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    Technical details about Escin, monosodium salt, learn more about the structure, uses, toxicity, action, side effects and more

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    Escin monosodium salt

    APIs // Active Pharmaceutical Ingredients

    DOSSIERs // Finished Dosage Forms

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    2D Structure
    1. Also known as: Sodium aescinate, 20977-05-3, Escin monosodium salt, Escin, sodium salt, Na-aescinat, Aescin sodium salt
    Molecular Formula
    C54H84NaO23+
    Molecular Weight
    1124.2  g/mol
    InChI Key
    OJTQULAMLNBGOY-RRKCPRGASA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    sodium;(2S,3S,4S,5R,6R)-6-[[(1R,3S,8S,20S)-22-[(3-acetyloxy-2-methylbutanoyl)oxymethyl]-21-hydroxy-8-(hydroxymethyl)-3,4,8,12,19,19-hexamethyl-23-oxahexacyclo[18.2.1.03,16.04,13.07,12.017,22]tricos-15-en-9-yl]oxy]-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
    2.1.2 InChI
    InChI=1S/C54H84O23.Na/c1-22(23(2)71-24(3)57)45(68)70-21-54-26-16-49(4,5)43(42(54)65)73-32(54)17-53(9)25(26)10-11-30-50(6)14-13-31(51(7,20-56)29(50)12-15-52(30,53)8)74-48-40(76-46-36(62)33(59)27(58)19-69-46)38(64)39(41(77-48)44(66)67)75-47-37(63)35(61)34(60)28(18-55)72-47;/h10,22-23,26-43,46-48,55-56,58-65H,11-21H2,1-9H3,(H,66,67);/q;+1/t22?,23?,26?,27-,28-,29?,30?,31?,32-,33+,34-,35+,36-,37-,38+,39+,40-,41+,42?,43-,46+,47-,48-,50?,51-,52?,53-,54?;/m1./s1
    2.1.3 InChI Key
    OJTQULAMLNBGOY-RRKCPRGASA-N
    2.1.4 Canonical SMILES
    CC(C(C)OC(=O)C)C(=O)OCC12C3CC(C(C1O)OC2CC4(C3=CCC5C4(CCC6C5(CCC(C6(C)CO)OC7C(C(C(C(O7)C(=O)O)OC8C(C(C(C(O8)CO)O)O)O)O)OC9C(C(C(CO9)O)O)O)C)C)C)(C)C.[Na+]
    2.1.5 Isomeric SMILES
    CC(C(C)OC(=O)C)C(=O)OCC12[C@H]3C[C@@]4(C(=CCC5C4(CCC6C5(CCC([C@]6(C)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)C)C)C1CC([C@@H](C2O)O3)(C)C)C.[Na+]
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Sodium Aescinate

    2.2.2 Depositor-Supplied Synonyms

    1. Sodium Aescinate

    2. 20977-05-3

    3. Escin Monosodium Salt

    4. Escin, Sodium Salt

    5. Na-aescinat

    6. Aescin Sodium Salt

    7. Aescusan Sodium Salt

    8. Sodium-aescinate

    9. Escin,monosodiumsalt

    10. Einecs 244-133-4

    11. A-4760

    12. Akos026750634

    13. D85121

    2.3 Create Date
    2005-08-09
    3 Chemical and Physical Properties
    Molecular Weight 1124.2 g/mol
    Molecular Formula C54H84NaO23+
    Hydrogen Bond Donor Count11
    Hydrogen Bond Acceptor Count23
    Rotatable Bond Count16
    Exact Mass1123.53010820 g/mol
    Monoisotopic Mass1123.53010820 g/mol
    Topological Polar Surface Area357 Ų
    Heavy Atom Count78
    Formal Charge1
    Complexity2230
    Isotope Atom Count0
    Defined Atom Stereocenter Count18
    Undefined Atom Stereocenter Count10
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
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