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    Technical details about (4beta,5beta,6beta,22R)-5,6-Epoxy-4,22,27-trihydroxy-1-oxoergosta-2,24-dien-26-oic acid, delta-lactone, learn more about the structure, uses, toxicity, action, side effects and more

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    (4beta,5beta,6beta,22R)-5,6-Epoxy-4,22,27-trihydroxy-1-oxoergosta-2,24-dien-26-oic acid, delta-lactone

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    2D Structure
    Also known as: 5119-48-2, Withaferine a, Nsc 273757, Withaferin deriv jpr, iowa u. compound, Nsc-101088, Nsc101088
    Molecular Formula
    C28H38O6
    Molecular Weight
    470.6  g/mol
    InChI Key
    DBRXOUCRJQVYJQ-CKNDUULBSA-N
    FDA UNII
    L6DO3QW4K5
    withaferin A is a natural product found in Vassobia breviflora, Withania somnifera, and other organisms with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1S,2R,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
    2.1.2 InChI
    InChI=1S/C28H38O6/c1-14-11-21(33-25(32)17(14)13-29)15(2)18-5-6-19-16-12-24-28(34-24)23(31)8-7-22(30)27(28,4)20(16)9-10-26(18,19)3/h7-8,15-16,18-21,23-24,29,31H,5-6,9-13H2,1-4H3/t15-,16-,18+,19-,20-,21+,23-,24+,26+,27-,28+/m0/s1
    2.1.3 InChI Key
    DBRXOUCRJQVYJQ-CKNDUULBSA-N
    2.1.4 Canonical SMILES
    CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CC5C6(C4(C(=O)C=CC6O)C)O5)C)CO
    2.1.5 Isomeric SMILES
    CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)CO
    2.2 Other Identifiers
    2.2.1 UNII
    L6DO3QW4K5
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 5,6-epoxy-4,22,27-trihydroxy-1-oxoergosta-2,24-dienoic Acid Delta-lactone

    2.3.2 Depositor-Supplied Synonyms

    1. 5119-48-2

    2. Withaferine A

    3. Nsc 273757

    4. Withaferin Deriv Jpr, Iowa U. Compound

    5. Nsc-101088

    6. Nsc101088

    7. L6do3qw4k5

    8. Ashwagandha

    9. Chebi:69120

    10. Nsc-273757

    11. 4beta,27-dihydroxy-1-oxo-5beta,6beta-epoxywitha-2,24-dienolide

    12. (1s,2r,6s,7r,9r,11s,12s,15r,16s)-6-hydroxy-15-[(1s)-1-[(2r)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one

    13. (6s,7r,9r)-6-hydroxy-15-[(2r,3r)-3-hydroxy-4-(4-methyl-5-oxo-2h-furan-3-yl)butan-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one

    14. (4beta,5beta,6beta,22r)-4,27-dihydroxy-5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione

    15. Unii-l6do3qw4k5

    16. Brn 1335150

    17. 5.beta.-ergosta-2, 5,6.beta.-epoxy-4.beta.,22,27-trihydroxy-1-oxo-, .delta.-lactone, (20s,22r)-

    18. Ergosta-2, 5,6-epoxy-4,22,27-trihydroxy-1-oxo-, .delta.-lactone, (4.beta.,5.beta.,6.beta.,22r)-

    19. Nsc 101088

    20. Withaferin A [mi]

    21. 5-19-06-00604 (beilstein Handbook Reference)

    22. Mls006010687

    23. Schembl157208

    24. Chembl517080

    25. Withaferin A, Analytical Standard

    26. Withaferin A, >=95% (hplc)

    27. Hy-n2065

    28. Zinc8234189

    29. Mfcd10687098

    30. Nsc273757

    31. S8587

    32. Ncgc00180796-02

    33. (4beta,5beta,6beta,22r)-5,6-epoxy-4,22,27-trihydroxy-1-oxoergosta-2,24-dien-26-oic Acid, Delta-lactone

    34. 5-beta-ergosta-2,24-dien-26-oic Acid, 5,6-beta-epoxy-4-beta,22,27-trihydroxy-1-oxo-, Delta-lactone, (20s,22r)-

    35. 5beta-ergosta-2,24-dien-26-oic Acid, 5,6beta-epoxy-4beta,22,27-trihydroxy-1-oxo-, Delta-lactone, (20s,22r)-

    36. As-77575

    37. Ergosta-2,24-dien-26-oic Acid, 5,6-epoxy-4,22,27-trihydroxy-1-oxo-, Gamma-lactone, (4bta,5beta,6beta,22r)-

    38. Nci60_000031

    39. Smr004701668

    40. B7199

    41. Cs-0018562

    42. Withaferin A 100 Microg/ml In Acetonitrile

    43. C08841

    44. A871350

    45. A1-06845

    46. Q6606395

    47. Brd-k88378636-001-01-0

    48. Withaferin A (constituent Of Ashwagandha Root) [dsc]

    49. Wln: T3 F5 E666 1a R Axo Ov Pu Ch&ttttj J1 N1 Rq Iy1&- Ft6ov Cutj C1q D1

    50. (4.beta.,5.beta.,6.beta.,22r)-4,27-dihydroxy-5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione

    51. Ergosta-2,24-dien-26-oicacid, 5,6-epoxy-4,22,27-trihydroxy-1-oxo-, D-lactone, (4b,5b,6b,22r)-

    52. Ncgc00180796-02_c28h38o6_(4beta,5beta,6beta,22r)-4,27-dihydroxy-5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 470.6 g/mol
    Molecular Formula C28H38O6
    XLogP33.8
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count3
    Exact Mass470.26683893 g/mol
    Monoisotopic Mass470.26683893 g/mol
    Topological Polar Surface Area96.4 Ų
    Heavy Atom Count34
    Formal Charge0
    Complexity999
    Isotope Atom Count0
    Defined Atom Stereocenter Count11
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1