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    Cucurbitacin I

    FINISHED DOSAGE FORMULATIONS

    REF. STANDARDS & IMPURITIES

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 2222-07-3, Elatericin b, Cucurbitacine (i), Jsi-124, 1,2-dehydroelatericin a, Nsc-521777
    Molecular Formula
    C30H42O7
    Molecular Weight
    514.6  g/mol
    InChI Key
    NISPVUDLMHQFRQ-MKIKIEMVSA-N
    FDA UNII
    SHQ47990PH
    cucurbitacin is a natural product found in Elaeocarpus chinensis, Elaeocarpus hainanensis, and other organisms with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione
    2.1.2 InChI
    InChI=1S/C30H42O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-13,17,19-20,23,31-32,36-37H,10,14-15H2,1-8H3/b12-11+/t17-,19-,20+,23+,27+,28-,29+,30+/m1/s1
    2.1.3 InChI Key
    NISPVUDLMHQFRQ-MKIKIEMVSA-N
    2.1.4 Canonical SMILES
    CC1(C2=CCC3C4(CC(C(C4(CC(=O)C3(C2C=C(C1=O)O)C)C)C(C)(C(=O)C=CC(C)(C)O)O)O)C)C
    2.1.5 Isomeric SMILES
    C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O)C)C)[C@](C)(C(=O)/C=C/C(C)(C)O)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    SHQ47990PH
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Elatericin B

    2. Jsi 124

    3. Jsi124

    2.3.2 Depositor-Supplied Synonyms

    1. 2222-07-3

    2. Elatericin B

    3. Cucurbitacine (i)

    4. Jsi-124

    5. 1,2-dehydroelatericin A

    6. Nsc-521777

    7. Chebi:3947

    8. Shq47990ph

    9. Nsc-112167

    10. (8s,9r,10r,13r,14s,16r,17r)-17-[(e,2r)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-8,10,12,15,16,17-hexahydro-7h-cyclopenta[a]phenanthrene-3,11-dione

    11. Nsc521777

    12. 19-norlanosta-1,5,23-triene-3,11,22-trione, 2,16,20,25-tetrahydroxy-9-methyl-, (9.beta.,10.alpha.,16.alpha.,23e)-

    13. Mls002702902

    14. 19-nor-9.beta.,5,23-triene-3,11,22-trione, 9-methyl-2,16,20,25-tetrahydroxy-

    15. Jsi 124

    16. Dtxsid501015546

    17. 19-norlanosta-1,23-triene-3,11,22-trione, 2,16,20,25-tetrahydroxy-9-methyl-, (9.beta.,10.alpha.,16.alpha.)- (va

    18. Einecs 218-736-8

    19. Nsc 112167

    20. Nsc 521777

    21. Cucurbitaccine (i)

    22. Unii-shq47990ph

    23. Nsc-521777elatericin B

    24. Chembl387737

    25. Schembl2523066

    26. Schembl15914446

    27. Hy-n1405

    28. Zinc4097803

    29. Lmst01010110

    30. Mfcd09971044

    31. Nsc112167

    32. Akos024456675

    33. Cs-5431

    34. Ncgc00388208-02

    35. 19-nor-9-beta,10-alpha-lanosta-1,5,23-triene-3,11,22-trione, 9-methyl-2,16,20,25-tetrahydroxy-

    36. 19-norlanosta-1,5,23-triene-3,11,22-trione, 2,16,20,25-tetrahydroxy-9-methyl-, (9beta,10alpha,16alpha)-

    37. 19-norlanosta-1,5,23-triene-3,11,22-trione, 2,16,20,25-tetrahydroxy-9-methyl-, (9beta,10alpha,16alpha)- (van)

    38. 2,16alpha,20,25-tetrahydroxy-9beta-methyl-10alpha-19-norlanosta-1,5,23(e)-triene-3,11,22-trione

    39. 28580-39-4

    40. Xt170627

    41. Elatericin B; Jsi-124; Nsc-521777

    42. A4512

    43. C08800

    44. 222c073

    45. Q27106265

    46. (4r,9beta,16alpha,23e)-2,16,20,25-tetrahydroxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-2,5,23-triene-1,11,22-trione

    47. (8s,9r,10r,13r,14s,16r,17r)-17-[(e,1r)-1,5-dihydroxy-1,5-dimethyl-2-oxo-hex-3-enyl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-8,10,12,15,16,17-hexahydro-7h-cyclopenta[a]phenanthrene-3,11-dione

    48. (9?,10?,16?,23e)-2,16,20,25-tetrahydroxy-9-methyl-19-norlanosta-1,5,23-triene-3,11,22-trione

    49. 2,16,20,25-terahydroxycucurbita-1,5,23-triene-3,11,22-trione - Iberis Umbellata (candytuft)

    2.4 Create Date
    2005-06-24
    3 Chemical and Physical Properties
    Molecular Weight 514.6 g/mol
    Molecular Formula C30H42O7
    XLogP32.7
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count4
    Exact Mass514.29305367 g/mol
    Monoisotopic Mass514.29305367 g/mol
    Topological Polar Surface Area132 Ų
    Heavy Atom Count37
    Formal Charge0
    Complexity1160
    Isotope Atom Count0
    Defined Atom Stereocenter Count8
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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