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

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    Safflower Yellow

    APIs // Active Pharmaceutical Ingredients

    DOSSIERs // Finished Dosage Forms

    PharmaCompass

    Symbiotec: Global API manufacturer, specializing in Cortico-Steroids & Steroid-Hormone APIs.

    Metrochem has been delivering customized volume & quality products to customers across the world, taking utmost care of their needs.

    2D Structure
    1. Also known as:
    Molecular Formula
    C43H42O22
    Molecular Weight
    910.8  g/mol
    InChI Key
    UZPQVEVQJJKELH-IRTWTMQLSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S,6Z)-6-[[(3E,5R)-2,5-dihydroxy-3-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-4,6-dioxo-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexen-1-yl]methylidene]-2,5-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione
    2.1.2 InChI
    InChI=1S/C43H42O22/c44-14-24-30(52)32(54)34(56)40(64-24)42(62)36(58)20(28(50)26(38(42)60)22(48)11-5-16-1-7-18(46)8-2-16)13-21-29(51)27(23(49)12-6-17-3-9-19(47)10-4-17)39(61)43(63,37(21)59)41-35(57)33(55)31(53)25(15-45)65-41/h1-13,24-25,30-35,40-41,44-48,50-57,62-63H,14-15H2/b11-5+,12-6+,21-13-,26-22+/t24-,25-,30-,31-,32+,33+,34-,35-,40-,41-,42-,43+/m1/s1
    2.1.3 InChI Key
    UZPQVEVQJJKELH-IRTWTMQLSA-N
    2.1.4 Canonical SMILES
    C1=CC(=CC=C1C=CC(=O)C2=C(C(=CC3=C(C(=C(C=CC4=CC=C(C=C4)O)O)C(=O)C(C3=O)(C5C(C(C(C(O5)CO)O)O)O)O)O)C(=O)C(C2=O)(C6C(C(C(C(O6)CO)O)O)O)O)O)O
    2.1.5 Isomeric SMILES
    C1=CC(=CC=C1/C=C/C(=O)C2=C(/C(=C/C3=C(/C(=C(/C=C/C4=CC=C(C=C4)O)\O)/C(=O)[C@](C3=O)([C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)/C(=O)[C@](C2=O)([C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O
    2.2 Create Date
    2006-04-29
    3 Chemical and Physical Properties
    Molecular Weight 910.8 g/mol
    Molecular Formula C43H42O22
    XLogP3-2
    Hydrogen Bond Donor Count15
    Hydrogen Bond Acceptor Count22
    Rotatable Bond Count10
    Exact Mass910.21677296 g/mol
    Monoisotopic Mass910.21677296 g/mol
    Topological Polar Surface Area407 Ų
    Heavy Atom Count65
    Formal Charge0
    Complexity2100
    Isotope Atom Count0
    Defined Atom Stereocenter Count12
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count4
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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