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    CAS 13529-31-2

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 13529-31-2, (2b,3a,16b,17b)-2,16-bispiperidino-3,17-diacetoxy-5-androstane, N738ko204j, Vecuronium bromide related compound a, [(2s,3s,5s,8r,9s,10s,13s,14s,16s,17r)-17-acetyloxy-10,13-dimethyl-2,16-di(piperidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl] acetate, Androstane-3,17-diol, 2,16-di-1-piperidinyl-, 3,17-diacetate, (2beta,3alpha,5alpha,16beta,17beta)-
    Molecular Formula
    C33H54N2O4
    Molecular Weight
    542.8  g/mol
    InChI Key
    CSXHRHGXNQSNQW-ZZZJANDJSA-N
    FDA UNII
    N738KO204J
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-10,13-dimethyl-2,16-di(piperidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
    2.1.2 InChI
    InChI=1S/C33H54N2O4/c1-22(36)38-30-19-24-11-12-25-26(33(24,4)21-29(30)35-17-9-6-10-18-35)13-14-32(3)27(25)20-28(31(32)39-23(2)37)34-15-7-5-8-16-34/h24-31H,5-21H2,1-4H3/t24-,25+,26-,27-,28-,29-,30-,31-,32-,33-/m0/s1
    2.1.3 InChI Key
    CSXHRHGXNQSNQW-ZZZJANDJSA-N
    2.1.4 Canonical SMILES
    CC(=O)OC1CC2CCC3C(C2(CC1N4CCCCC4)C)CCC5(C3CC(C5OC(=O)C)N6CCCCC6)C
    2.1.5 Isomeric SMILES
    CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N4CCCCC4)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5OC(=O)C)N6CCCCC6)C
    2.2 Other Identifiers
    2.2.1 UNII
    N738KO204J
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 13529-31-2

    2. (2b,3a,16b,17b)-2,16-bispiperidino-3,17-diacetoxy-5-androstane

    3. N738ko204j

    4. Vecuronium Bromide Related Compound A

    5. [(2s,3s,5s,8r,9s,10s,13s,14s,16s,17r)-17-acetyloxy-10,13-dimethyl-2,16-di(piperidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl] Acetate

    6. Androstane-3,17-diol, 2,16-di-1-piperidinyl-, 3,17-diacetate, (2beta,3alpha,5alpha,16beta,17beta)-

    7. Androstane-3,17-diol,2,16-di-1-piperidinyl-, 3,17-diacetate, (2b,3a,5a,16b,17b)-

    8. Unii-n738ko204j

    9. Pancuronium Bromide Specified Impurity E [ep]

    10. Schembl5795960

    11. Dtxsid201133509

    12. 2beta,16beta-dipiperidino-5alpha-androstane-3alpha,17beta-diol Diacetate

    13. Zinc118912865

    14. (2beta,3alpha,5alpha,16beta,17beta)-2,16-bispiperidino-3,17-diacetoxy-5-androstane

    15. D88040

    16. 529d312

    17. Pancuronium Bromide Impurity E [ep Impurity]

    18. Vecuronium Bromide Impurity A [ep Impurity]

    19. Q27284650

    20. Vecuronium Bromide Related Compound A [usp-rs]

    21. Vecuronium Bromide Related Compound A [usp Impurity]

    22. 2b,3a,16b,17b)-2,16-bispiperidino-3,17-diacetoxy-5-androstane

    23. (2?,3a,5a,16?,17?)-androstane-3,17-diol-2,16-di-1-piperidinyldiacetic Acid Ester

    24. (2beta, 3alpha, 16beta, 17beta)-3,17-diacetoxy-2,16-dipiperidino-5alpha-androstane

    25. 2.beta.,16.beta.-dipiperidino-5.alpha.-androstane-3.alpha.,17.beta.-diol Diacetate

    26. (2.beta.,3.alpha.,5.alpha.,16.beta.,17.beta.)-2,16-bispiperidino-3,17-diacetoxy-5-androstane

    27. 2.beta.,16.beta.-bis(piperidin-1-yl)-5.alpha.-androstane-3.alpha.,17.beta.-diyl Diacetate

    28. Androstane-3,17-diol, 2,16-di-1-piperidinyl-, 3,17-diacetate, (2.beta.,3.alpha.,5.alpha.,16.beta.,17.beta.)-

    2.4 Create Date
    2007-02-09
    3 Chemical and Physical Properties
    Molecular Weight 542.8 g/mol
    Molecular Formula C33H54N2O4
    XLogP36.5
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count6
    Exact Mass542.40835821 g/mol
    Monoisotopic Mass542.40835821 g/mol
    Topological Polar Surface Area59.1 Ų
    Heavy Atom Count39
    Formal Charge0
    Complexity913
    Isotope Atom Count0
    Defined Atom Stereocenter Count10
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1