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    Solithera

    PharmaCompass
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    2D Structure
    Also known as: 760981-83-7, Solithromycin (jan/usan), Zinc252286759, Ncgc00483076-02, D09965, (3as,4r,7r,9r,10r,11r,13r,15s,15ar)-1-{4-[4-(3-aminophenyl)-1h-1,2,3-triazol-1-yl]butyl}-10-{[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-4-ethyl-7-fluoro-11-methoxy-3a,7,9,11,13,15-hexamethyl-tetradecahydro-1h-oxacyclotetradeca[4,3-d][1,3]oxazole-2,6,8,14-tetrone
    Molecular Formula
    C43H65FN6O10
    Molecular Weight
    845.0  g/mol
    InChI Key
    IXXFZUPTQVDPPK-QIFQIIIXSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1S,2R,5R,7R,8R,9R,11R,13S,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
    2.1.2 InChI
    InChI=1S/C43H65FN6O10/c1-12-32-43(8)35(50(40(55)60-43)19-14-13-18-49-23-30(46-47-49)28-16-15-17-29(45)21-28)26(4)33(51)24(2)22-41(6,56-11)37(27(5)36(53)42(7,44)39(54)58-32)59-38-34(52)31(48(9)10)20-25(3)57-38/h15-17,21,23-27,31-32,34-35,37-38,52H,12-14,18-20,22,45H2,1-11H3/t24-,25-,26-,27+,31+,32-,34-,35-,37-,38+,41-,42-,43-/m1/s1
    2.1.3 InChI Key
    IXXFZUPTQVDPPK-QIFQIIIXSA-N
    2.1.4 Canonical SMILES
    CCC1C2(C(C(C(=O)C(CC(C(C(C(=O)C(C(=O)O1)(C)F)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=N4)C5=CC(=CC=C5)N)C
    2.1.5 Isomeric SMILES
    CC[C@@H]1[C@@]2([C@@H]([C@@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@@](C(=O)O1)(C)F)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=N4)C5=CC(=CC=C5)N)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 760981-83-7

    2. Solithromycin (jan/usan)

    3. Zinc252286759

    4. Ncgc00483076-02

    5. D09965

    6. (3as,4r,7r,9r,10r,11r,13r,15s,15ar)-1-{4-[4-(3-aminophenyl)-1h-1,2,3-triazol-1-yl]butyl}-10-{[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-4-ethyl-7-fluoro-11-methoxy-3a,7,9,11,13,15-hexamethyl-tetradecahydro-1h-oxacyclotetradeca[4,3-d][1,3]oxazole-2,6,8,14-tetrone

    2.3 Create Date
    2014-02-14
    3 Chemical and Physical Properties
    Molecular Weight 845.0 g/mol
    Molecular Formula C43H65FN6O10
    XLogP34.3
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count15
    Rotatable Bond Count11
    Exact Mass844.47462045 g/mol
    Monoisotopic Mass844.47462045 g/mol
    Topological Polar Surface Area198 Ų
    Heavy Atom Count60
    Formal Charge0
    Complexity1530
    Isotope Atom Count0
    Defined Atom Stereocenter Count13
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1