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    CAS 651324-08-2

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    CAS 651324-08-2
    Also known as: 651324-08-2, Ethyl (3r,4r,5s)-4-n-acetyl(1,1-dimethylethyl)amino-5-n,n-diallylamino-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylate monohydrochloride, Ethyl (3r,4r,5s)-4-(n-(tert-butyl)acetamido)-5-(diallylamino)-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylate hydrochloride, Ethyl (3r,4r,5s)-4-[acetyl(tert-butyl)amino]-5-[bis(prop-2-enyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride, Dfo-10, Dtxsid70670032
    Molecular Formula
    C26H45ClN2O4
    Molecular Weight
    485.1  g/mol
    InChI Key
    PUBKCMTVXFIUCX-BAUONJEJSA-N
    1 2D Structure

    CAS 651324-08-2

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    ethyl (3R,4R,5S)-4-[acetyl(tert-butyl)amino]-5-[bis(prop-2-enyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride
    2.1.2 InChI
    InChI=1S/C26H44N2O4.ClH/c1-10-15-27(16-11-2)22-17-20(25(30)31-14-5)18-23(32-21(12-3)13-4)24(22)28(19(6)29)26(7,8)9;/h10-11,18,21-24H,1-2,12-17H2,3-9H3;1H/t22-,23+,24+;/m0./s1
    2.1.3 InChI Key
    PUBKCMTVXFIUCX-BAUONJEJSA-N
    2.1.4 Canonical SMILES
    CCC(CC)OC1C=C(CC(C1N(C(=O)C)C(C)(C)C)N(CC=C)CC=C)C(=O)OCC.Cl
    2.1.5 Isomeric SMILES
    CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1N(C(=O)C)C(C)(C)C)N(CC=C)CC=C)C(=O)OCC.Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 651324-08-2

    2. Ethyl (3r,4r,5s)-4-n-acetyl(1,1-dimethylethyl)amino-5-n,n-diallylamino-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylate Monohydrochloride

    3. Ethyl (3r,4r,5s)-4-(n-(tert-butyl)acetamido)-5-(diallylamino)-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylate Hydrochloride

    4. Ethyl (3r,4r,5s)-4-[acetyl(tert-butyl)amino]-5-[bis(prop-2-enyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride

    5. Dfo-10

    6. Dtxsid70670032

    7. Akos015964401

    8. Ac-25904

    9. Bs-49599

    10. Cs-0092580

    11. H11230

    12. 324a082

    13. A848322

    14. (3r,4r,5s)-ethyl 4-(n-(tert-butyl)acetamido)-5-(diallylamino)-3-(pentan-3-yloxy)cyclohex-1-enecarboxylate Hcl

    15. (3r,4r,5s)-ethyl4-(n-(tert-butyl)acetamido)-5-(diallylamino)-3-(pentan-3-yloxy)cyclohex-1-enecarboxylatehydrochloride

    16. Ethyl (3r,4r,5s)-4-[acetyl(tert-butyl)amino]-5-[di(prop-2-en-1-yl)amino]-3-[(pentan-3-yl)oxy]cyclohex-1-ene-1-carboxylate--hydrogen Chloride (1/1)

    2.3 Create Date
    2010-05-14
    3 Chemical and Physical Properties
    Molecular Weight 485.1 g/mol
    Molecular Formula C26H45ClN2O4
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count14
    Exact Mass484.3067856 g/mol
    Monoisotopic Mass484.3067856 g/mol
    Topological Polar Surface Area59.1 Ų
    Heavy Atom Count33
    Formal Charge0
    Complexity666
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
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