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    Chemistry

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    Also known as: Spinosad factor d, 131929-63-0, A 83543d, Chebi:9232, 78g4631rtt, (1s,2s,5r,7s,9s,10s,14r,15s,19s)-15-[(2r,5s,6r)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-4,14-dimethyl-7-[(2r,3r,4r,5s,6s)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
    Molecular Formula
    C42H67NO10
    Molecular Weight
    746.0  g/mol
    InChI Key
    RDECBWLKMPEKPM-PSCJHHPTSA-N
    FDA UNII
    78G4631RTT
    Spinosyn D
    spinosyn D is a natural product found in Gossypium with data available.
    1 2D Structure

    Spinosyn D

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1S,2S,5R,7S,9S,10S,14R,15S,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-4,14-dimethyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
    2.1.2 InChI
    InChI=1S/C42H67NO10/c1-11-26-13-12-14-35(53-37-16-15-34(43(6)7)24(4)49-37)23(3)38(45)33-20-31-29(32(33)21-36(44)51-26)17-22(2)28-18-27(19-30(28)31)52-42-41(48-10)40(47-9)39(46-8)25(5)50-42/h17,20,23-32,34-35,37,39-42H,11-16,18-19,21H2,1-10H3/t23-,24-,25+,26+,27-,28+,29-,30-,31-,32+,34+,35+,37+,39+,40-,41-,42+/m1/s1
    2.1.3 InChI Key
    RDECBWLKMPEKPM-PSCJHHPTSA-N
    2.1.4 Canonical SMILES
    CCC1CCCC(C(C(=O)C2=CC3C4CC(CC4C(=CC3C2CC(=O)O1)C)OC5C(C(C(C(O5)C)OC)OC)OC)C)OC6CCC(C(O6)C)N(C)C
    2.1.5 Isomeric SMILES
    CC[C@H]1CCC[C@@H]([C@H](C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C(=C[C@H]3[C@@H]2CC(=O)O1)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC)OC)OC)C)O[C@H]6CC[C@@H]([C@H](O6)C)N(C)C
    2.2 Other Identifiers
    2.2.1 UNII
    78G4631RTT
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Spinosyn-d

    2.3.2 Depositor-Supplied Synonyms

    1. Spinosad Factor D

    2. 131929-63-0

    3. A 83543d

    4. Chebi:9232

    5. 78g4631rtt

    6. (1s,2s,5r,7s,9s,10s,14r,15s,19s)-15-[(2r,5s,6r)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-4,14-dimethyl-7-[(2r,3r,4r,5s,6s)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione

    7. (2s,3ar,5as,5bs,9s,13s,14r,16as,16bs)-13-{[(2r,5s,6r)-5-(dimethylamino)-6-methyltetrahydro-2h-pyran-2-yl]oxy}-9-ethyl-4,14-dimethyl-7,15-dioxo-2,3,3a,5a,5b,6,7,9,10,11,12,13,14,15,16a,16b-hexadecahydro-1h-as-indaceno[3,2-d]oxacyclododecin-2-yl 6-deoxy-2,3,4-tri-o-methyl-alpha-l-mannopyranoside

    8. 1h-as-indaceno3,2-doxacyclododecin-7,15-dione, 2-(6-deoxy-2,3,4-tri-o-methyl-.alpha.-l-mannopyranosyl)oxy-13-(2r,5s,6r)-5-(dimethylamino)tetrahydro-6-methyl-2h-pyran-2-yloxy-9-ethyl-2,3,3a,5a,5b,6,9,10,11,12,13,14,16a,16b-tetradecahydro-4,14-dimethyl-, (2

    9. Spinosad Factor D [usan]

    10. Unii-78g4631rtt

    11. Spinosyn D [mi]

    12. Schembl465825

    13. Chembl503450

    14. Dtxsid3037599

    15. Zinc85537011

    16. 1h-as-indaceno(3,2-d)oxacyclododecin-7,15-dione, 2-((6-deoxy-2,3,4-tri-o-methyl-alpha-l-mannopyranosyl)oxy)-13-(((2r,5s,6r)-5-(dimethylamino)tetrahydro-6-methyl-2h-pyran-2-yl)oxy)-9-ethyl-2,3,3a,5a,5b,6,9,10,11,12,13,14,16a,16b-tetradecahydro-4,14-dimet

    17. Xs175291

    18. J-006090

    19. Q27108325

    20. (2r,3as,5ar,5bs,9s,13s,14r,16as,16br)-2-((6-deoxy-2,3,4-tri-o-methyl-alpha-l-mannopyranosyl)oxy)-13-(((2r,5s,6r)-5-(dimethylamino)tetrahydro-6-methyl-2h-pyran-2-yl)oxy)-9-ethyl-4,14-dimethyl-2,3,3a,5a,5b,6,9,10,11,12,13,14,16a,16b-tetradecahydro-1h-as-indaceno(3,2-d)oxacyclododecin-7,15-dione

    21. 1h-as-indaceno(3,2-d)oxacyclododecin-7,15-dione, 2-((6-deoxy-2,3,4-tri-o- Methyl-a-l-mannopyranosyl)oxy)-13-(((2r,5s,6r)-5- (dimethylamino)tetrahydro-6-methyl-2h-pyran-2-yl)oxy)-9-ethyl- 2,3,3a,5a,5b,6,9,10,11,12,13,14,16a,16b-tetradecahydro-4,14-dimethyl-, (2s,3ar,5as,5bs,9s,13s,14r,16as,16bs)-

    22. 1h-as-indaceno(3,2-d)oxacyclododecin-7,15-dione, 2-((6-deoxy-2,3,4-tri-o-methyl-alpha-l-mannopyranosyl)oxy)-13-(((2r,5s,6r)-5-(dimethylamino)tetrahydro-6-methyl-2h-pyran-2-yl)oxy)-9-ethyl-2,3,3a,5a,5b,6,9,10,11,12,13,14,16a,16b-tetradecahydro-4,14-dimethyl-, (2s,3ar,5as,5bs,9s,13s,14r,16as,16bs)-

    2.4 Create Date
    2005-06-24
    3 Chemical and Physical Properties
    Molecular Weight 746.0 g/mol
    Molecular Formula C42H67NO10
    XLogP34.8
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count9
    Exact Mass745.47649733 g/mol
    Monoisotopic Mass745.47649733 g/mol
    Topological Polar Surface Area111 Ų
    Heavy Atom Count53
    Formal Charge0
    Complexity1330
    Isotope Atom Count0
    Defined Atom Stereocenter Count17
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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