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    CAS 14487-05-9

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 14487-05-9, Rifamycin-o, Rifamycin, 4-o-(carboxymethyl)-1-deoxy-1,4-dihydro-4-hydroxy-1-oxo-, gamma-lactone, Nsc182391, Schembl18494827, Chebi:16324
    Molecular Formula
    C39H47NO14
    Molecular Weight
    753.8  g/mol
    InChI Key
    RAFHKEAPVIWLJC-KQOHHTLASA-N
    Rifamycin O has been reported in Amycolatopsis mediterranei with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(7'S,9'E,11'S,12'R,13'S,14'R,15'R,16'R,17'S,18'S,19'E,21'Z)-2',15',17'-trihydroxy-11'-methoxy-3',7',12',14',16',18',22'-heptamethyl-4,6',23',29'-tetraoxospiro[1,3-dioxolane-2,27'-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene]-13'-yl] acetate
    2.1.2 InChI
    InChI=1S/C39H47NO14/c1-17-11-10-12-18(2)37(48)40-24-15-39(51-16-26(42)53-39)29-27(33(24)46)32(45)22(6)35-28(29)36(47)38(8,54-35)50-14-13-25(49-9)19(3)34(52-23(7)41)21(5)31(44)20(4)30(17)43/h10-15,17,19-21,25,30-31,34,43-45H,16H2,1-9H3,(H,40,48)/b11-10+,14-13+,18-12-/t17-,19+,20+,21+,25-,30-,31+,34+,38-,39?/m0/s1
    2.1.3 InChI Key
    RAFHKEAPVIWLJC-KQOHHTLASA-N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 14487-05-9

    2. Rifamycin-o

    3. Rifamycin, 4-o-(carboxymethyl)-1-deoxy-1,4-dihydro-4-hydroxy-1-oxo-, Gamma-lactone

    4. Nsc182391

    5. Schembl18494827

    6. Chebi:16324

    7. Rafhkeapviwljc-kqohhtlasa-n

    8. Dtxsid201023447

    9. Lmpk05000004

    10. Akos024255722

    11. Ks-1408

    12. C01849

    13. Q27101853

    14. (trihydroxy-methoxy-heptamethyl-4-tetraoxo-spiro[1,3-dioxolane-2,[?]-[?]]yl) Acetate

    15. (2's,12'z,14'e,16's,17's,18'r,19'r,20'r,21's,22'r,23's,24'e)-5',17',19'-trihydroxy-23'-methoxy-2',4',12',16',18',20',22'-heptamethyl-1',4,6',11'-tetraoxo-1',2'-dihydro-6'h-spiro[1,3-dioxolane-2,9'-[2,7](epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan]-21'-yl Acetate

    2.3 Create Date
    2004-09-16
    3 Chemical and Physical Properties
    Molecular Weight 753.8 g/mol
    Molecular Formula C39H47NO14
    XLogP34.5
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count14
    Rotatable Bond Count3
    Exact Mass Da
    Monoisotopic Mass Da
    Topological Polar Surface Area213
    Heavy Atom Count54
    Formal Charge0
    Complexity1640
    Isotope Atom Count0
    Defined Atom Stereocenter Count9
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count3
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1