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    UNII-16K08R7NG0

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Clarithromycin citrate (1:1), 16k08r7ng0, Erythromycin, 6-o-methyl-, 2-hydroxy-1,2,3-propanetricarboxylate (salt) (1:1), 848130-51-8, Unii-16k08r7ng0, Schembl6275870
    Molecular Formula
    C44H77NO20
    Molecular Weight
    940.1  g/mol
    InChI Key
    MDRWXDRMSKEMRE-AZFLODHXSA-N
    FDA UNII
    16K08R7NG0
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione;2-hydroxypropane-1,2,3-tricarboxylic acid
    2.1.2 InChI
    InChI=1S/C38H69NO13.C6H8O7/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27;7-3(8)1-6(13,5(11)12)2-4(9)10/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-;/m1./s1
    2.1.3 InChI Key
    MDRWXDRMSKEMRE-AZFLODHXSA-N
    2.1.4 Canonical SMILES
    CCC1C(C(C(C(=O)C(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)OC)C)C)O)(C)O.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
    2.1.5 Isomeric SMILES
    CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[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)OC)C)C)O)(C)O.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    16K08R7NG0
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Clarithromycin Citrate (1:1)

    2. 16k08r7ng0

    3. Erythromycin, 6-o-methyl-, 2-hydroxy-1,2,3-propanetricarboxylate (salt) (1:1)

    4. 848130-51-8

    5. Unii-16k08r7ng0

    6. Schembl6275870

    7. Clarithromycin Citrate [who-dd]

    8. Q27251822

    2.4 Create Date
    2013-07-08
    3 Chemical and Physical Properties
    Molecular Weight 940.1 g/mol
    Molecular Formula C44H77NO20
    Hydrogen Bond Donor Count8
    Hydrogen Bond Acceptor Count21
    Rotatable Bond Count13
    Exact Mass939.50389385 g/mol
    Monoisotopic Mass939.50389385 g/mol
    Topological Polar Surface Area315 Ų
    Heavy Atom Count65
    Formal Charge0
    Complexity1420
    Isotope Atom Count0
    Defined Atom Stereocenter Count18
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2