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    Technical details about MolPort-001-740-463, learn more about the structure, uses, toxicity, action, side effects and more

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    MolPort-001-740-463

    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: 18642-44-9, I14qo4lw9v, Chebi:70241, [(1s,1'r,2s,3'r,4r,4'r,5r,5'r,6'r,10's,12's,13's,16'r,18's,21'r)-2-hydroxy-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]docosane]-3'-yl] acetate, Unii-i14qo4lw9v, Actein, hplc grade
    Molecular Formula
    C37H56O11
    Molecular Weight
    676.8  g/mol
    InChI Key
    NEWMWGLPJQHSSQ-PSDKAYTQSA-N
    FDA UNII
    I14QO4LW9V
    actein is a natural product found in Actaea elata, Actaea europaea, and other organisms with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(1S,1'R,2S,3'R,4R,4'R,5R,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-2-hydroxy-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]docosane]-3'-yl] acetate
    2.1.2 InChI
    InChI=1S/C37H56O11/c1-17-12-37(29-34(7,47-29)30(42)48-37)46-20-13-32(5)22-9-8-21-31(3,4)23(45-28-27(41)26(40)19(39)15-43-28)10-11-35(21)16-36(22,35)14-24(44-18(2)38)33(32,6)25(17)20/h17,19-30,39-42H,8-16H2,1-7H3/t17-,19-,20+,21+,22+,23+,24-,25+,26+,27-,28+,29-,30+,32+,33-,34+,35-,36+,37-/m1/s1
    2.1.3 InChI Key
    NEWMWGLPJQHSSQ-PSDKAYTQSA-N
    2.1.4 Canonical SMILES
    CC1CC2(C3C(O3)(C(O2)O)C)OC4C1C5(C(CC67CC68CCC(C(C8CCC7C5(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)([C@H](O2)O)C)O[C@@H]4[C@H]1[C@]5([C@@H](C[C@@]67C[C@@]68CC[C@@H](C([C@@H]8CC[C@H]7[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
    I14QO4LW9V
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 18642-44-9

    2. I14qo4lw9v

    3. Chebi:70241

    4. [(1s,1'r,2s,3'r,4r,4'r,5r,5'r,6'r,10's,12's,13's,16'r,18's,21'r)-2-hydroxy-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]docosane]-3'-yl] Acetate

    5. Unii-i14qo4lw9v

    6. Actein, Hplc Grade

    7. Actein [usp-rs]

    8. Actein [who-dd]

    9. 26s-actein

    10. Actein, (-)-

    11. Megxp0_000289

    12. Chembl3391990

    13. Dtxsid7033153

    14. Schembl12311788

    15. Acon0_000183

    16. Acon1_001879

    17. Hy-n6872

    18. Mfcd25371991

    19. Zinc95627840

    20. Akos032962095

    21. Ncgc00180046-01

    22. Cs-0082050

    23. Brd-k55497146-001-01-0

    24. Q27138579

    25. 26s-actein (constituent Of Black Cohosh) [dsc]

    26. Actein, United States Pharmacopeia (usp) Reference Standard

    27. .beta.-d-xylopyranoside, (3.beta.,12.beta.,16.beta.,23r,24r,25s,26s)-12-(acetyloxy)-16,23:23,26:24,25-triepoxy-26-hydroxy-9,19-cyclolanostan-3-yl

    28. [(1'r,3'r,4'r,5'r,6'r,12's,13's,16'r,18's,21'r)-2-hydroxy-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]docosane]-3'-yl] Acetate

    29. B-d-xylopyranoside,(3b,12b,16b,23r,24r,25s,26s)-12-(acetyloxy)-16,23:23,26:24,25-triepoxy-26-hydroxy-9,19-cyclolanostan-3-yl

    30. Beta-d-xylopyranoside, (3beta,12beta)-12-(acetyloxy)-16,23:23,26:24,25-triepoxy-26-hydroxy-9,19-cycloanostan-3-yl

    2.4 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 676.8 g/mol
    Molecular Formula C37H56O11
    XLogP33.3
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count4
    Exact Mass676.38226260 g/mol
    Monoisotopic Mass676.38226260 g/mol
    Topological Polar Surface Area157 Ų
    Heavy Atom Count48
    Formal Charge0
    Complexity1390
    Isotope Atom Count0
    Defined Atom Stereocenter Count19
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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