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    Chemistry

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    Also known as:
    Molecular Formula
    C52H80N2O16
    Molecular Weight
    989.2  g/mol
    InChI Key
    XWJASPDLTCCQRL-FDOBQXNYSA-N
    CAS 192569-17-8
    1 2D Structure

    CAS 192569-17-8

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1,2-dihydroxyanthracene-9,10-dione;(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
    2.1.2 InChI
    InChI=1S/C38H72N2O12.C14H8O4/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28;15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h20-33,35,41-43,45-46H,15-19H2,1-14H3;1-6,15,18H/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32-,33-,35+,36-,37+,38-;/m1./s1
    2.1.3 InChI Key
    XWJASPDLTCCQRL-FDOBQXNYSA-N
    2.1.4 Canonical SMILES
    CCC1C(C(C(N(CC(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O.C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)O)O
    2.1.5 Isomeric SMILES
    CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@]([C@@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O.C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)O)O
    2.2 Create Date
    2007-02-08
    3 Chemical and Physical Properties
    Molecular Weight 989.2 g/mol
    Molecular Formula C52H80N2O16
    Hydrogen Bond Donor Count7
    Hydrogen Bond Acceptor Count18
    Rotatable Bond Count7
    Exact Mass988.55078447 g/mol
    Monoisotopic Mass988.55078447 g/mol
    Topological Polar Surface Area255 A^2
    Heavy Atom Count70
    Formal Charge0
    Complexity1530
    Isotope Atom Count0
    Defined Atom Stereocenter Count18
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
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