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    PharmaCompass
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    2D Structure
    Also known as:
    Molecular Formula
    C42H70O35
    Molecular Weight
    1135.0  g/mol
    InChI Key
    WHGYBXFWUBPSRW-HFZRAKFHSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33R,36R,38R,40R,42R,44R,46R,48R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
    2.1.2 InChI
    InChI=1S/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H,1-7H2/t8?,9?,10?,11?,12?,13?,14?,15-,16-,17-,18-,19-,20-,21-,22?,23?,24?,25?,26?,27?,28?,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42+/m1/s1
    2.1.3 InChI Key
    WHGYBXFWUBPSRW-HFZRAKFHSA-N
    2.1.4 Canonical SMILES
    C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)CO)CO)CO)CO)CO)CO)O)O)O
    2.1.5 Isomeric SMILES
    C(C1[C@@H]2[C@@H](C([C@@H](O1)O[C@H]3[C@@H](C([C@@H](O[C@H]4[C@@H](C([C@@H](O[C@H]5[C@@H](C([C@@H](O[C@H]6[C@@H](C([C@@H](O[C@H]7[C@@H](C([C@@H](O[C@H]8[C@@H](C([C@@H](O2)OC8CO)O)O)OC7CO)O)O)OC6CO)O)O)OC5CO)O)O)OC4CO)O)O)OC3CO)O)O)O)O)O
    2.2 Create Date
    2013-05-17
    3 Chemical and Physical Properties
    Molecular Weight 1135.0 g/mol
    Molecular Formula C42H70O35
    XLogP3-15
    Hydrogen Bond Donor Count21
    Hydrogen Bond Acceptor Count35
    Rotatable Bond Count7
    Exact Mass1134.3697639 g/mol
    Monoisotopic Mass1134.3697639 g/mol
    Topological Polar Surface Area554 Ų
    Heavy Atom Count77
    Formal Charge0
    Complexity1480
    Isotope Atom Count0
    Defined Atom Stereocenter Count21
    Undefined Atom Stereocenter Count14
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1