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    CAS 102961-72-8

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 102961-72-8, Dalbavancin impurity - a40926-b0, A-40926, Cid 122177137, Pd056160
    Molecular Formula
    C88H101Cl3N10O28
    Molecular Weight
    1853.1  g/mol
    InChI Key
    SNSXACHJXZAERT-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    6-[[5,32-dichloro-22-(dimethylamino)-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,49-pentahydroxy-21,35,38,54,56,59-hexaoxo-47-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,65-henicosaen-64-yl]oxy]-3,4-dihydroxy-5-(9-methyldecanoylamino)oxane-2-carboxylic acid;hydrochloride
    2.1.2 InChI
    InChI=1S/C88H100Cl2N10O28.ClH/c1-38(2)13-10-8-7-9-11-14-61(106)93-69-73(109)75(111)78(86(120)121)128-87(69)127-77-58-31-43-32-59(77)124-55-24-19-42(29-50(55)89)71(107)68-84(118)97-66(80(114)91-25-12-26-99(3)4)48-33-44(102)34-57(125-88-76(112)74(110)72(108)60(37-101)126-88)62(48)47-28-40(17-22-52(47)103)64(81(115)98-68)94-82(116)65(43)95-83(117)67-49-35-46(36-54(105)63(49)90)123-56-30-41(18-23-53(56)104)70(100(5)6)85(119)92-51(79(113)96-67)27-39-15-20-45(122-58)21-16-39;/h15-24,28-36,38,51,60,64-76,78,87-88,101-105,107-112H,7-14,25-27,37H2,1-6H3,(H,91,114)(H,92,119)(H,93,106)(H,94,116)(H,95,117)(H,96,113)(H,97,118)(H,98,115)(H,120,121);1H
    2.1.3 InChI Key
    SNSXACHJXZAERT-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C)CCCCCCCC(=O)NC1C(C(C(OC1OC2=C3C=C4C=C2OC5=C(C=C(C=C5)C(C6C(=O)NC(C7=C(C(=CC(=C7)O)OC8C(C(C(C(O8)CO)O)O)O)C9=C(C=CC(=C9)C(C(=O)N6)NC(=O)C4NC(=O)C1C2=C(C(=CC(=C2)OC2=C(C=CC(=C2)C(C(=O)NC(CC2=CC=C(O3)C=C2)C(=O)N1)N(C)C)O)O)Cl)O)C(=O)NCCCN(C)C)O)Cl)C(=O)O)O)O.Cl
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. A 40926

    2. A-40926

    3. A40926

    4. Mdl 62,476

    5. Mdl 62476

    6. Mdl-62,476

    7. Mdl-62476

    2.2.2 Depositor-Supplied Synonyms

    1. 102961-72-8

    2. Dalbavancin Impurity - A40926-b0

    3. A-40926

    4. Cid 122177137

    5. Pd056160

    2.3 Create Date
    2016-10-26
    3 Chemical and Physical Properties
    Molecular Weight 1853.1 g/mol
    Molecular Formula C88H101Cl3N10O28
    Hydrogen Bond Donor Count21
    Hydrogen Bond Acceptor Count30
    Rotatable Bond Count21
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area564
    Heavy Atom Count129
    Formal Charge0
    Complexity3750
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count18
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2