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    Zotarolimus

    ACTIVE PHARMA INGREDIENTS

    DIGITAL CONTENT

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Abt-578, 221877-54-9, Abt578, H4gxr80ize, Mdt-4107, Chembl219410
    Molecular Formula
    C52H79N5O12
    Molecular Weight
    966.2  g/mol
    InChI Key
    CGTADGCBEXYWNE-JUKNQOCSSA-N
    FDA UNII
    H4GXR80IZE
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4S)-3-methoxy-4-(tetrazol-1-yl)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
    2.1.2 InChI
    InChI=1S/C52H79N5O12/c1-31-16-12-11-13-17-32(2)43(65-8)28-39-21-19-37(7)52(64,69-39)49(61)50(62)56-23-15-14-18-41(56)51(63)68-44(34(4)26-38-20-22-40(45(27-38)66-9)57-30-53-54-55-57)29-42(58)33(3)25-36(6)47(60)48(67-10)46(59)35(5)24-31/h11-13,16-17,25,30-31,33-35,37-41,43-45,47-48,60,64H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,32-17+,36-25+/t31-,33-,34-,35-,37-,38+,39+,40+,41+,43+,44+,45-,47-,48+,52-/m1/s1
    2.1.3 InChI Key
    CGTADGCBEXYWNE-JUKNQOCSSA-N
    2.1.4 Canonical SMILES
    CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)N5C=NN=N5)C)C)O)OC)C)C)C)OC
    2.1.5 Isomeric SMILES
    C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@@H]([C@@H](C4)OC)N5C=NN=N5)C)/C)O)OC)C)C)/C)OC
    2.2 Other Identifiers
    2.2.1 UNII
    H4GXR80IZE
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Abt 578

    2. Abt-578

    3. Abt578

    4. Zotarilumus

    2.3.2 Depositor-Supplied Synonyms

    1. Abt-578

    2. 221877-54-9

    3. Abt578

    4. H4gxr80ize

    5. Mdt-4107

    6. Chembl219410

    7. Abt 578

    8. A 179578

    9. Zotarilumus

    10. Unii-h4gxr80ize

    11. Zotarolimus [inn]

    12. Zotarolimus [usan:inn]

    13. Zotarolimus [usan]

    14. Zotarolimus (abt-578)

    15. Zotarolimus; Abt-578

    16. Zotarolimus [mart.]

    17. Schembl67389

    18. Zotarolimus [who-dd]

    19. Gtpl7974

    20. Dtxsid50873387

    21. Chebi:135897

    22. Ex-a2216

    23. Bdbm50174276

    24. Mfcd09752954

    25. S7091

    26. Akos037645037

    27. Zinc169677012

    28. Ccg-270596

    29. Cs-5715

    30. Ncgc00386351-01

    31. Ac-31528

    32. As-56346

    33. Hy-12424

    34. J-014574

    35. Q15410168

    36. Rapamycin, 42-deoxy-42-(1h-tetrazol-1-yl)-, (42s)-

    37. (1r,9s,12s,15r,16e,18r,19r,21r,23s,24e,26e,28e,30s,32s,35r)-1,18-dihydroxy-19,30-dimethoxy-12-[(2r)-1-[(1s,3r,4s)-3-methoxy-4-(1h-1,2,3,4-tetrazol-1-yl)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0^{4,9}]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

    2.4 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 966.2 g/mol
    Molecular Formula C52H79N5O12
    XLogP35.9
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count15
    Rotatable Bond Count7
    Exact Mass965.57252297 g/mol
    Monoisotopic Mass965.57252297 g/mol
    Topological Polar Surface Area219 Ų
    Heavy Atom Count69
    Formal Charge0
    Complexity1890
    Isotope Atom Count0
    Defined Atom Stereocenter Count15
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count4
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1