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    CAS 82543-15-5

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    CAS 82543-15-5
    Also known as: 82543-15-5, 3beta,5-dihydroxy-15beta,16beta-methylene-5beta-androst-6-en-17-one, (3b,5b,15a,16a)-15,16-dihydro-3,5-dihydroxy-3'h-cycloprop[15,16]androsta-6,15-dien-17-one, 3beta,5beta-dihydroxy-15beta,16beta-methylene-androst-6-en-17-one, 3'h-cycloprop[15,16]androsta-6,15-dien-17-one,15,16-dihydro-3,5-dihydroxy-, (3b,5b,15a,16a)-, (1r,2s,3s,5s,7s,10s,11r,14s,16r)-14,16-dihydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-en-6-one
    Molecular Formula
    C20H28O3
    Molecular Weight
    316.4  g/mol
    InChI Key
    IYCDFUCBUZDDIU-MBYPHNFESA-N
    1 2D Structure

    CAS 82543-15-5

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1R,2S,3S,5S,7S,10S,11R,14S,16R)-14,16-dihydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-en-6-one
    2.1.2 InChI
    InChI=1S/C20H28O3/c1-18-6-5-15-12(16(18)13-9-14(13)17(18)22)4-8-20(23)10-11(21)3-7-19(15,20)2/h4,8,11-16,21,23H,3,5-7,9-10H2,1-2H3/t11-,12+,13+,14-,15-,16+,18-,19+,20-/m0/s1
    2.1.3 InChI Key
    IYCDFUCBUZDDIU-MBYPHNFESA-N
    2.1.4 Canonical SMILES
    CC12CCC(CC1(C=CC3C2CCC4(C3C5CC5C4=O)C)O)O
    2.1.5 Isomeric SMILES
    C[C@]12CC[C@@H](C[C@]1(C=C[C@@H]3[C@@H]2CC[C@]4([C@H]3[C@@H]5C[C@@H]5C4=O)C)O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 82543-15-5

    2. 3beta,5-dihydroxy-15beta,16beta-methylene-5beta-androst-6-en-17-one

    3. (3b,5b,15a,16a)-15,16-dihydro-3,5-dihydroxy-3'h-cycloprop[15,16]androsta-6,15-dien-17-one

    4. 3beta,5beta-dihydroxy-15beta,16beta-methylene-androst-6-en-17-one

    5. 3'h-cycloprop[15,16]androsta-6,15-dien-17-one,15,16-dihydro-3,5-dihydroxy-, (3b,5b,15a,16a)-

    6. (1r,2s,3s,5s,7s,10s,11r,14s,16r)-14,16-dihydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-en-6-one

    7. 3,5-dihydroxy-15,16-methylene-androst-6-en-17-one

    8. 3

    9. A,5

    10. A-dihydroxy-15

    11. A,16

    12. A-methylene-androst-6-en-17-one

    13. Ec 617-346-9

    14. Schembl856974

    15. 3beta,5beta-dihydroxy-15alpha,16alpha-methylene-androst-6-en-17-one

    16. Dtxsid60517427

    17. Mfcd12407189

    18. Zinc71257217

    19. (2s,4ar,4bs,6as,7as,8as,8bs,10ar)-2,10a-dihydroxy-4a,6a-dimethyl-2,3,4,4a,4b,5,6,6a,7a,8,8a,8b,8c,10a-tetradecahydrocyclopropa[4,5]cyclopenta[1,2-a]phenanthren-7(1h)-one

    20. Ac-28720

    21. Ds-14178

    22. Cs-0158287

    23. D95108

    24. 2-(4-(4-nitrophenoxy)phenyl)aceticacid

    25. 543d155

    26. A864390

    27. Q-102811

    28. 3 ,5 -dihydroxy-15 ,16 -methylene-androst-6-en-17-one

    29. 3?,5?-dihydroxy-15?,16?-methylene-5 ?-androst-6-en-17-one

    30. 3beta,5beta-dihydroxy-15beta,16beta-methyleneandrost-6-en-17-one

    31. 3beta,5-dihydroxy-15beta,16beta-methylen-5beta-androst-6-en-17-one

    32. 3i(2),5i(2)-dihydroxy-15i(2),16i(2)-methylene-androst-6-en-17-one

    2.3 Create Date
    2007-02-08
    3 Chemical and Physical Properties
    Molecular Weight 316.4 g/mol
    Molecular Formula C20H28O3
    XLogP32.2
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count0
    Exact Mass316.20384475 g/mol
    Monoisotopic Mass316.20384475 g/mol
    Topological Polar Surface Area57.5 Ų
    Heavy Atom Count23
    Formal Charge0
    Complexity612
    Isotope Atom Count0
    Defined Atom Stereocenter Count9
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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      15?,16?-dimethylene-5?-androstan-17-one

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