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    CAS 197721-70-3

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 197721-70-3, Ac1t1mj4xn, 5beta-hydroxy drospirenone, (1r,2r,4r,5r,10r,11s,14s,15s,16s,18s,19s)-5-hydroxy-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-15,5'-oxolane]-2',7-dione, Unii-ac1t1mj4xn, 5
    Molecular Formula
    C24H32O4
    Molecular Weight
    384.5  g/mol
    InChI Key
    RQANBDIXNMIXPA-DHHRPGCOSA-N
    FDA UNII
    AC1T1MJ4XN
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1R,2R,4R,5R,10R,11S,14S,15S,16S,18S,19S)-5-hydroxy-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-15,5'-oxolane]-2',7-dione
    2.1.2 InChI
    InChI=1S/C24H32O4/c1-21-6-3-12(25)11-23(21,27)16-9-13(16)19-15(21)4-7-22(2)20(19)14-10-17(14)24(22)8-5-18(26)28-24/h13-17,19-20,27H,3-11H2,1-2H3/t13-,14+,15-,16+,17-,19+,20-,21+,22-,23+,24-/m0/s1
    2.1.3 InChI Key
    RQANBDIXNMIXPA-DHHRPGCOSA-N
    2.1.4 Canonical SMILES
    CC12CCC(=O)CC1(C3CC3C4C2CCC5(C4C6CC6C57CCC(=O)O7)C)O
    2.1.5 Isomeric SMILES
    C[C@]12CCC(=O)C[C@]1([C@@H]3C[C@@H]3[C@@H]4[C@@H]2CC[C@]5([C@H]4[C@@H]6C[C@@H]6[C@@]57CCC(=O)O7)C)O
    2.2 Other Identifiers
    2.2.1 UNII
    AC1T1MJ4XN
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 197721-70-3

    2. Ac1t1mj4xn

    3. 5beta-hydroxy Drospirenone

    4. (1r,2r,4r,5r,10r,11s,14s,15s,16s,18s,19s)-5-hydroxy-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-15,5'-oxolane]-2',7-dione

    5. Unii-ac1t1mj4xn

    6. 5

    7. A-hydroxy Drospirenone

    8. Ec 606-376-8

    9. Dtxsid50173470

    10. Zinc135617773

    11. 5-hydroxy-6 Beta,7 Beta;15 Beta,16 Beta-dimethylene-3-oxo-5 Beta,17 Alpha-pregnane-21,17-carbolactone

    12. Q27273859

    13. Drospirenone Impurity, 5-hydroxydrospirenone- [usp Impurity]

    14. 5.beta.,17.beta.-dihydroxy-6.beta.,7.beta.:15.beta.,16.beta.-dimethylene-17.alpha.-pregnan-21-carboxylic Acid, -gamma.lactone

    15. Spiro(17h-dicyclopropa(6,7:15,16)cyclopenta(a)phenanthrene-17,2'(5'h)-furan)-3,5'(2h)-dione, Octadecahydro-5-hydroxy-10,13-dimethyl-, (2's,5r,6r,7r,8r,9s,10r,13s,14s,15s,16s)-

    16. Spiro(17h-dicyclopropa(6,7:15,16)cyclopenta(a)phenanthrene-17,2'(5'h)-furan)-3,5'(2h)-dione, Octadecahydro-5-hydroxy-10,13-dimethyl-, (5r-(5.alpha.,6.beta.,7.beta.,8.alpha.,9.beta.,10.alpha.,13.alpha.,14.beta.,15.beta.,16.beta.,17.alpha.))-

    2.4 Create Date
    2007-02-10
    3 Chemical and Physical Properties
    Molecular Weight 384.5 g/mol
    Molecular Formula C24H32O4
    XLogP32.7
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count0
    Exact Mass384.23005950 g/mol
    Monoisotopic Mass384.23005950 g/mol
    Topological Polar Surface Area63.6 Ų
    Heavy Atom Count28
    Formal Charge0
    Complexity821
    Isotope Atom Count0
    Defined Atom Stereocenter Count11
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1