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    Secalciferol

    DIGITAL CONTENT

    PharmaCompass
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    2D Structure
    Also known as: Osteo d, 24r,25-dihydroxyvitamin d3, 55721-11-4, K-dr, (24r)-hydroxycalcidiol, (24r)-24,25-dihydroxyvitamin d3
    Molecular Formula
    C27H44O3
    Molecular Weight
    416.6  g/mol
    InChI Key
    FCKJYANJHNLEEP-XRWYNYHCSA-N
    FDA UNII
    460029IUDA
    A physiologically active metabolite of VITAMIN D. The compound is involved in the regulation of calcium metabolism, alkaline phosphatase activity, and enhancing the calcemic effect of CALCITRIOL.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3R,6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol
    2.1.2 InChI
    InChI=1S/C27H44O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-25,28-30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11-/t19-,22+,23-,24+,25-,27-/m1/s1
    2.1.3 InChI Key
    FCKJYANJHNLEEP-XRWYNYHCSA-N
    2.1.4 Canonical SMILES
    CC(CCC(C(C)(C)O)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
    2.1.5 Isomeric SMILES
    C[C@H](CC[C@H](C(C)(C)O)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C
    2.2 Other Identifiers
    2.2.1 UNII
    460029IUDA
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. (24r)-24,25-dihydroxyvitamin D3

    2. 24,25 Dihydroxycholecalciferol

    3. 24,25 Dihydroxyvitamin D 3

    4. 24,25 Dihydroxyvitamin D3

    5. 24,25-dihydroxycholecalciferol

    6. 24,25-dihydroxyvitamin D 3

    7. 24,25-dihydroxyvitamin D 3, (3beta,5z,7e,24r)-isomer

    8. 24,25-dihydroxyvitamin D3

    9. 24r,25 Dihydroxycholecalciferol

    10. 24r,25-dihydroxycholecalciferol

    11. Dihydroxyvitamin D3, 24,25

    2.3.2 Depositor-Supplied Synonyms

    1. Osteo D

    2. 24r,25-dihydroxyvitamin D3

    3. 55721-11-4

    4. K-dr

    5. (24r)-hydroxycalcidiol

    6. (24r)-24,25-dihydroxyvitamin D3

    7. 24r,25-dihydroxycholecalciferol

    8. 24(r),25-dihydroxyvitamin D3

    9. 24(r),25-dihydroxycholecalciferol

    10. 24,25-dihydroxyvitamin D3

    11. Chebi:28818

    12. 460029iuda

    13. 24(r),25-(oh)2d3

    14. (3r,6r)-6-[(1r,3as,4e,7ar)-4-[(2z)-2-[(5s)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-1-yl]-2-methylheptane-2,3-diol

    15. Ncgc00161328-03

    16. (3s,5z,7e,24r)-9,10-secocholesta-5,7,10-triene-3,24,25-triol

    17. 24,25 Dihydroxyvitamin D3

    18. (24r)-24,25-dihydroxycalciol

    19. Secalciferolum

    20. (24r)-24,25-dihydroxyvitamin D3 / (24r)-24,25-dihydroxycholecalciferol

    21. (5z,7e)-(3s,24r)-9,10-seco-5,7,10(19)-cholestatriene-3,24,25-triol

    22. 40013-87-4

    23. Secalciferolum [inn-latin]

    24. 24, 25-dihydroxy Vitamin D3

    25. Unii-460029iuda

    26. Ccris 8678

    27. Secalciferol [usan:inn:ban]

    28. Osteo D (tn)

    29. C07712

    30. Ro 21-5816

    31. Dsstox_cid_1260

    32. Secalciferol [inn]

    33. Secalciferol [jan]

    34. Secalciferol [usan]

    35. Schembl3597

    36. Dsstox_rid_76045

    37. Dsstox_gsid_21260

    38. Bspbio_001409

    39. Bml2-e04

    40. Secalciferol (jan/usan/inn)

    41. Chembl1590076

    42. Dtxsid4021260

    43. (24r),25-dihydroxyvitamin D3

    44. Chebi:108603

    45. Hms1361g11

    46. Hms1791g11

    47. Hms1989g11

    48. Hms3402g11

    49. Tox21_111989

    50. Lmst03020273

    51. Mfcd00941417

    52. (3-beta,5z,7e,24r)-9,10-secocholesta-5,7,10(19)-triene-3,24,25-triol

    53. (5z,7e,24r)-9,10-secocholesta-5,7,10(19)-triene-3beta,24,25-triol

    54. 24r,25(oh)2d3

    55. Zinc100051969

    56. Cs-0929

    57. (24r)-24,25-dihydroxycholecalciferol

    58. Idi1_033879

    59. 24, 25-dihydroxycholecalciferol

    60. Ncgc00161328-01

    61. Hy-32343

    62. Cas-55721-11-4

    63. 24r,25-dihydroxyvitamin D3 (secalciferol)

    64. D00628

    65. Q27103914

    66. (24r)-24,25-dihydroxyvitamin D3, >=98% (vitamin + Pre-vitamin, Hplc)

    67. 9,10-secocholesta-5,7,10-triene-3,24,25-triol, (3s,5z,7e,24r)-

    68. (5z,7e,24r)-9,10-secocholesta-5,7,10(19)-triene-3b,24,25-triol

    69. 9,10-secocholesta-5,7,10(19)-triene-3,24,25-triol, (3beta,5z,7e,24r)-

    70. (3r,6r)-6-[(1r,3as,4e,7ar)-4-[(2z)-2-[(5s)-5-hydroxy-2-methylene-cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-1-yl]-2-methyl-heptane-2,3-diol

    71. 2,3-heptanediol, 2-methyl-6-((1r,3as,4e,7ar)-octahydro-4-((2z)-2-((5s)-5-hydroxy-2-methylenecyclohexylidene)ethylidene)-7a-methyl-1h-inden-1-yl)-, (3r,6r)-

    2.4 Create Date
    2005-11-20
    3 Chemical and Physical Properties
    Molecular Weight 416.6 g/mol
    Molecular Formula C27H44O3
    XLogP35
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count6
    Exact Mass416.32904526 g/mol
    Monoisotopic Mass416.32904526 g/mol
    Topological Polar Surface Area60.7 Ų
    Heavy Atom Count30
    Formal Charge0
    Complexity688
    Isotope Atom Count0
    Defined Atom Stereocenter Count6
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count2
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Bone Density Conservation Agents

    Agents that inhibit BONE RESORPTION and/or favor BONE MINERALIZATION and BONE REGENERATION. They are used to heal BONE FRACTURES and to treat METABOLIC BONE DISEASES such as OSTEOPOROSIS. (See all compounds classified as Bone Density Conservation Agents.)

    Calcium-Regulating Hormones and Agents

    Hormones and molecules with calcium-regulating hormone-like actions that modulate OSTEOLYSIS and other extra-skeletal activities to maintain calcium homeostasis. (See all compounds classified as Calcium-Regulating Hormones and Agents.)

    Vitamins

    Organic substances that are required in small amounts for maintenance and growth, but which cannot be manufactured by the human body. (See all compounds classified as Vitamins.)