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    Chemistry

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    Also known as: Magnacort, Ethamicort, Ulcort, Hydrocortamate hcl, 125-03-1, Nsc-12884
    Molecular Formula
    C27H42ClNO6
    Molecular Weight
    512.1  g/mol
    InChI Key
    AKQNAIYKSALPKV-OYHXESGYSA-N
    FDA UNII
    9QM8U7R83W
    Ethamicort
    1 2D Structure

    Ethamicort

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(diethylamino)acetate;hydrochloride
    2.1.2 InChI
    InChI=1S/C27H41NO6.ClH/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4;/h13,19-21,24,30,33H,5-12,14-16H2,1-4H3;1H/t19-,20-,21-,24+,25-,26-,27-;/m0./s1
    2.1.3 InChI Key
    AKQNAIYKSALPKV-OYHXESGYSA-N
    2.1.4 Canonical SMILES
    CCN(CC)CC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)O.Cl
    2.1.5 Isomeric SMILES
    CCN(CC)CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O.Cl
    2.2 Other Identifiers
    2.2.1 UNII
    9QM8U7R83W
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Magnacort

    2. Ethamicort

    3. Ulcort

    4. Hydrocortamate Hcl

    5. 125-03-1

    6. Nsc-12884

    7. 9qm8u7r83w

    8. Chebi:50854

    9. Hydrocortisone 21-(diethylamino)acetate Hydrochloride

    10. Einecs 204-723-4

    11. Unii-9qm8u7r83w

    12. Hydrocortamate Chloride

    13. 17-hydroxycorticosterone 21-(diethylamino)acetate Hydrochloride

    14. 11beta,17alpha,21-trihydroxypregn-4-ene-3,20-dione 21-diethylaminoacetate Hydrochloride

    15. Schembl1237011

    16. Chembl1200635

    17. Cortisol, 21-ester With N,n-diethylglycine, Hydrochloride

    18. Dtxsid301027630

    19. Glycine, N,n-diethyl-, 21-ester With Cortisol, Hydrochloride

    20. Nsc12884

    21. Nsc 12884

    22. Cortisol,n-diethylglycine, Hydrochloride

    23. Hydrocortamate Hydrochloride [mi]

    24. Glycine, N,n-diethyl-, (11beta)-11,17-dihydroxy-3,20-dioxopregn-4-en-21-yl Ester, Hydrochloride

    25. Hydrocortamate Hydrochloride [mart.]

    26. Hydrocortamate Hydrochloride [who-dd]

    27. Hydrocortamate Hydrochloride [orange Book]

    28. Hydrocortisone 21-diethylaminoacetate Hydrochloride

    29. Q27122238

    30. 17-hydroxycorticosterone 21-diethylaminoacetate Hydrochloride

    31. [2-[(8s,9s,10r,11s,13s,14s,17r)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(diethylamino)acetate;hydrochloride

    32. 11.beta.,17.alpha.,21-trihydroxypregn-4-ene-3,20-dione 21-diethylaminoacetate Hydrochloride

    33. Glycine,n-diethyl-, (11.beta.)-11,17-dihydroxy-3,20-dioxopregn-4-en-21-yl Ester, Hydrochloride

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 512.1 g/mol
    Molecular Formula C27H42ClNO6
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count8
    Exact Mass511.2700658 g/mol
    Monoisotopic Mass511.2700658 g/mol
    Topological Polar Surface Area104 Ų
    Heavy Atom Count35
    Formal Charge0
    Complexity880
    Isotope Atom Count0
    Defined Atom Stereocenter Count7
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2

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