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    CAS 119302-24-8

    BUILDING BLOCK

    MARKET PLACE

    PharmaCompass
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    2D Structure
    Also known as: 119302-24-8, Ta73ht9xmf, [(2s,3s,5s,8r,9s,10s,13s,14s,16s,17r)-3-hydroxy-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]phenanthren-17-yl] acetate, (2beta,3alpha,5alpha,16beta,17beta)-17-acetoxy-3-hydroxy-2-(4-morpholinyl)-16-(1-pyrrolidinyl)androstane, 3alpha-hydroxy-2beta-(morpholin-4-yl)-16beta-(pyrrolidin-1-yl)-5alpha-androstan-17beta-yl acetate, Unii-ta73ht9xmf
    Molecular Formula
    C29H48N2O4
    Molecular Weight
    488.7  g/mol
    InChI Key
    YBZSVMDKHBRYNB-RIQJFVKASA-N
    FDA UNII
    TA73HT9XMF
    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)-3-hydroxy-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]phenanthren-17-yl] acetate
    2.1.2 InChI
    InChI=1S/C29H48N2O4/c1-19(32)35-27-24(30-10-4-5-11-30)17-23-21-7-6-20-16-26(33)25(31-12-14-34-15-13-31)18-29(20,3)22(21)8-9-28(23,27)2/h20-27,33H,4-18H2,1-3H3/t20-,21+,22-,23-,24-,25-,26-,27-,28-,29-/m0/s1
    2.1.3 InChI Key
    YBZSVMDKHBRYNB-RIQJFVKASA-N
    2.1.4 Canonical SMILES
    CC(=O)OC1C(CC2C1(CCC3C2CCC4C3(CC(C(C4)O)N5CCOCC5)C)C)N6CCCC6
    2.1.5 Isomeric SMILES
    CC(=O)O[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)O)N5CCOCC5)C)C)N6CCCC6
    2.2 Other Identifiers
    2.2.1 UNII
    TA73HT9XMF
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 119302-24-8

    2. Ta73ht9xmf

    3. [(2s,3s,5s,8r,9s,10s,13s,14s,16s,17r)-3-hydroxy-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]phenanthren-17-yl] Acetate

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

    5. 3alpha-hydroxy-2beta-(morpholin-4-yl)-16beta-(pyrrolidin-1-yl)-5alpha-androstan-17beta-yl Acetate

    6. Unii-ta73ht9xmf

    7. Desallyl Rocuronium

    8. Ec 601-596-0

    9. Schembl1036319

    10. Rocuronium Bromide Ep Impurity A

    11. Dtxsid601035727

    12. Mfcd09833552

    13. Zinc59769910

    14. Akos015966774

    15. Ac-5927

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

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

    18. Ds-15502

    19. Cs-0155031

    20. C71637

    21. Rocuronium Related Compound A (ep Impurity A)

    22. 302a248

    23. Q-101013

    24. Rocuronium Bromide Impurity A [ep Impurity]

    25. Rocuronium Related Compound A [usp Impurity]

    26. 3-hydroxy-2-(morpholin-4-yl)-16-(pyrrolidin-1-yl)-5-androstan-17-yl Acetate

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

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

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

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

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

    2.4 Create Date
    2007-05-22
    3 Chemical and Physical Properties
    Molecular Weight 488.7 g/mol
    Molecular Formula C29H48N2O4
    XLogP34.4
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count4
    Exact Mass488.36140802 g/mol
    Monoisotopic Mass488.36140802 g/mol
    Topological Polar Surface Area62.2 Ų
    Heavy Atom Count35
    Formal Charge0
    Complexity796
    Isotope Atom Count0
    Defined Atom Stereocenter Count10
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1