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    Primulaverin

    REF. STANDARDS & IMPURITIES

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 154-61-0, 0b99ic5k2e, Methyl 5-methoxy-2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybenzoate, Unii-0b99ic5k2e, Primulaveroside, Primulaverin [mi]
    Molecular Formula
    C20H28O13
    Molecular Weight
    476.4  g/mol
    InChI Key
    CDWVFJJMYKSVHM-HSMQXHTESA-N
    FDA UNII
    0B99IC5K2E
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl 5-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybenzoate
    2.1.2 InChI
    InChI=1S/C20H28O13/c1-28-8-3-4-11(9(5-8)18(27)29-2)32-20-17(26)15(24)14(23)12(33-20)7-31-19-16(25)13(22)10(21)6-30-19/h3-5,10,12-17,19-26H,6-7H2,1-2H3/t10-,12-,13+,14-,15+,16-,17-,19+,20-/m1/s1
    2.1.3 InChI Key
    CDWVFJJMYKSVHM-HSMQXHTESA-N
    2.1.4 Canonical SMILES
    COC1=CC(=C(C=C1)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O)C(=O)OC
    2.1.5 Isomeric SMILES
    COC1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O)C(=O)OC
    2.2 Other Identifiers
    2.2.1 UNII
    0B99IC5K2E
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 154-61-0

    2. 0b99ic5k2e

    3. Methyl 5-methoxy-2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybenzoate

    4. Unii-0b99ic5k2e

    5. Primulaveroside

    6. Primulaverin [mi]

    7. Primulaverin , Hplc Grade

    8. Schembl377184

    9. Dtxsid00934891

    10. Zinc101651097

    11. Q27236571

    12. 2-hydroxy-5-methoxy-methyl Benzoate-2-primeveroside

    13. Methyl 5-methoxy-2-[(6-o-pentopyranosylhexopyranosyl)oxy]benzoate

    14. Benzoic Acid, 5-methoxy-2-((6-o-.beta.-d-xylopyranosyl-.beta.-d-glucopyranosyl)oxy)-, Methyl Ester

    15. Benzoic Acid, 5-methoxy-2-((6-o-beta-d-xylopyranosyl-beta-d-glucopyranosyl)oxy)-, Methyl Ester

    2.4 Create Date
    2005-08-09
    3 Chemical and Physical Properties
    Molecular Weight 476.4 g/mol
    Molecular Formula C20H28O13
    XLogP3-2.5
    Hydrogen Bond Donor Count6
    Hydrogen Bond Acceptor Count13
    Rotatable Bond Count8
    Exact Mass476.15299094 g/mol
    Monoisotopic Mass476.15299094 g/mol
    Topological Polar Surface Area194 Ų
    Heavy Atom Count33
    Formal Charge0
    Complexity635
    Isotope Atom Count0
    Defined Atom Stereocenter Count9
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1