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    Also known as: Mebolazine, Dymethazine, Mebolazine [inn], Roxilon, 69c642i19v, 3625-07-8
    Molecular Formula
    C42H68N2O2
    Molecular Weight
    633.0  g/mol
    InChI Key
    POPWFGNRCCUJGU-RSSVFQIBSA-N
    FDA UNII
    69C642I19V
    Mebolazine
    1 2D Structure

    Mebolazine

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2R,3E,5S,8R,9S,10S,13S,14S,17S)-3-[(E)-[(2R,5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-2,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ylidene]hydrazinylidene]-2,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
    2.1.2 InChI
    InChI=1S/C42H68N2O2/c1-25-23-37(3)27(9-11-29-31(37)13-17-39(5)33(29)15-19-41(39,7)45)21-35(25)43-44-36-22-28-10-12-30-32(38(28,4)24-26(36)2)14-18-40(6)34(30)16-20-42(40,8)46/h25-34,45-46H,9-24H2,1-8H3/b43-35+,44-36+/t25-,26-,27+,28+,29-,30-,31+,32+,33+,34+,37+,38+,39+,40+,41+,42+/m1/s1
    2.1.3 InChI Key
    POPWFGNRCCUJGU-RSSVFQIBSA-N
    2.1.4 Canonical SMILES
    CC1CC2(C(CCC3C2CCC4(C3CCC4(C)O)C)CC1=NN=C5CC6CCC7C8CCC(C8(CCC7C6(CC5C)C)C)(C)O)C
    2.1.5 Isomeric SMILES
    C[C@H]1/C(=N/N=C\2/[C@@H](C[C@@]3([C@@H]4[C@H]([C@H]5[C@@]([C@](CC5)(O)C)(CC4)C)CC[C@H]3C2)C)C)/C[C@H]6[C@](C1)([C@@H]7[C@H]([C@H]8[C@@]([C@](CC8)(O)C)(CC7)C)CC6)C
    2.2 Other Identifiers
    2.2.1 UNII
    69C642I19V
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 17-beta-hydroxy-2-alpha,17-dimethyl-5-alpha-androstan-3-one Azine

    2. Dimetazin

    3. Mebolazine

    2.3.2 Depositor-Supplied Synonyms

    1. Mebolazine

    2. Dymethazine

    3. Mebolazine [inn]

    4. Roxilon

    5. 69c642i19v

    6. 3625-07-8

    7. Mebolazina

    8. Mebolazinum

    9. Mebulazina

    10. Mebolazina [dcit]

    11. Dymethazine(mebalozine)

    12. Mebolazinum [inn-latin]

    13. Mebulazina [inn-spanish]

    14. Chembl2104416

    15. Unii-69c642i19v

    16. Zinc97978595

    17. 17-beta-hydroxy-2-alpha,17-dimethyl-5-alpha-androstan-3-one Azine

    18. 17beta-hydroxy-2alpha,17-dimethyl-5alpha-androstan-3-one Azine

    19. 2-.alpha.-dimethyl-5-.alpha.-androstan-17-beta-ol-3,3'-azine

    20. 17.beta.-hydroxy-2.alpha.,17-dimethyl-5.alpha.-androstan-3-one Azine

    21. 17.beta.-hydroxy-2.alpha.,17.beta.-dimethyl-5.alpha.-androstan-3-one-azine

    22. 5.alpha.-androstan-3-one, 17.beta.-hydroxy-2.alpha.,17-dimethyl-, Azine

    23. 710dieselbolan17b-hydroxy 2a, 17a-dimethyl 5a-androstan-3-one Azine

    24. (2r,3e,5s,8r,9s,10s,13s,14s,17s)-3-[(e)-[(2r,5s,8r,9s,10s,13s,14s,17s)-17-hydroxy-2,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1h-cyclopenta[a]phenanthren-3-ylidene]hydrazinylidene]-2,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1h-cyclopenta[a]phenanthren-17-ol

    2.4 Create Date
    2012-11-30
    3 Chemical and Physical Properties
    Molecular Weight 633.0 g/mol
    Molecular Formula C42H68N2O2
    XLogP39.6
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count1
    Exact Mass632.52807942 g/mol
    Monoisotopic Mass632.52807942 g/mol
    Topological Polar Surface Area65.2 Ų
    Heavy Atom Count46
    Formal Charge0
    Complexity1210
    Isotope Atom Count0
    Defined Atom Stereocenter Count16
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count2
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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