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    Sodium-Copper Chlorin E6

    ACTIVE PHARMA INGREDIENTS

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    $ API Ref.Price (USD/KG) : 124Xls

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    2D Structure
    Also known as: 85536-03-4, Chlorophyllin sodium copper salt, Copper;trisodium;3-[20-(carboxylatomethyl)-18-(dioxidomethylidene)-8-ethenyl-13-ethyl-3,7,12,17-tetramethyl-2,3-dihydroporphyrin-23-id-2-yl]propanoate, Chlorophyllins, Chlorophyllide cu complex sodium salt, Derifil (tn)
    Molecular Formula
    C34H31CuN4Na3O6
    Molecular Weight
    724.1  g/mol
    InChI Key
    HWDGVJUIHRPKFR-UHFFFAOYSA-I
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    copper;trisodium;3-[20-(carboxylatomethyl)-18-(dioxidomethylidene)-8-ethenyl-13-ethyl-3,7,12,17-tetramethyl-2,3-dihydroporphyrin-23-id-2-yl]propanoate
    2.1.2 InChI
    InChI=1S/C34H36N4O6.Cu.3Na/c1-7-19-15(3)23-12-25-17(5)21(9-10-29(39)40)32(37-25)22(11-30(41)42)33-31(34(43)44)18(6)26(38-33)14-28-20(8-2)16(4)24(36-28)13-27(19)35-23;;;;/h7,12-14,17,21H,1,8-11H2,2-6H3,(H5,35,36,37,38,39,40,41,42,43,44);;;;/q;+2;3*+1/p-5
    2.1.3 InChI Key
    HWDGVJUIHRPKFR-UHFFFAOYSA-I
    2.1.4 Canonical SMILES
    CCC1=C(C2=CC3=NC(=CC4=NC(=C(C5=NC(=C(C5=C([O-])[O-])C)C=C1[N-]2)CC(=O)[O-])C(C4C)CCC(=O)[O-])C(=C3C=C)C)C.[Na+].[Na+].[Na+].[Cu+2]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 85536-03-4

    2. Chlorophyllin Sodium Copper Salt

    3. Copper;trisodium;3-[20-(carboxylatomethyl)-18-(dioxidomethylidene)-8-ethenyl-13-ethyl-3,7,12,17-tetramethyl-2,3-dihydroporphyrin-23-id-2-yl]propanoate

    4. Chlorophyllins

    5. Chlorophyllide Cu Complex Sodium Salt

    6. Derifil (tn)

    7. Einecs 287-483-3

    8. Sodiumcopperchlorophyllin

    9. Dsstox_cid_25956

    10. Dsstox_rid_81252

    11. Dsstox_gsid_45956

    12. Sodium Copper Chlorophyllin (jan)

    13. Bcp30570

    14. Tox21_111482

    15. Akos037515776

    16. Chlorophyllin Copper Complex Sodium (usp)

    17. Cas-11006-34-1

    18. D06465

    19. J-002369

    20. W-107061

    21. Cuprate(3-), [(7s,8s)-3-carboxy-5-(carboxymethyl)-13-ethenyl-18-ethyl-7,8-dihydro-2,8,12,17-tetramethyl-21h,23h-porphine-7-propanoato(5-)-.kappa.n21,.kappa.n22,.kappa.n23,.kappa.n24]-, Trisodium, (sp-4-2)-

    22. Natural Green 3;potassium Sodium Copper Chlorophyllin;chlorophyl Cu Complex;copper Sodium Chlorophyllin

    2.3 Create Date
    2008-02-08
    3 Chemical and Physical Properties
    Molecular Weight 724.1 g/mol
    Molecular Formula C34H31CuN4Na3O6
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count5
    Exact Mass723.123265 g/mol
    Monoisotopic Mass723.123265 g/mol
    Topological Polar Surface Area165 Ų
    Heavy Atom Count48
    Formal Charge0
    Complexity1750
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count2
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count5