2.1.5 Isomeric 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)F
    2.2 Other Identifiers
    2.2.1 UNII
    KT5224XSHW
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 381212-03-9

    2. M518101

    3. Kt5224xshw

    4. M5181

    5. M-5181

    6. 2-(((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)acetamide

    7. Acetamide, 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)-

    8. M-518101

    9. 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

    10. Pefcalcitol [inn]

    11. Pefcalcitol [usan:inn]

    12. Unii-kt5224xshw

    13. Pefcalcitol [jan]

    14. Pefcalcitol [usan]

    15. Pefcalcitol [who-dd]

    16. M 518101

    17. Pefcalcitol (jan/usan/inn)

    18. Schembl2677532

    19. Chembl3989862

    20. Dtxsid701098518

    21. Db11786

    22. M-5180

    23. Hy-19911

    24. Cs-0016943

    25. J3.665.950e

    26. D10565

    27. Q27282425

    28. 2-[(1s)-1-[(3as,7as)-7-[(7e)-2-[(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)acetamide

    2.4 Create Date
    2007-06-26
    3 Chemical and Physical Properties
    Molecular Weight 519.5 g/mol
    Molecular Formula C26H34F5NO4
    XLogP33.5
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count7
    Exact Mass519.24079938 g/mol
    Monoisotopic Mass519.24079938 g/mol
    Topological Polar Surface Area78.8 Ų
    Heavy Atom Count36
    Formal Charge0
    Complexity955
    Isotope Atom Count0
    Defined Atom Stereocenter Count5
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count2
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1