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    CAS 1199945-26-0

    PharmaCompass
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    2D Structure
    Also known as: 1199945-26-0, (1s)-2-[benzyl-[(2s)-2-[(2s)-6-fluoro-3,4-dihydro-2h-chromen-2-yl]-2-hydroxyethyl]amino]-1-[(2r)-6-fluoro-3,4-dihydro-2h-chromen-2-yl]ethanol, Schembl6855663, Dtxsid70657621, Dtxsid801019604, 876666-07-8
    Molecular Formula
    C29H31F2NO4
    Molecular Weight
    495.6  g/mol
    InChI Key
    STEPXTPIBUXRLE-YFVZOPNBSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1S)-2-[benzyl-[(2S)-2-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyethyl]amino]-1-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethanol
    2.1.2 InChI
    InChI=1S/C29H31F2NO4/c30-22-8-12-26-20(14-22)6-10-28(35-26)24(33)17-32(16-19-4-2-1-3-5-19)18-25(34)29-11-7-21-15-23(31)9-13-27(21)36-29/h1-5,8-9,12-15,24-25,28-29,33-34H,6-7,10-11,16-18H2/t24-,25-,28-,29+/m0/s1
    2.1.3 InChI Key
    STEPXTPIBUXRLE-YFVZOPNBSA-N
    2.1.4 Canonical SMILES
    C1CC2=C(C=CC(=C2)F)OC1C(CN(CC3=CC=CC=C3)CC(C4CCC5=C(O4)C=CC(=C5)F)O)O
    2.1.5 Isomeric SMILES
    C1CC2=C(C=CC(=C2)F)O[C@H]1[C@H](CN(CC3=CC=CC=C3)C[C@@H]([C@@H]4CCC5=C(O4)C=CC(=C5)F)O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1199945-26-0

    2. (1s)-2-[benzyl-[(2s)-2-[(2s)-6-fluoro-3,4-dihydro-2h-chromen-2-yl]-2-hydroxyethyl]amino]-1-[(2r)-6-fluoro-3,4-dihydro-2h-chromen-2-yl]ethanol

    3. Schembl6855663

    4. Dtxsid70657621

    5. Dtxsid801019604

    6. 876666-07-8

    7. Zinc38211801

    8. J-004227

    9. (+/-)[r*,s*,s*,s*]-alpha,alpha'-[(phenylmethyl)imino-bis (methylene)] Bis [6-fluoro-3,4-dihydro-2h-1-benzopyran-2-methanol]

    10. (1s)-2-(benzyl{(2s)-2-[(2r)-6-fluoro-3,4-dihydro-2h-chromen-2-yl]-2-hydroxyethyl}amino)-1-[(2s)-6-fluoro-3,4-dihydro-2h-chromen-2-yl]ethanol

    11. (alphas,alpha's,2r,2's)-alpha,alpha'-[[(phenylmethyl)imino]bis(methylene)]bis[6-fluoro-3,4-dihydro-2h-1-benzopyran-2-methanol

    2.3 Create Date
    2009-08-10
    3 Chemical and Physical Properties
    Molecular Weight 495.6 g/mol
    Molecular Formula C29H31F2NO4
    XLogP35
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count8
    Exact Mass495.22211479 g/mol
    Monoisotopic Mass495.22211479 g/mol
    Topological Polar Surface Area62.2 Ų
    Heavy Atom Count36
    Formal Charge0
    Complexity634
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1