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    Triptonine B

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Methyl 2-[(1s,2r,3r,4r,7s,11r,15r,16r,17r,18s,21s,22r,32r,35s)-2,16,17,35-tetraacetyloxy-21,34-dihydroxy-7,21,22,32,34-pentamethyl-6,10,12,20,29-pentaoxo-5,13,19,30,33-pentaoxa-26-azahexacyclo[16.15.1.14,15.01,15.03,32.023,28]pentatriaconta-23(28),24,26-trien-11-yl]acetate, Methyl 2-(tetraacetoxy-dihydroxy-pentamethyl-pentaoxo-[?]yl)acetate
    Molecular Formula
    C45H55NO22
    Molecular Weight
    961.9  g/mol
    InChI Key
    GSBZVVMZYQMZBG-DUUKEJRFSA-N
    methyl 2-[(1S,2R,3R,4R,7S,11R,15R,16R,17R,18S,21S,22R,32R,35S)-2,16,17,35-tetrakis(acetyloxy)-21,34-dihydroxy-7,21,22,32,34-pentamethyl-6,10,12,20,29-pentaoxo-5,13,19,30,33-pentaoxa-26-azahexacyclo[16.15.1.1,.0,.0,.0,]pentatriaconta-23,25,27-trien-11-yl]acetate is a natural product found in Tripterygium wilfordii with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl 2-[(1S,2R,3R,4R,7S,11R,15R,16R,17R,18S,21S,22R,32R,35S)-2,16,17,35-tetraacetyloxy-21,34-dihydroxy-7,21,22,32,34-pentamethyl-6,10,12,20,29-pentaoxo-5,13,19,30,33-pentaoxa-26-azahexacyclo[16.15.1.14,15.01,15.03,32.023,28]pentatriaconta-23(28),24,26-trien-11-yl]acetate
    2.1.2 InChI
    InChI=1S/C45H55NO22/c1-19-11-12-28(51)26(15-29(52)59-10)38(54)61-18-44-35(64-23(5)49)31(66-37(19)53)30-33(63-22(4)48)45(44)43(9,58)34(32(62-21(3)47)36(44)65-24(6)50)67-40(56)42(8,57)20(2)25-13-14-46-16-27(25)39(55)60-17-41(30,7)68-45/h13-14,16,19-20,26,30-36,57-58H,11-12,15,17-18H2,1-10H3/t19-,20+,26+,30+,31+,32-,33+,34-,35+,36-,41-,42-,43?,44+,45-/m0/s1
    2.1.3 InChI Key
    GSBZVVMZYQMZBG-DUUKEJRFSA-N
    2.1.4 Canonical SMILES
    CC1CCC(=O)C(C(=O)OCC23C(C(C4C(C25C(C(C(C3OC(=O)C)OC(=O)C)OC(=O)C(C(C6=C(C=NC=C6)C(=O)OCC4(O5)C)C)(C)O)(C)O)OC(=O)C)OC1=O)OC(=O)C)CC(=O)OC
    2.1.5 Isomeric SMILES
    C[C@H]1CCC(=O)[C@H](C(=O)OC[C@]23[C@@H]([C@@H]([C@@H]4[C@H]([C@]25C([C@H]([C@@H]([C@@H]3OC(=O)C)OC(=O)C)OC(=O)[C@@]([C@@H](C6=C(C=NC=C6)C(=O)OC[C@@]4(O5)C)C)(C)O)(C)O)OC(=O)C)OC1=O)OC(=O)C)CC(=O)OC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Methyl 2-[(1s,2r,3r,4r,7s,11r,15r,16r,17r,18s,21s,22r,32r,35s)-2,16,17,35-tetraacetyloxy-21,34-dihydroxy-7,21,22,32,34-pentamethyl-6,10,12,20,29-pentaoxo-5,13,19,30,33-pentaoxa-26-azahexacyclo[16.15.1.14,15.01,15.03,32.023,28]pentatriaconta-23(28),24,26-trien-11-yl]acetate

    2. Methyl 2-(tetraacetoxy-dihydroxy-pentamethyl-pentaoxo-[?]yl)acetate

    2.3 Create Date
    2005-08-01
    3 Chemical and Physical Properties
    Molecular Weight 961.9 g/mol
    Molecular Formula C45H55NO22
    XLogP3-0.1
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count23
    Rotatable Bond Count11
    Exact Mass961.32157238 g/mol
    Monoisotopic Mass961.32157238 g/mol
    Topological Polar Surface Area316 Ų
    Heavy Atom Count68
    Formal Charge0
    Complexity2110
    Isotope Atom Count0
    Defined Atom Stereocenter Count14
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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