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    Technical details about 26-Deoxycimicifugoside, learn more about the structure, uses, toxicity, action, side effects and more

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    26-Deoxycimicifugoside

    ANALYTICAL SOLUTION(s)

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    2D Structure
    1. Also known as: 214146-75-5, 7,8-didehydro-27-deoxyactein, 9h7xn615a3, [(1r,1's,3'r,4s,4'r,5r,5'r,6'r,10's,12's,16'r,18's,21'r)-1,4',6',12',17',17'-hexamethyl-18'-[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-ene]-3'-yl] acetate, Unii-9h7xn615a3, Hy-n5088
    Molecular Formula
    C37H54O10
    Molecular Weight
    658.8  g/mol
    InChI Key
    PBKJAWKRZRAQQO-YTGDHQJGSA-N
    FDA UNII
    9H7XN615A3
    26-deoxycimicifugoside is a natural product found in Actaea asiatica, Actaea racemosa, and Actaea simplex with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(1R,1'S,3'R,4S,4'R,5R,5'R,6'R,10'S,12'S,16'R,18'S,21'R)-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-ene]-3'-yl] acetate
    2.1.2 InChI
    InChI=1S/C37H54O10/c1-18-12-37(30-33(6,47-30)17-43-37)46-21-13-32(5)23-9-8-22-31(3,4)24(45-29-28(41)27(40)20(39)15-42-29)10-11-35(22)16-36(23,35)14-25(44-19(2)38)34(32,7)26(18)21/h9,18,20-22,24-30,39-41H,8,10-17H2,1-7H3/t18-,20-,21+,22+,24+,25-,26+,27+,28-,29+,30-,32+,33-,34-,35-,36+,37+/m1/s1
    2.1.3 InChI Key
    PBKJAWKRZRAQQO-YTGDHQJGSA-N
    2.1.4 Canonical SMILES
    CC1CC2(C3C(O3)(CO2)C)OC4C1C5(C(CC67CC68CCC(C(C8CC=C7C5(C4)C)(C)C)OC9C(C(C(CO9)O)O)O)OC(=O)C)C
    2.1.5 Isomeric SMILES
    C[C@@H]1C[C@@]2([C@H]3[C@](O3)(CO2)C)O[C@@H]4[C@H]1[C@]5([C@@H](C[C@@]67C[C@@]68CC[C@@H](C([C@@H]8CC=C7[C@@]5(C4)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)OC(=O)C)C
    2.2 Other Identifiers
    2.2.1 UNII
    9H7XN615A3
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 7,8-didehydro-27-deoxyactein

    2.3.2 Depositor-Supplied Synonyms

    1. 214146-75-5

    2. 7,8-didehydro-27-deoxyactein

    3. 9h7xn615a3

    4. [(1r,1's,3'r,4s,4'r,5r,5'r,6'r,10's,12's,16'r,18's,21'r)-1,4',6',12',17',17'-hexamethyl-18'-[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-ene]-3'-yl] Acetate

    5. Unii-9h7xn615a3

    6. Hy-n5088

    7. Zinc255257886

    8. 26-deoxycimicifugoside, (-)-

    9. Cs-0032406

    10. Q27272561

    11. 26-deoxycimicifugoside (constituent Of Black Cohosh) [dsc]

    12. .beta.-d-xylopyranoside, (3.beta.,12.beta.,16.beta.,23s,24r,25r)-12-(acetyloxy)-16,23:23,26:24,25-triepoxy-9,19-cyclolanost-7-en-3-yl

    13. Beta-d-xylopyranoside, (3beta,12beta,16beta,23s,24r,25r)-12-(acetyloxy)-16,23:23,26:24,25-triepoxy-9,19-cyclolanost-7-en-3-yl

    2.4 Create Date
    2014-03-02
    3 Chemical and Physical Properties
    Molecular Weight 658.8 g/mol
    Molecular Formula C37H54O10
    XLogP33.1
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count4
    Exact Mass658.37169792 g/mol
    Monoisotopic Mass658.37169792 g/mol
    Topological Polar Surface Area136 Ų
    Heavy Atom Count47
    Formal Charge0
    Complexity1410
    Isotope Atom Count0
    Defined Atom Stereocenter Count17
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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