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    Technical details about Prestwick3_000990, learn more about the structure, uses, toxicity, action, side effects and more

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    Prestwick3_000990

    PRICE INFORMATION

    ANALYTICAL SOLUTION(s)

    PharmaCompass

    Phyton is a World Leader in Plant Cell Fermentation Technology and Commercial Manufacturing.

    Athena Pharmaceutiques is a Partner of Choice for Drug Delivery & Life Cycle Management.

    2D Structure
    1. Also known as: 473-98-3, Betulinol, Betuline, Trochol, Betulol, Lup-20(29)-ene-3b,28-diol
    Molecular Formula
    C30H50O2
    Molecular Weight
    442.7  g/mol
    InChI Key
    FVWJYYTZTCVBKE-ROUWMTJPSA-N
    FDA UNII
    6W70HN7X7O
    betulin is a natural product found in Diospyros morrisiana, Diospyros eriantha, and other organisms with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
    2.1.2 InChI
    InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1
    2.1.3 InChI Key
    FVWJYYTZTCVBKE-ROUWMTJPSA-N
    2.1.4 Canonical SMILES
    CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)CO
    2.1.5 Isomeric SMILES
    CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)CO
    2.2 Other Identifiers
    2.2.1 UNII
    6W70HN7X7O
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. (+)-betulin

    2. (+)-betulin Diacetate

    3. 3,28-di-o-acetylbetulin

    4. 3,28-diacetoxy-betulin

    5. Betulin Diacetate

    6. Betuline

    7. Betulinic Alcohol

    8. Betulinol

    9. Betulinol Biacetate

    10. Betulinol Diacetate

    11. Lup-20(29)-en-3 Alpha, 28,30-triol

    12. Lup-20(29)-ene-3 Beta,28-diol

    13. Lup-20(29)-ene-3,28-diol, 3,28-diacetate, (3 Beta)-

    14. Lup-20(29)-ene-3alpha,28-diol

    2.3.2 Depositor-Supplied Synonyms

    1. 473-98-3

    2. Betulinol

    3. Betuline

    4. Trochol

    5. Betulol

    6. Lup-20(29)-ene-3b,28-diol

    7. Betulinic Alcohol

    8. Lup-20(29)-ene-3beta,28-diol

    9. (+)-betulin

    10. Lup-20(30)-ene-3beta,28-diol

    11. Nsc 4644

    12. Nsc-4644

    13. 6w70hn7x7o

    14. Chebi:3086

    15. (1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1h-cyclopenta[a]chrysen-9-ol

    16. (3beta)-lup-20(29)-ene-3,28-diol

    17. Lup-20(29)-ene-3,28-diol, (3.beta.)-

    18. (1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol

    19. (1r,2r,5s,8r,9r,10r,13r,14r,17s,19r)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-ol

    20. (1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-3a-(hydroxymethyl)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol

    21. Sr-05000002167

    22. Einecs 207-475-5

    23. Lup-20(29)-ene-3 Beta,28-diol

    24. Nsc4644

    25. Unii-6w70hn7x7o

    26. Ai3-62999

    27. Nsc692218

    28. Lup-20(29)-ene-3,28-diol, (3beta)-

    29. Lup-20(29)-ene-3.beta.,28-diol

    30. Lup-20(30)-ene-3.beta.,28-diol

    31. Betulinol (obsol.)

    32. Mfcd00016802

    33. Betulin, 23

    34. Oristract Btl

    35. Cp Betulin

    36. Betulin [inci]

    37. Betulin, >=98%

    38. Betulin [mi]

    39. Prestwick3_000990

    40. Betulinol (obsol Pound(c)

    41. Betulin, Analytical Standard

    42. Bspbio_001059

    43. Chembl23236

    44. Schembl131739

    45. Bpbio1_001165

    46. Megxp0_001726

    47. Acon1_000091

    48. Bdbm23207

    49. Dtxsid101019934

    50. Hms2098e21

    51. Ex-a3354

    52. Hy-n0083

    53. Zinc3978650

    54. S4754

    55. Lup-20(29)-ene-3 ,28-diol

    56. Akos005267212

    57. Lup-20(29)-ene-3beta ,28-diol

    58. Lup-20(30)-ene-3beta ,28-diol

    59. Ccg-208619

    60. Cs-6156

    61. Gs-3254

    62. Lmpr0106140005

    63. Nsc-692218

    64. Ncgc00168803-01

    65. Ncgc00168803-02

    66. Ncgc00168803-04

    67. Ab00513988

    68. B0803

    69. N1290

    70. (3.beta.)-lup-20(29)-ene-3,28-diol

    71. C08618

    72. Lup-20(29)-ene-3,28-diol, (3beta )-

    73. 473b983

    74. A827211

    75. Q419726

    76. Q-100501

    77. Sr-05000002167-2

    78. Sr-05000002167-3

    79. Brd-k64874225-001-01-3

    80. Ncgc00168803-04_c30h50o2_lup-20(29)-ene-3,28-diol, (3beta)-

    81. (1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-3 A-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1h-cyclopenta[a]chrysen-9-ol

    82. (3as,5br,9s,11ar)-3a-(hydroxymethyl)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol;betulin

    83. 7372-31-8

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 442.7 g/mol
    Molecular Formula C30H50O2
    XLogP38.3
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count2
    Exact Mass442.381080833 g/mol
    Monoisotopic Mass442.381080833 g/mol
    Topological Polar Surface Area40.5 Ų
    Heavy Atom Count32
    Formal Charge0
    Complexity786
    Isotope Atom Count0
    Defined Atom Stereocenter Count10
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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