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    CAS 128173-53-5

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    CAS 128173-53-5
    Also known as: 128173-53-5, Escitalopram related compound a, Citadiol hemidtta, (s,s,s)-, 9nth34fq9r, (2s,3s)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;4-[(1s)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile, (s)-4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)-benzonitrile di-p-tolu
    Molecular Formula
    C60H64F2N4O12
    Molecular Weight
    1071.2  g/mol
    InChI Key
    XADVDTANOZJZTP-XZWFXUMZSA-N
    FDA UNII
    9NTH34FQ9R
    1 2D Structure

    CAS 128173-53-5

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;4-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile
    2.1.2 InChI
    InChI=1S/2C20H23FN2O2.C20H18O8/c2*1-23(2)11-3-10-20(25,17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24;1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14/h2*4-9,12,24-25H,3,10-11,14H2,1-2H3;3-10,15-16H,1-2H3,(H,21,22)(H,23,24)/t2*20-;15-,16-/m000/s1
    2.1.3 InChI Key
    XADVDTANOZJZTP-XZWFXUMZSA-N
    2.1.4 Canonical SMILES
    CC1=CC=C(C=C1)C(=O)OC(C(C(=O)O)OC(=O)C2=CC=C(C=C2)C)C(=O)O.CN(C)CCCC(C1=CC=C(C=C1)F)(C2=C(C=C(C=C2)C#N)CO)O.CN(C)CCCC(C1=CC=C(C=C1)F)(C2=C(C=C(C=C2)C#N)CO)O
    2.1.5 Isomeric SMILES
    CC1=CC=C(C=C1)C(=O)O[C@@H]([C@@H](C(=O)O)OC(=O)C2=CC=C(C=C2)C)C(=O)O.CN(C)CCC[C@](C1=CC=C(C=C1)F)(C2=C(C=C(C=C2)C#N)CO)O.CN(C)CCC[C@](C1=CC=C(C=C1)F)(C2=C(C=C(C=C2)C#N)CO)O
    2.2 Other Identifiers
    2.2.1 UNII
    9NTH34FQ9R
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 128173-53-5

    2. Escitalopram Related Compound A

    3. Citadiol Hemidtta, (s,s,s)-

    4. 9nth34fq9r

    5. (2s,3s)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic Acid;4-[(1s)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile

    6. (s)-4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)-benzonitrile Di-p-tolu

    7. 4-[(1s)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile Hemi-(+)-di-p-toluoyltartrate

    8. Unii-9nth34fq9r

    9. Dtxsid70704881

    10. Akos025402256

    11. Ac-6936

    12. (s)-citadiol Hemi-bis-4-toluoyl-d-tartrate

    13. Escitalopram Related Compound A [usp-rs]

    14. J-513493

    15. Q27272798

    16. 4-{4-(dimethylamino)-[(4''-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)}benzonitrile

    17. (-)-4-(4-dimethylamino)-1-(4-fluorophenyl)-1-(hydroxybuty)-3-hydroxymethyl)-benzonitrile,hemi D-(+)-di-p-toloyltartaric Acid Salt

    18. (2s,3s)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic Acid--4-[(1s)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile (1/2)

    19. 4-(4-dimethylamino)-1-(4-fluorophenyl)-1-(hydroxy-buty)-3-hydroxymethyl)-benzonitrile Hemi D-(+)-di-p-toloyltartaric Acid Salt

    2.4 Create Date
    2011-11-16
    3 Chemical and Physical Properties
    Molecular Weight 1071.2 g/mol
    Molecular Formula C60H64F2N4O12
    Hydrogen Bond Donor Count6
    Hydrogen Bond Acceptor Count18
    Rotatable Bond Count23
    Exact Mass1070.44887981 g/mol
    Monoisotopic Mass1070.44887981 g/mol
    Topological Polar Surface Area262 Ų
    Heavy Atom Count78
    Formal Charge0
    Complexity989
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count3
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