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    Technical details about Pneumocandin M1, learn more about the structure, uses, toxicity, action, side effects and more

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    Pneumocandin M1

    APIs // Active Pharmaceutical Ingredients

    PharmaCompass

    Symbiotec: Global API manufacturer, specializing in Cortico-Steroids & Steroid-Hormone APIs.

    Metrochem has been delivering customized volume & quality products to customers across the world, taking utmost care of their needs.

    2D Structure
    1. Also known as: 168110-44-9, Fr179642, Fr-179642, Micafungin fr-179642 impurity, 44677o2tdo, Fr-133303
    Molecular Formula
    C35H52N8O20S
    Molecular Weight
    936.9  g/mol
    InChI Key
    QCYMOOBOFFUBHZ-CPYYHODSSA-N
    FDA UNII
    44677O2TDO
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [5-[(1S,2S)-2-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-18-amino-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate
    2.1.2 InChI
    InChI=1S/C35H52N8O20S/c1-11-9-43-25(26(11)50)33(57)41-31(55)19(48)7-15(36)29(53)38-22(12(2)44)34(58)42-10-14(45)6-16(42)30(54)40-24(32(56)39-23(35(43)59)18(47)8-21(37)49)28(52)27(51)13-3-4-17(46)20(5-13)63-64(60,61)62/h3-5,11-12,14-16,18-19,22-28,31,44-48,50-52,55H,6-10,36H2,1-2H3,(H2,37,49)(H,38,53)(H,39,56)(H,40,54)(H,41,57)(H,60,61,62)/t11-,12+,14+,15-,16-,18+,19+,22-,23-,24-,25-,26-,27-,28-,31+/m0/s1
    2.1.3 InChI Key
    QCYMOOBOFFUBHZ-CPYYHODSSA-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(CC(=O)N)O)C(C(C4=CC(=C(C=C4)O)OS(=O)(=O)O)O)O)O)C(C)O)N)O)O
    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](CC(=O)N)O)[C@@H]([C@H](C4=CC(=C(C=C4)O)OS(=O)(=O)O)O)O)O)[C@@H](C)O)N)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    44677O2TDO
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 168110-44-9

    2. Fr179642

    3. Fr-179642

    4. Micafungin Fr-179642 Impurity

    5. 44677o2tdo

    6. Fr-133303

    7. Pneumocandin A0, 1-[(4r,5r)-4,5-dihydroxy-l-ornithine]-4-[(4s)-4-hydroxy-4-[4-hydroxy-3-(sulfooxy)phenyl]-l-threonine]-

    8. [5-[(1s,2s)-2-[(3s,6s,9s,11r,15s,18s,20r,21r,24s,25s,26s)-18-amino-3-[(1r)-3-amino-1-hydroxy-3-oxopropyl]-11,20,21,25-tetrahydroxy-15-[(1r)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl] Hydrogen Sulfate

    9. 1-((4r,5r)-4,5-dihydroxy-l-ornithine)-4-((4s)-4-hydroxy-4-(4-hydroxy-3-(sulfooxy)phenyl)-l-threonine)pneumocandin A0

    10. Pneumocandin A0, 1-((4r,5r)-4,5-dihydroxy-l-ornithine)-4-((4s)-4-hydroxy-4-(4-hydroxy-3-(sulfooxy)phenyl)-l-threonine)-

    11. Pneumocandin A0, 1-((4r,5r)-4,5-dihydroxy-l-ornithine)-4-((s)-4-hydroxy-4-(4-hydroxy-3-(sulfooxy)phenyl)-l-threonine)-

    12. Fr 179642

    13. Unii-44677o2tdo

    14. Schembl14515067

    15. Ex-a2749

    16. Zinc299872166

    17. Hy-129077

    18. Cs-0103490

    19. 5-((1s,2s)-2-((2r,6s,9s,11r,12r,14as,15s,16s,20s,23s,25as)-9-amino-20-((r)-3-amino-1-hydroxy-3-oxopropyl)-2,11,12,15-tetrahydroxy-6-((r)-1-hydroxyethyl)-16-methyl-5,8,14,19,22,25-hexaoxotetracosahydro-1h-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-23-yl)-1,2-dihydroxyethyl)-2-hydroxyphenyl Hydrogen Sulfate

    2.4 Create Date
    2013-09-23
    3 Chemical and Physical Properties
    Molecular Weight 936.9 g/mol
    Molecular Formula C35H52N8O20S
    XLogP3-9.3
    Hydrogen Bond Donor Count16
    Hydrogen Bond Acceptor Count21
    Rotatable Bond Count9
    Exact Mass936.30185725 g/mol
    Monoisotopic Mass936.30185725 g/mol
    Topological Polar Surface Area480 Ų
    Heavy Atom Count64
    Formal Charge0
    Complexity1860
    Isotope Atom Count0
    Defined Atom Stereocenter Count15
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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