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    Pneumocandin B0

    ACTIVE PHARMA INGREDIENTS

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    2D Structure
    Also known as: Pneumocandin b0, 135575-42-7, Chembl269311, N-[(3s,6s,9s,11r,15s,18s,20r,21r,24s,25s)-3-[(1r)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1s,2s)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-[(1r)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide, L-688786, L-688,786
    Molecular Formula
    C50H80N8O17
    Molecular Weight
    1065.2  g/mol
    InChI Key
    DQXPFAADCTZLNL-ZESADUFFSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide
    2.1.2 InChI
    InChI=1S/C50H80N8O17/c1-5-25(2)20-26(3)12-10-8-6-7-9-11-13-37(66)52-31-22-35(64)46(71)56-48(73)41-33(62)18-19-57(41)50(75)39(34(63)23-36(51)65)54-47(72)40(43(68)42(67)28-14-16-29(60)17-15-28)55-45(70)32-21-30(61)24-58(32)49(74)38(27(4)59)53-44(31)69/h14-17,25-27,30-35,38-43,46,59-64,67-68,71H,5-13,18-24H2,1-4H3,(H2,51,65)(H,52,66)(H,53,69)(H,54,72)(H,55,70)(H,56,73)/t25?,26?,27-,30-,31+,32+,33+,34-,35-,38+,39+,40+,41+,42+,43+,46-/m1/s1
    2.1.3 InChI Key
    DQXPFAADCTZLNL-ZESADUFFSA-N
    2.1.4 Canonical SMILES
    CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(CCN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC=C(C=C4)O)O)O)C(CC(=O)N)O)O)O)O
    2.1.5 Isomeric SMILES
    CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@H]([C@H](NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H]([C@H](C4=CC=C(C=C4)O)O)O)[C@@H](CC(=O)N)O)O)O)O
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. L 688,786

    2. L 688786

    3. L-688,786

    4. L-688786

    5. Pneumocandin B(0)

    6. Pneumocandin B0

    7. Pneumocardin B(0)

    2.2.2 Depositor-Supplied Synonyms

    1. Pneumocandin B0

    2. 135575-42-7

    3. Chembl269311

    4. N-[(3s,6s,9s,11r,15s,18s,20r,21r,24s,25s)-3-[(1r)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1s,2s)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-[(1r)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide

    5. L-688786

    6. L-688,786

    7. Hydroxy Echinocandin

    8. Schembl8444763

    9. Ex-a1768

    10. Bdbm50043897

    11. Mfcd28168025

    12. Ft-0697597

    13. 575p427

    14. J-006720

    15. J-523985

    16. (2r,6s,9s,11r,12r,14as,15s,20s,23s,25as)-20-[2-carbamoyl-1(r)-hydroxyethyl]-23-[1(s),2(s)-dihydroxy-2-(4-hydroxyphenyl)ethyl]-9-(10,12-dimethyltetradecanamido)-2,11,12,15-tetrahydroxy-6-[1(r)-hydroxyethyl]perhydrodipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacycloheneicosine-5,8,14,19,22,25-hexaone

    17. (3s)-(4r,5r)-n2-[(10r,12s)-10,12-dimethyl-1-oxotetradecyl]- 4,5-dihydroxy-l-ornithyl-l-threonyl-(4r)-4-hydroxy-l-prolyl-(4s)-4-hydroxy-4-(4-hydroxyphenyl)-l-threonyl-(3r)-3-hydroxy-l-glutaminyl-3-hydroxy-l-proline (6->1)-lactam

    18. 10,12-dimethyl-tetradecanoic Acid [3-(2-carbamoyl-1-hydroxy-ethyl)-6-[1,2-dihydroxy-2-(4-hydroxy-phenyl)-ethyl]-11,20,21,25-tetrahydroxy-15-(1-hydroxy-ethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaaza-tricyclo[22.3.0.0*9,13*]heptacos-18-yl]-amide

    19. 1n-[20-(2-carbamoyl-1-hydroxyethyl)-23-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,12,15-tetrahydroxy-6-(1-hydroxyethyl)-5,8,14,19,22,25-hexaoxoperhydrodipyrrolo[2,1-c:2,1-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl]-10,12-dimethyltetradecanam

    20. N-[[(1r)-3-amino-1-hydroxy-3-oxo-propyl]-[(1s,2s)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-tetrahydroxy-[(1r)-1-hydroxyethyl]-hexaoxo-[?]yl]-10,12-dimethyl-tetradecanamide

    2.3 Create Date
    2005-08-01
    3 Chemical and Physical Properties
    Molecular Weight 1065.2 g/mol
    Molecular Formula C50H80N8O17
    XLogP30.5
    Hydrogen Bond Donor Count15
    Hydrogen Bond Acceptor Count17
    Rotatable Bond Count20
    Exact Mass1064.56414311 g/mol
    Monoisotopic Mass1064.56414311 g/mol
    Topological Polar Surface Area411 Ų
    Heavy Atom Count75
    Formal Charge0
    Complexity1930
    Isotope Atom Count0
    Defined Atom Stereocenter Count14
    Undefined Atom Stereocenter Count2
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1