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    CAS 1029890-89-8

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1029890-89-8, Ecbn hydrochloride, A-30912a nucleus (hydrochloride), Anidulafungin nucleus, (3s,6s,9s,11r,15s,18s,20r,21r,24s,25s,26s)-18-amino-6-[(1s,2s)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1r)-1-hydroxyethyl]-26-methyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone;hydrochloride, A-30912a nucleus hydrochloride
    Molecular Formula
    C34H52ClN7O15
    Molecular Weight
    834.3  g/mol
    InChI Key
    FKIXKMLIKIOEJP-WJXYPMDHSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-18-amino-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone;hydrochloride
    2.1.2 InChI
    InChI=1S/C34H51N7O15.ClH/c1-12-10-41-24(25(12)47)32(54)39-30(52)20(46)9-18(35)28(50)36-21(13(2)42)33(55)40-11-17(45)8-19(40)29(51)38-23(31(53)37-22(14(3)43)34(41)56)27(49)26(48)15-4-6-16(44)7-5-15;/h4-7,12-14,17-27,30,42-49,52H,8-11,35H2,1-3H3,(H,36,50)(H,37,53)(H,38,51)(H,39,54);1H/t12-,13+,14+,17+,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-,30+;/m0./s1
    2.1.3 InChI Key
    FKIXKMLIKIOEJP-WJXYPMDHSA-N
    2.1.4 Canonical SMILES
    CC1CN2C(C1O)C(=O)NC(C(CC(C(=O)NC(C(=O)N3CC(CC3C(=O)NC(C(=O)NC(C2=O)C(C)O)C(C(C4=CC=C(C=C4)O)O)O)O)C(C)O)N)O)O.Cl
    2.1.5 Isomeric SMILES
    C[C@H]1CN2[C@@H]([C@H]1O)C(=O)N[C@@H]([C@@H](C[C@@H](C(=O)N[C@H](C(=O)N3C[C@@H](C[C@H]3C(=O)N[C@H](C(=O)N[C@H](C2=O)[C@@H](C)O)[C@@H]([C@H](C4=CC=C(C=C4)O)O)O)O)[C@@H](C)O)N)O)O.Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1029890-89-8

    2. Ecbn Hydrochloride

    3. A-30912a Nucleus (hydrochloride)

    4. Anidulafungin Nucleus

    5. (3s,6s,9s,11r,15s,18s,20r,21r,24s,25s,26s)-18-amino-6-[(1s,2s)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1r)-1-hydroxyethyl]-26-methyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone;hydrochloride

    6. A-30912a Nucleus Hydrochloride

    7. Ex-a2430

    8. Hy-108954

    9. Cs-0033743

    10. F86407

    11. (3s,6s,9s,11r,15s,18s,20r,21r,24s,25s,26s)-18-amino-6-[(1s,2s)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1r)-1-hydroxyethyl]-26-methyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone;hydrochlor

    2.3 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 834.3 g/mol
    Molecular Formula C34H52ClN7O15
    Hydrogen Bond Donor Count15
    Hydrogen Bond Acceptor Count16
    Rotatable Bond Count5
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area365
    Heavy Atom Count57
    Formal Charge0
    Complexity1450
    Isotope Atom Count0
    Defined Atom Stereocenter Count15
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2