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    CAS 50588-42-6

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 50588-42-6, (5alpha)-androsta-2,16-dien-17-yl acetate, (5alpha)-androsta-2,16-dien-17-ol 17-acetate, [(5s,8r,9s,10s,13s,14s)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-1h-cyclopenta[a]phenanthren-17-yl] acetate, (5s,8r,9s,10s,13s,14s)-10,13-dimethyl-4,5,6,7,8,9,10,11,12,13,14,15-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl acetate, Mfcd00271146
    Molecular Formula
    C21H30O2
    Molecular Weight
    314.5  g/mol
    InChI Key
    PEPMRHLQYPCJPR-KPKYYQPRSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
    2.1.2 InChI
    InChI=1S/C21H30O2/c1-14(22)23-19-10-9-17-16-8-7-15-6-4-5-12-20(15,2)18(16)11-13-21(17,19)3/h4-5,10,15-18H,6-9,11-13H2,1-3H3/t15-,16+,17+,18+,20+,21+/m1/s1
    2.1.3 InChI Key
    PEPMRHLQYPCJPR-KPKYYQPRSA-N
    2.1.4 Canonical SMILES
    CC(=O)OC1=CCC2C1(CCC3C2CCC4C3(CC=CC4)C)C
    2.1.5 Isomeric SMILES
    CC(=O)OC1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC=CC4)C)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 50588-42-6

    2. (5alpha)-androsta-2,16-dien-17-yl Acetate

    3. (5alpha)-androsta-2,16-dien-17-ol 17-acetate

    4. [(5s,8r,9s,10s,13s,14s)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-1h-cyclopenta[a]phenanthren-17-yl] Acetate

    5. (5s,8r,9s,10s,13s,14s)-10,13-dimethyl-4,5,6,7,8,9,10,11,12,13,14,15-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl Acetate

    6. Mfcd00271146

    7. 17-acetoxy-5alpha-androsta-2,16-diene

    8. 17-acetoxy-5?-androsta-2,16-diene

    9. Ec 610-545-1

    10. Schembl20527966

    11. Dtxsid50677362

    12. Bcp13480

    13. Bcp22386

    14. Zinc2562680

    15. Akos015907218

    16. 17-acetoxy-5 -androsta-2,16-diene

    17. 112gi010

    18. Cs-0453054

    19. 588a426

    20. A871512

    21. Q-101011

    2.3 Create Date
    2010-10-28
    3 Chemical and Physical Properties
    Molecular Weight 314.5 g/mol
    Molecular Formula C21H30O2
    XLogP35.6
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count2
    Exact Mass314.224580195 g/mol
    Monoisotopic Mass314.224580195 g/mol
    Topological Polar Surface Area26.3 Ų
    Heavy Atom Count23
    Formal Charge0
    Complexity574
    Isotope Atom Count0
    Defined Atom Stereocenter Count6
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1