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    Eravacycline Dihydrochloride

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    2D Structure
    Also known as: 1334714-66-7, Eravacycline 2hcl, Tp-434-046, Eravacycline (dihydrochloride), Eravacycline dihydrochloride [usan], Wk1nmh89vj
    Molecular Formula
    C27H33Cl2FN4O8
    Molecular Weight
    631.5  g/mol
    InChI Key
    XIBSSTYDNTVAEU-RZVFYPHASA-N
    FDA UNII
    WK1NMH89VJ
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride
    2.1.2 InChI
    InChI=1S/C27H31FN4O8.2ClH/c1-31(2)20-13-8-11-7-12-14(28)9-15(30-16(33)10-32-5-3-4-6-32)21(34)18(12)22(35)17(11)24(37)27(13,40)25(38)19(23(20)36)26(29)39;;/h9,11,13,20,34-35,38,40H,3-8,10H2,1-2H3,(H2,29,39)(H,30,33);2*1H/t11-,13-,20-,27-;;/m0../s1
    2.1.3 InChI Key
    XIBSSTYDNTVAEU-RZVFYPHASA-N
    2.1.4 Canonical SMILES
    CN(C)C1C2CC3CC4=C(C=C(C(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)NC(=O)CN5CCCC5)F.Cl.Cl
    2.1.5 Isomeric SMILES
    CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C=C(C(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)NC(=O)CN5CCCC5)F.Cl.Cl
    2.2 Other Identifiers
    2.2.1 UNII
    WK1NMH89VJ
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. (4s,4as,5ar,12as)-4-(dimethylamino)-7-fluoro-3,10,12,12a-tetrahydroxy-1,11-dioxo-9-((pyrrolidin-1-ylacetyl)amino)-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide

    2. (4s,4as,5ar,12as)-4-(dimethylamino)-7-fluoro-3,10,12,12a-tetrahydroxy-1,11-dioxo-9-((pyrrolidin-1-ylacetyl)amino)-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide Dihydrochloride

    3. 7-fluoro-9-pyrrolidinoacetamido-6-demethyl-6-deoxytetracycline

    4. Eravacycline

    5. Tp-434

    6. Tp-434-046

    7. Tp-434046

    8. Tp434

    9. Xerava

    2.3.2 Depositor-Supplied Synonyms

    1. 1334714-66-7

    2. Eravacycline 2hcl

    3. Tp-434-046

    4. Eravacycline (dihydrochloride)

    5. Eravacycline Dihydrochloride [usan]

    6. Wk1nmh89vj

    7. Tp434046

    8. (4s,4as,5ar,12ar)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4h-tetracene-2-carboxamide;dihydrochloride

    9. 1-pyrrolidineacetamide, N-((5ar,6as,7s,10as)-9-(aminocarbonyl)-7-(dimethylamino)-4-fluoro-5,5a,6,6a,7,10,10a,12-octahydro-1,8,10a,11-tetrahydroxy-10,12-dioxo-2-naphthacenyl)-, Hydrochloride (1:2)

    10. Eravacycline Dihydrochloride (usan)

    11. (4s,4as,5ar,12as)-4-(dimethylamino)-7-fluoro-3,10,12,12a-tetrahydroxy-1,11-dioxo-9-((pyrrolidin-1-ylacetyl)amino)-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide Dihydrochloride

    12. Unii-wk1nmh89vj

    13. Xerava (tn)

    14. Tp-434 Dihydrochloride

    15. Eravacycline(dihydrochloride)

    16. Chembl2219414

    17. Chembl4578517

    18. Schembl22127657

    19. Dtxsid601027691

    20. Ex-a4080

    21. Hy-16980a

    22. At16431

    23. Cs-7480

    24. Eravacycline Dihydrochloride [mi]

    25. Eravacycline Dihydrochloride [who-dd]

    26. D10421

    27. A927900

    28. Eravacycline Dihydrochloride [orange Book]

    29. Q27292680

    30. 1-pyrrolidineacetamide, N-[(5ar,6as,7s,10as)-9-(aminocarbonyl)-7-(dimethylamino)-4-fluoro-5,5a,6,6a,7,10,10a,12-octahydro-1,8,10a,11-tetrahydroxy-10,12-dioxo-2-naphthacenyl]- Dihydrochloride

    2.4 Create Date
    2012-04-30
    3 Chemical and Physical Properties
    Molecular Weight 631.5 g/mol
    Molecular Formula C27H33Cl2FN4O8
    Hydrogen Bond Donor Count8
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count5
    Exact Mass630.1659476 g/mol
    Monoisotopic Mass630.1659476 g/mol
    Topological Polar Surface Area194 Ų
    Heavy Atom Count42
    Formal Charge0
    Complexity1200
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count3