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    CAS 82543-16-6

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 82543-16-6, 3b,5b-dihydroxy-6b,7b,15b,16b-dimethylene-5b-androst-17-one, 3beta,5-dihydroxy-6beta,7beta;15beta,16beta-dimethylene-5beta-androstan-17-one, (1r,2r,4r,5r,7s,10r,11s,14s,16s,18s,19s)-5,7-dihydroxy-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecan-15-one, 6beta,7beta,15beta,16beta-dimethylene-3beta,5beta-dihydroxyandrostan-17-one, (2s,4ar,4bs,6as,7as,8as,8bs,8cr,8dr,9ar,9br)-2,9b-dihydroxy-4a,6a-dimethylhexadecahydro-1h-cyclopropa[4,5]cyclopenta[1,2-a]cyclopropa[l]phenanthren-7(7ah)-one
    Molecular Formula
    C21H30O3
    Molecular Weight
    330.5  g/mol
    InChI Key
    GWUFXQIQXPASJU-VJWUOOCFSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1R,2R,4R,5R,7S,10R,11S,14S,16S,18S,19S)-5,7-dihydroxy-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecan-15-one
    2.1.2 InChI
    InChI=1S/C21H30O3/c1-19-5-4-14-16(17(19)11-7-12(11)18(19)23)13-8-15(13)21(24)9-10(22)3-6-20(14,21)2/h10-17,22,24H,3-9H2,1-2H3/t10-,11+,12-,13-,14-,15+,16+,17-,19-,20+,21+/m0/s1
    2.1.3 InChI Key
    GWUFXQIQXPASJU-VJWUOOCFSA-N
    2.1.4 Canonical SMILES
    CC12CCC(CC1(C3CC3C4C2CCC5(C4C6CC6C5=O)C)O)O
    2.1.5 Isomeric SMILES
    C[C@]12CC[C@@H](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]6C5=O)C)O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 82543-16-6

    2. 3b,5b-dihydroxy-6b,7b,15b,16b-dimethylene-5b-androst-17-one

    3. 3beta,5-dihydroxy-6beta,7beta;15beta,16beta-dimethylene-5beta-androstan-17-one

    4. (1r,2r,4r,5r,7s,10r,11s,14s,16s,18s,19s)-5,7-dihydroxy-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecan-15-one

    5. 6beta,7beta,15beta,16beta-dimethylene-3beta,5beta-dihydroxyandrostan-17-one

    6. (2s,4ar,4bs,6as,7as,8as,8bs,8cr,8dr,9ar,9br)-2,9b-dihydroxy-4a,6a-dimethylhexadecahydro-1h-cyclopropa[4,5]cyclopenta[1,2-a]cyclopropa[l]phenanthren-7(7ah)-one

    7. Ec 617-347-4

    8. Schembl13936420

    9. Mfcd09952196

    10. Zinc72399748

    11. Akos025311213

    12. (3s,5r,6r,7r,8r,9s,10r,13s,14s,15s, 16s)-octadecahydro-3,5-dihydroxy-10,13-dimethyl-17h-dicyclopropa(6,7:15,16)cyclopenta(a)phenanthren-17-one

    13. Ac-28721

    14. As-13047

    15. C76643

    16. 543d166

    17. Q-102812

    18. 3?,5?-dihydroxy-6?,7?;15?,16?-dimethylene-androst-17-one

    19. 6?,7?,15?,16?-dimethylene-3?,5?-dihydroxyandrostan-17-one

    20. 7b-hydroxy-15b,16b-methylene-3b-pivaloyloxy-5 Androsten-17-one

    21. 6

    22. A,7

    23. A,15

    24. A,16

    25. A-dimethylene-3

    26. A,5

    27. A-dihydroxyandrostan-17-one

    28. 3beta,5-dihydroxy-6beta,7beta:15beta,16beta-dimethylene-5beta-androstane-17-one

    29. 3beta,5-dihydroxy-6beta,7beta15beta,16beta-dimethylene-5beta-androstan-17-one

    30. (2s,4ar,4bs,6as,7as,9as,9br,9cr,11as)-2,11a-dihydroxy-4a,6a-dimethyloctadecahydro-7h-cyclobuta[4,5]cyclopenta[1,2-a]phenanthren-7-on E

    2.3 Create Date
    2007-02-08
    3 Chemical and Physical Properties
    Molecular Weight 330.5 g/mol
    Molecular Formula C21H30O3
    XLogP32.4
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count0
    Exact Mass330.21949481 g/mol
    Monoisotopic Mass330.21949481 g/mol
    Topological Polar Surface Area57.5 Ų
    Heavy Atom Count24
    Formal Charge0
    Complexity645
    Isotope Atom Count0
    Defined Atom Stereocenter Count11
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1