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Suanfarma Suanfarma

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    Technical details about Schellack, learn more about the structure, uses, toxicity, action, side effects and more

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    Schellack

    REF. STANDARDS & IMPURITIES

    PharmaCompass

    Inke S.A: APIs manufacturing plant.

    ChemWerth works in generic API development & supply, non-infringement patent strategy development and regulatory support.

    2D Structure
    1. Also known as: 9000-59-3, (2r,6s,7r,10s)-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylic acid;9,10,15-trihydroxypentadecanoic acid, Q429659
    Molecular Formula
    C30H50O11
    Molecular Weight
    586.7  g/mol
    InChI Key
    ZLGIYFNHBLSMPS-ATJNOEHPSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2R,6S,7R,10S)-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylic acid;9,10,15-trihydroxypentadecanoic acid
    2.1.2 InChI
    InChI=1S/C15H20O6.C15H30O5/c1-14(6-16)9-5-15(11(17)4-7(9)12(18)19)8(13(20)21)2-3-10(14)15;16-12-8-4-6-10-14(18)13(17)9-5-2-1-3-7-11-15(19)20/h4,8-11,16-17H,2-3,5-6H2,1H3,(H,18,19)(H,20,21);13-14,16-18H,1-12H2,(H,19,20)/t8-,9-,10?,11-,14+,15?;/m0./s1
    2.1.3 InChI Key
    ZLGIYFNHBLSMPS-ATJNOEHPSA-N
    2.1.4 Canonical SMILES
    CC1(C2CCC(C23CC1C(=CC3O)C(=O)O)C(=O)O)CO.C(CCCC(C(CCCCCO)O)O)CCCC(=O)O
    2.1.5 Isomeric SMILES
    C[C@]1([C@H]2CC3(C1CC[C@H]3C(=O)O)[C@H](C=C2C(=O)O)O)CO.C(CCCC(C(CCCCCO)O)O)CCCC(=O)O
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Shellac Ammonium Salt

    2.2.2 Depositor-Supplied Synonyms

    1. 9000-59-3

    2. (2r,6s,7r,10s)-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylic Acid;9,10,15-trihydroxypentadecanoic Acid

    3. Q429659

    2.3 Create Date
    2006-06-06
    3 Chemical and Physical Properties
    Molecular Weight 586.7 g/mol
    Molecular Formula C30H50O11
    Hydrogen Bond Donor Count8
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count17
    Exact Mass586.33531241 g/mol
    Monoisotopic Mass586.33531241 g/mol
    Topological Polar Surface Area213 Ų
    Heavy Atom Count41
    Formal Charge0
    Complexity773
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count4
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
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