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    CAS 119302-20-4

    BUILDING BLOCK

    MARKET PLACE

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 119302-20-4, Rocuronium bromide ep impurity g, (2s,3s,5s,8r,9s,10s,13s,14s,16s,17r)-10,13-dimethyl-2-morpholin-4-yl-16-pyrrolidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthrene-3,17-diol, Schembl3454056, Dtxsid001166831, Mfcd09833551
    Molecular Formula
    C27H46N2O3
    Molecular Weight
    446.7  g/mol
    InChI Key
    YKHDYPFPUAWBIW-QJRNWJQSSA-N
    FDA UNII
    UX6KSG6C3A
    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)-10,13-dimethyl-2-morpholin-4-yl-16-pyrrolidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
    2.1.2 InChI
    InChI=1S/C27H46N2O3/c1-26-8-7-20-19(21(26)16-22(25(26)31)28-9-3-4-10-28)6-5-18-15-24(30)23(17-27(18,20)2)29-11-13-32-14-12-29/h18-25,30-31H,3-17H2,1-2H3/t18-,19+,20-,21-,22-,23-,24-,25-,26-,27-/m0/s1
    2.1.3 InChI Key
    YKHDYPFPUAWBIW-QJRNWJQSSA-N
    2.1.4 Canonical SMILES
    CC12CCC3C(C1CC(C2O)N4CCCC4)CCC5C3(CC(C(C5)O)N6CCOCC6)C
    2.1.5 Isomeric SMILES
    C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@@H]2O)N4CCCC4)CC[C@@H]5[C@@]3(C[C@@H]([C@H](C5)O)N6CCOCC6)C
    2.2 Other Identifiers
    2.2.1 UNII
    UX6KSG6C3A
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 119302-20-4

    2. Rocuronium Bromide Ep Impurity G

    3. (2s,3s,5s,8r,9s,10s,13s,14s,16s,17r)-10,13-dimethyl-2-morpholin-4-yl-16-pyrrolidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthrene-3,17-diol

    4. Schembl3454056

    5. Dtxsid001166831

    6. Mfcd09833551

    7. Zinc84397763

    8. Akos015895261

    9. Cs-0198874

    10. 302m204

    11. A804248

    12. Q-101012

    13. Rocuronium Bromide Impurity G [ep Impurity]

    14. Rocuronium Related Compound G [usp Impurity]

    15. 2-(morpholin-4-yl)-16-(pyrrolidin-1-yl)-5-androstane-3,17-diol

    16. (2

    17. A,3

    18. A,5

    19. A,16

    20. A,17

    21. A)-2-(4-morpholinyl)-16-(1-pyrrolidinyl)androstane-3,17-diol

    22. (2b,3a,5a,16b,17b)-2-(4-morpholinyl)-16-(1-pyrrolidinyl)androstane-3,17-diol(9ci)

    23. 2beta-(4-morpholinyl)-16beta-(1-pyrrolidinyl)-5alpha-androstan-3alpha,17beta-diol

    24. 2beta-(4-morpholinyl)-16beta-(1-pyrrolidinyl)-5alpha-androstane-3alpha,17beta-diol

    25. (2beta,3alpha,5alpha,16beta,17beta)-2(4-morpholinyl)-16-(1-pyrro Lidinyl)-androstane-3,17-diol

    26. (2beta,3alpha,5alpha,16beta,17beta)-2(4-morpholinyl)-16-(1-pyrrolidinyl)-androstane-3,17-diol

    27. (2beta,3alpha,5alpha,16beta,17beta)-2-(4-morpholinyl)-16-(1-pyrrolidinyl)androstane-3,17-diol

    28. (2beta,3alpha,5alpha,16beta,17beta)-2-(4-morpholinyl)-16-(1pyrrolidinyl)-androstane-3,17-diol

    29. 2.beta.-(morpholin-4-yl)-16.beta.-(pyrrolidin-1-yl)-5.alpha.-androstan-3.alpha.,17.beta.-diol

    30. Androstane-3,17-diol, 2-(4-morpholinyl)-16-(1-pyrrolidinyl)-, (2.beta.,3.alpha.,5.alpha.,16.beta.,17.beta.)-

    31. Androstane-3,17-diol, 2-(4-morpholinyl)-16-(1-pyrrolidinyl)-, (2beta,3alpha,5alpha,16beta,17beta)-

    2.4 Create Date
    2007-05-22
    3 Chemical and Physical Properties
    Molecular Weight 446.7 g/mol
    Molecular Formula C27H46N2O3
    XLogP33.8
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count2
    Exact Mass446.35084333 g/mol
    Monoisotopic Mass446.35084333 g/mol
    Topological Polar Surface Area56.2 Ų
    Heavy Atom Count32
    Formal Charge0
    Complexity692
    Isotope Atom Count0
    Defined Atom Stereocenter Count10
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1