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    Sutherlandioside B

    REF. STANDARDS & IMPURITIES

    PharmaCompass
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    2D Structure
    Also known as: Chembl450215
    Molecular Formula
    C36H60O10
    Molecular Weight
    652.9  g/mol
    InChI Key
    TZQVQOSZDDCXGL-BRSOWDSUSA-N
    (1S,3S,6R,8S,10S,11S,12S,15R,16R)-6,10-dihydroxy-15-[(2R,5S)-5-hydroxy-6-methyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0,.0,.0,]octadecan-4-one is a natural product found in Lessertia frutescens with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1S,3S,6R,8S,10S,11S,12S,15R,16R)-6,10-dihydroxy-15-[(2R,5S)-5-hydroxy-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-4-one
    2.1.2 InChI
    InChI=1S/C36H60O10/c1-18(8-9-23(39)32(4,5)46-30-28(44)27(43)26(42)21(16-37)45-30)19-10-11-34(7)29-20(38)14-22-31(2,3)24(40)15-25(41)36(22)17-35(29,36)13-12-33(19,34)6/h18-24,26-30,37-40,42-44H,8-17H2,1-7H3/t18-,19-,20+,21-,22+,23+,24-,26-,27+,28-,29+,30+,33-,34+,35+,36-/m1/s1
    2.1.3 InChI Key
    TZQVQOSZDDCXGL-BRSOWDSUSA-N
    2.1.4 Canonical SMILES
    CC(CCC(C(C)(C)OC1C(C(C(C(O1)CO)O)O)O)O)C2CCC3(C2(CCC45C3C(CC6C4(C5)C(=O)CC(C6(C)C)O)O)C)C
    2.1.5 Isomeric SMILES
    C[C@H](CC[C@@H](C(C)(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)[C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3[C@H](C[C@@H]6[C@]4(C5)C(=O)C[C@H](C6(C)C)O)O)C)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Chembl450215

    2.3 Create Date
    2009-01-26
    3 Chemical and Physical Properties
    Molecular Weight 652.9 g/mol
    Molecular Formula C36H60O10
    XLogP32.9
    Hydrogen Bond Donor Count7
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count8
    Exact Mass652.41864811 g/mol
    Monoisotopic Mass652.41864811 g/mol
    Topological Polar Surface Area177 Ų
    Heavy Atom Count46
    Formal Charge0
    Complexity1190
    Isotope Atom Count0
    Defined Atom Stereocenter Count16
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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