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    SAGE 718

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Sage-718, Sage718, Dalzanemdor [inn], 8ens5k3jw8, 1629853-48-0, (25s)-26,26,26-trifluoro-3alpha-methyl-24-norcholest- 5-ene-3beta,25-diol
    Molecular Formula
    C27H43F3O2
    Molecular Weight
    456.6  g/mol
    InChI Key
    BVBRUQYHUXKZMQ-JNVAYQLDSA-N
    FDA UNII
    8ENS5K3JW8
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-17-[(2R,5S)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
    2.1.2 InChI
    InChI=1S/C27H43F3O2/c1-17(10-13-26(5,32)27(28,29)30)20-8-9-21-19-7-6-18-16-23(2,31)14-15-24(18,3)22(19)11-12-25(20,21)4/h6,17,19-22,31-32H,7-16H2,1-5H3/t17-,19+,20-,21+,22+,23+,24+,25-,26+/m1/s1
    2.1.3 InChI Key
    BVBRUQYHUXKZMQ-JNVAYQLDSA-N
    2.1.4 Canonical SMILES
    CC(CCC(C)(C(F)(F)F)O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)(C)O)C)C
    2.1.5 Isomeric SMILES
    C[C@H](CC[C@@](C)(C(F)(F)F)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@](C4)(C)O)C)C
    2.2 Other Identifiers
    2.2.1 UNII
    8ENS5K3JW8
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Sage-718

    2. Sage718

    3. Dalzanemdor [inn]

    4. 8ens5k3jw8

    5. 1629853-48-0

    6. (25s)-26,26,26-trifluoro-3alpha-methyl-24-norcholest- 5-ene-3beta,25-diol

    7. (3beta,24s)-25,25,25-trifluoro-3-methyl-26,27-dinorergost-5-ene-3,24-diol

    8. (3s,8s,9s,10r,13r,14s,17r)-3,10,13-trimethyl-17-[(2r,5s)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

    9. Unii-8ens5k3jw8

    10. Schembl16139912

    11. Gtpl12050

    12. Glxc-25940

    13. Ex-a6875

    14. Compound 5 [pmid: 35785990]

    15. Hy-147260

    16. Cs-0542316

    17. 26,27-dinorergost-5-ene-3,24-diol, 25,25,25-trifluoro-3-methyl-, (3beta,24s)-

    18. (3s,8s,9s,10r,13r,14s,17r)-3,10,13-trimethyl-17-((2r,5s)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-ol

    19. 26,27-dinorergost-5-ene-3,24-diol, 25,25,25-trifluoro-3-methyl-, (3.beta.,24s)-

    2.4 Create Date
    2014-12-31
    3 Chemical and Physical Properties
    Molecular Weight 456.6 g/mol
    Molecular Formula C27H43F3O2
    XLogP37.2
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count4
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area40.5
    Heavy Atom Count32
    Formal Charge0
    Complexity763
    Isotope Atom Count0
    Defined Atom Stereocenter Count9
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1