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    CAS 434-16-2

    PharmaCompass
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    2D Structure
    Also known as: 434-16-2, Provitamin d3, Dehydrocholesterol, 7,8-didehydrocholesterol, Cholesta-5,7-dien-3beta-ol, 7-dhc
    Molecular Formula
    C27H44O
    Molecular Weight
    384.6  g/mol
    InChI Key
    UCTLRSWJYQTBFZ-DDPQNLDTSA-N
    FDA UNII
    BK1IU07GKF
    7-dehydrocholesterol is a natural product found in Festuca hieronymi, Festuca argentina, and other organisms with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
    2.1.2 InChI
    InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25,28H,6-8,11-17H2,1-5H3/t19-,21+,23-,24+,25+,26+,27-/m1/s1
    2.1.3 InChI Key
    UCTLRSWJYQTBFZ-DDPQNLDTSA-N
    2.1.4 Canonical SMILES
    CC(C)CCCC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C
    2.1.5 Isomeric SMILES
    C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C
    2.2 Other Identifiers
    2.2.1 UNII
    BK1IU07GKF
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 7,8-didehydrocholesterol

    2. 7-dehydrocholesterol, (3alpha)-isomer

    3. 7-dehydrocholesterol, (3beta,10alpha)-isomer

    4. 7-dehydrocholesterol, (3beta,9beta)-isomer

    5. 7-dehydrocholesterol, (3beta,9beta,10alpha)-isomer

    6. 7-dhc

    7. Cholesta-5,7-dien-3 Beta-ol

    8. Provitamin D(3)

    2.3.2 Depositor-Supplied Synonyms

    1. 434-16-2

    2. Provitamin D3

    3. Dehydrocholesterol

    4. 7,8-didehydrocholesterol

    5. Cholesta-5,7-dien-3beta-ol

    6. 7-dhc

    7. (-)-7-dehydrocholesterol

    8. Dehydrocholesterin

    9. (3beta)-cholesta-5,7-dien-3-ol

    10. 7-dehydrocholesterin

    11. Delta7-cholesterol

    12. Cholesta-5,7-dien-3-ol

    13. 5,7-cholestadien-3-beta-ol

    14. Delta5,7-cholesterol

    15. (3beta)-7-dehydro Cholesterol

    16. (3s,9s,10r,13r,14r,17r)-10,13-dimethyl-17-[(2r)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-3-ol

    17. Nsc 18159

    18. 5,7-cholestandien-3beta-ol

    19. 7-dehydro-cholesterol

    20. Cholesta-5,7-dien-3-ol, (3b)-

    21. Bk1iu07gkf

    22. Cholesterol, 7-dehydro-

    23. Cholesta-5,7-dien-3-beta-ol

    24. Chebi:17759

    25. (3s,9s,10r,13r,14r,17r)-10,13-dimethyl-17-((r)-6-methylheptan-2-yl)-2,3,4,9,10,11,12,13,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-ol

    26. Cholesta-5,7-dien-3.beta.-ol

    27. Cholesta-5,7-dien-3beta-ol (7,8-didehydrocholesterol; Provitamin D3)

    28. Cholesta-5,7-dien-3-ol, (3.beta.)-

    29. Provitamin D(sub 3)

    30. Caswell No. 902e

    31. Cholesta-5,7-dien-3-ol #

    32. Unii-bk1iu07gkf

    33. Delta(sup 7)-cholesterol

    34. Dehydrocholesterin [german]

    35. 5,7-cholestadien-3-.beta.-ol

    36. 5,7-cholestadien-3beta-ol

    37. Delta(sup 5,7)-cholesterol

    38. Cholesta-5,7-dien-3 Beta-ol

    39. Nsc-18159

    40. Provitamin-d3

    41. .delta.5,7-cholestadien-3.beta.-ol

    42. Einecs 207-100-5

    43. Mfcd00003624

    44. Epa Pesticide Chemical Code 208700

    45. 7,8-dehydro-cholesterol

    46. 7dhc

    47. (3-beta)-cholesta-5,7-dien-3-ol

    48. 5,7-cholestandien-3-ol

    49. Ec 207-100-5

    50. Cholesta-5,7-dien-3b-ol

    51. Schembl3447

    52. 5,7-cholestadien-3-bet-ol

    53. Chembl1797131

    54. Cholesta-5,7-dien-3 Beta -ol

    55. Delta5,7-cholestadien-3beta-ol

    56. Dtxsid20861933

    57. (3b)-cholesta-5,7-dien-3-ol

    58. 3-bet.-hydroxy-5,7-cholestadiene

    59. 7-dehydrocholesterol [inci]

    60. Zinc3860325

    61. Lmst01010069

    62. S5386

    63. 7-dehydrocholesterol (provitamin D3)

    64. 5,7-cholestadien-3beta-ol Monohydrate

    65. Ccg-268465

    66. Cholesta-5,7-dien-3-ol, (3beta)-

    67. Cholesta-5,7-dien-3-ol, (3-beta)-

    68. As-59257

    69. 7-dehydrocholesterol, >=95.0% (hplc)

    70. Hy-113279

    71. Cs-0059496

    72. (3.beta.)-7-dehydrocholesterol [mi]

    73. C01164

    74. F20429

    75. Cholecalciferol Impurity B [ep Impurity]

    76. Cholecalciferol Impurity C [ep Impurity]

    77. Q139350

    78. W-106230

    79. 9.beta.,10.alpha.-cholesta-5,7-dien-3.beta.-ol

    80. 10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,9,11,12,14,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-3-ol

    81. 17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,9,10,11,12,13,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-ol

    2.4 Create Date
    2004-09-16
    3 Chemical and Physical Properties
    Molecular Weight 384.6 g/mol
    Molecular Formula C27H44O
    XLogP38
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count1
    Rotatable Bond Count5
    Exact Mass384.339216023 g/mol
    Monoisotopic Mass384.339216023 g/mol
    Topological Polar Surface Area20.2 Ų
    Heavy Atom Count28
    Formal Charge0
    Complexity643
    Isotope Atom Count0
    Defined Atom Stereocenter Count7
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Provitamins

    Precursor forms of vitamins. (See all compounds classified as Provitamins.)