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    Maxacalcitol

    ACTIVE PHARMA INGREDIENTS

    DIGITAL CONTENT

    MARKET PLACE

    PharmaCompass
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    2D Structure
    Also known as: 22-oxacalcitriol, 103909-75-7, Prezios, Oxarol, Sch 209579, 1alpha,25-dihydroxy-22-oxavitamin d3
    Molecular Formula
    C26H42O4
    Molecular Weight
    418.6  g/mol
    InChI Key
    DTXXSJZBSTYZKE-ZDQKKZTESA-N
    FDA UNII
    N2UJM5NBF6
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
    2.1.2 InChI
    InChI=1S/C26H42O4/c1-17-20(15-21(27)16-24(17)28)9-8-19-7-6-12-26(5)22(10-11-23(19)26)18(2)30-14-13-25(3,4)29/h8-9,18,21-24,27-29H,1,6-7,10-16H2,2-5H3/b19-8+,20-9-/t18-,21+,22+,23-,24-,26+/m0/s1
    2.1.3 InChI Key
    DTXXSJZBSTYZKE-ZDQKKZTESA-N
    2.1.4 Canonical SMILES
    CC(C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)OCCC(C)(C)O
    2.1.5 Isomeric SMILES
    C[C@@H]([C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)OCCC(C)(C)O
    2.2 Other Identifiers
    2.2.1 UNII
    N2UJM5NBF6
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 1,25-dihydroxy-22-oxavitamin D3

    2. 22-oxa-1,25-dihydroxyvitamin D3

    3. 22-oxa-calcitriol

    4. 22-oxacalcitriol

    5. Maxacalcitriol

    6. Oxarol

    2.3.2 Depositor-Supplied Synonyms

    1. 22-oxacalcitriol

    2. 103909-75-7

    3. Prezios

    4. Oxarol

    5. Sch 209579

    6. 1alpha,25-dihydroxy-22-oxavitamin D3

    7. Sch-209579

    8. Maxacalcitriol

    9. N2ujm5nbf6

    10. 22-oxa-calcitriol

    11. Maxacalcitol [usan]

    12. 22-oxa-1,25-dihydroxyvitamin D3

    13. (5z,7e)-(1s,3r)-22-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol

    14. 1alpha,25-dihydroxy-22-oxavitamin D3 / 1alpha,25-dihydroxy-22-oxacholecalciferol

    15. (1r,3s,5z)-4-methylene-5-[(2e)-2-[(1s,3as,7as)-octahydro-1-[(1s)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-4h-inden-4-ylidene]ethylidene]-1,3-cyclohexanediol

    16. (1s,3r,5z,7e,14beta,17alpha,20s)-20-(3-hydroxy-3-methylbutoxy)-9,10-secopregna-5,7,10-triene-1,3-diol

    17. Prezios (tn)

    18. Unii-n2ujm5nbf6

    19. Maxacalcitol [usan:inn]

    20. Mc 1275

    21. Oxacalcitriol

    22. Maxacalcitrol

    23. 22-oxacalcitrol

    24. Ncgc00183596-01

    25. 22-oxa-1,25(oh)2d3

    26. Oxarol (tn)

    27. Maxacalcitol [mi]

    28. Maxacalcitol [inn]

    29. Maxacalcitol [jan]

    30. Schembl2745

    31. Dsstox_cid_28574

    32. Dsstox_rid_82846

    33. Dsstox_gsid_48648

    34. Maxacalcitol [mart.]

    35. Maxacalcitol [who-dd]

    36. Chembl333950

    37. Gtpl2784

    38. Maxacalcitol (jan/usan/inn)

    39. Dtxsid4048648

    40. Chebi:31801

    41. 22-oxa-1alpha,25(oh)2d3

    42. Amy38741

    43. Ex-a4433

    44. Zinc4474617

    45. Tox21_113001

    46. Bdbm50124417

    47. Lmst03020060

    48. Mfcd00871502

    49. Akos005145563

    50. Ac-8888

    51. Cs-0392

    52. Mc-1275

    53. (+)-(5z,7e)-(1s,3r,20s)-20-(3-hydroxy-3-methylbutyloxy)-9,10-secopregna-5,7,10(19)-triene-1,3-diol

    54. (+)-(5z,7e,20s)-20-(3-hydroxy-3-methylbutoxy)-9,10-secopregna-5,7,10(19)-triene-1alpha,3beta-diol

    55. (1s-(1alpha(r*),3abeta,4e(1s*,3r*,5z),7aalpha))-4-methylene-5-(2-(octahydro-1-(1-(3-hydroxy-3-methylbutoxy)ethyl)-7a-methyl-4h-inden-4-ylidiene)ethylidene-1,3-cyclohexanediol

    56. 1,3-cyclohexanediol, 4-methylene-5-((2e)-((1s,3as,7as)-octahydro-1-((1s)-1-(3-hydroxy-3-methylbutoxy)ethyl)-7a-methyl-4h-inden-4-ylidene)ethylidene)-, (1r,3s,5z)-

    57. 1,3-cyclohexanediol, 4-methylene-5-(2-(octahydro-1-(1-(3-hydroxy-3-methylbutoxy)ethyl)-7a-methyl-4h-inden-4-ylidene)ethylidene)-, (1s-(1alpha(r*),3abeta,4e(1s*,3r*,5z),7aalpha))-

    58. Hy-32339

    59. Cas-103909-75-7

    60. 22-oxa-1a,25-dihydroxycholecalciferol

    61. D01098

    62. 909m757

    63. Q27083635

    64. (5z,7e)-9,10-seco-22-oxacholesta-5,7,10(19)-triene-1a,3?,25-triol

    65. (+)-(5z,7e,20s)-20-(3-hydroxy-3-methylbutoxy)-9,10-secopregna-5,7,10(19)-triene-1.alpha.,3.beta.-diol

    66. (1r,3s,5z)-5-{2-[(1s,3as,4e,7as)-1-[(1s)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-octahydro-1h-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol

    67. (1s-(1.alpha.(r*),3a.beta.,4e(1s*,3r*,5z),7a.alpha.))-4-methylene-5-(2-(octahydro-1-(1-(3-hydroxy-3-methylbutoxy)ethyl)-7a-methyl-4h-inden-4-ylidiene)ethylidene-1,3-cyclohexanediol

    68. 1,3-cyclohexanediol,4-methylene-5-[(2e)-2-[(1s,3as,7as)-octahydro-1-[(1s)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-4h-inden-4-ylidene]ethylidene]-,(1r,3s,5z)-

    2.4 Create Date
    2006-03-21
    3 Chemical and Physical Properties
    Molecular Weight 418.6 g/mol
    Molecular Formula C26H42O4
    XLogP33.5
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count6
    Exact Mass418.30830982 g/mol
    Monoisotopic Mass418.30830982 g/mol
    Topological Polar Surface Area69.9 Ų
    Heavy Atom Count30
    Formal Charge0
    Complexity691
    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

    Anticarcinogenic Agents

    Agents that reduce the frequency or rate of spontaneous or induced tumors independently of the mechanism involved. (See all compounds classified as Anticarcinogenic Agents.)

    Antineoplastic Agents

    Substances that inhibit or prevent the proliferation of NEOPLASMS. (See all compounds classified as Antineoplastic Agents.)

    Dermatologic Agents

    Drugs used to treat or prevent skin disorders or for the routine care of skin. (See all compounds classified as Dermatologic Agents.)