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    Technical details about CAS 1885104-64-2, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 1885104-64-2

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    PharmaCompass

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    2D Structure
    1. Also known as: Schembl20873760, 1885104-64-2, 1908444-27-8, (3, A,5, A,7
    Molecular Formula
    C26H42O4
    Molecular Weight
    418.6  g/mol
    InChI Key
    NJXXWLPIJNFPHG-ZWVRHZPBSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (4R)-4-[(3R,5R,6Z,7S,8S,9S,10R,13R,14S,17R)-6-ethylidene-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
    2.1.2 InChI
    InChI=1S/C26H42O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h5,15-16,18-21,23-24,27,30H,6-14H2,1-4H3,(H,28,29)/b17-5-/t15-,16-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1
    2.1.3 InChI Key
    NJXXWLPIJNFPHG-ZWVRHZPBSA-N
    2.1.4 Canonical SMILES
    CC=C1C2CC(CCC2(C3CCC4(C(C3C1O)CCC4C(C)CCC(=O)O)C)C)O
    2.1.5 Isomeric SMILES
    C/C=C\1/[C@@H]2C[C@@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3[C@@H]1O)CC[C@@H]4[C@H](C)CCC(=O)O)C)C)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Schembl20873760

    2. 1885104-64-2

    3. 1908444-27-8

    4. (3

    5. A,5

    6. A,7

    7. A)-6-ethylidene-3,7-dihydroxycholan-24-oic Acid

    8. (3

    9. A,5

    10. A,6z,7

    11. A)-6-ethylidene-3,7-dihydroxy-cholan-24-oic Acid

    2.3 Create Date
    2019-07-20
    3 Chemical and Physical Properties
    Molecular Weight 418.6 g/mol
    Molecular Formula C26H42O4
    XLogP34.8
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count4
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area77.8
    Heavy Atom Count30
    Formal Charge0
    Complexity701
    Isotope Atom Count0
    Defined Atom Stereocenter Count10
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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