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    Manassantin B

    REF. STANDARDS & IMPURITIES

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Chebi:66664, (1r,2r)-1-(1,3-benzodioxol-5-yl)-2-{4-[(2s,3r,4r,5s)-5-(4-{[(1r,2r)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyltetrahydrofuran-2-yl]-2-methoxyphenoxy}propan-1-ol, (1r,2r)-1-(benzo[d][1,3]dioxol-5-yl)-2-(4-((2s,3r,4r,5s)-5-(4-(((1r,2r)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl)oxy)-3-methoxyphenyl)-3,4-dimethyltetrahydrofuran-2-yl)-2-methoxyphenoxy)propan-1-ol, Chembl461308, Schembl16442136, Dtxsid60904893
    Molecular Formula
    C41H48O11
    Molecular Weight
    716.8  g/mol
    InChI Key
    GSWZMFDCPMPHDL-FZBBBUCASA-N
    manassantin B is a natural product found in Saururus cernuus and Saururus chinensis with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1R,2R)-1-(1,3-benzodioxol-5-yl)-2-[4-[(2S,3R,4R,5S)-5-[4-[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol
    2.1.2 InChI
    InChI=1S/C41H48O11/c1-22-23(2)41(29-12-16-33(36(20-29)47-8)51-25(4)39(43)27-10-14-31-37(18-27)49-21-48-31)52-40(22)28-11-15-32(35(19-28)46-7)50-24(3)38(42)26-9-13-30(44-5)34(17-26)45-6/h9-20,22-25,38-43H,21H2,1-8H3/t22-,23-,24-,25-,38+,39+,40+,41+/m1/s1
    2.1.3 InChI Key
    GSWZMFDCPMPHDL-FZBBBUCASA-N
    2.1.4 Canonical SMILES
    CC1C(C(OC1C2=CC(=C(C=C2)OC(C)C(C3=CC4=C(C=C3)OCO4)O)OC)C5=CC(=C(C=C5)OC(C)C(C6=CC(=C(C=C6)OC)OC)O)OC)C
    2.1.5 Isomeric SMILES
    C[C@@H]1[C@H]([C@H](O[C@@H]1C2=CC(=C(C=C2)O[C@H](C)[C@@H](C3=CC4=C(C=C3)OCO4)O)OC)C5=CC(=C(C=C5)O[C@H](C)[C@@H](C6=CC(=C(C=C6)OC)OC)O)OC)C
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Manassantin B1

    2.2.2 Depositor-Supplied Synonyms

    1. Chebi:66664

    2. (1r,2r)-1-(1,3-benzodioxol-5-yl)-2-{4-[(2s,3r,4r,5s)-5-(4-{[(1r,2r)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyltetrahydrofuran-2-yl]-2-methoxyphenoxy}propan-1-ol

    3. (1r,2r)-1-(benzo[d][1,3]dioxol-5-yl)-2-(4-((2s,3r,4r,5s)-5-(4-(((1r,2r)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl)oxy)-3-methoxyphenyl)-3,4-dimethyltetrahydrofuran-2-yl)-2-methoxyphenoxy)propan-1-ol

    4. Chembl461308

    5. Schembl16442136

    6. Dtxsid60904893

    7. Bdbm50478400

    8. J3.598.413e

    9. Q27135283

    10. (1r,2r)-1-(1,3-benzodioxol-5-yl)-2-[4-[(2s,3r,4r,5s)-5-[4-[(1r,2r)-2-(3,4-dimethoxyphenyl)-2-hydroxy-1-methyl-ethoxy]-3-methoxy-phenyl]-3,4-dimethyl-tetrahydrofuran-2-yl]-2-methoxy-phenoxy]propan-1-ol

    11. (1r,2r)-1-(3,4-dimethoxyphenyl)-2-[2-methoxy-4-[(2s)-3alpha,4beta-dimethyl-5beta-[3-methoxy-4-[(1r,2r)-1-methyl-2-hydroxy-2-(1,3-benzodioxole-5-yl)ethoxy]phenyl]tetrahydrofuran-2-yl]phenoxy]-1-propanol

    2.3 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 716.8 g/mol
    Molecular Formula C41H48O11
    XLogP36.7
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count14
    Exact Mass716.31966234 g/mol
    Monoisotopic Mass716.31966234 g/mol
    Topological Polar Surface Area124 Ų
    Heavy Atom Count52
    Formal Charge0
    Complexity1080
    Isotope Atom Count0
    Defined Atom Stereocenter Count8
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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