NP-MRD: Showing NP-Card for Bis-7-O-8.8-O-8-zinniol (NP0003419)

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Record Information

Version

2.0

Created at

2020-12-09 00:40:51 UTC

Updated at

2021-07-15 16:46:23 UTC

NP-MRD ID

NP0003419

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Bis-7-O-8.8-O-8-zinniol

Provided By

NPAtlas

Description

Bis-7-O-8.8-O-8-zinniol is found in Alternaria tagetica. Based on a literature review very few articles have been published on 6,18-dimethoxy-7,17-dimethyl-8,16-bis[(3-methylbut-2-en-1-yl)oxy]-3,12-dioxatricyclo[12.4.0.0⁵,¹⁰]Octadeca-1(18),5,7,9,14,16-hexaene.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117093D          

 76 78  0  0  0  0            999 V2000
    4.0971   -3.1126   -2.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8343   -2.9725   -1.5314 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5587   -1.7597   -0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6415   -1.0622   -0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0363   -1.6119   -0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4266    0.1376    0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5407    0.8406    0.6933 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4435    2.0665    1.3364 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6839    2.6874    1.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9160    2.2610    1.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0779    3.0433    2.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2158    0.9525    1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1265    0.6321    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0547   -0.0783   -0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4086   -1.4116   -2.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839   -2.4659   -1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5701    1.5562    0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8196    2.2459    0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2942    1.4131    2.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7057    0.7118    2.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4259    3.0353   -0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7320    4.0734    0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0687    4.1114    0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2003    3.2384    1.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6374    2.5361    3.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1704    1.4754    1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2914   -3.3843   -0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3171   -2.1296   -1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2534   -2.2933    0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9404   -4.6338   -1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6616   -5.0316   -1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7925   -4.0785   -0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
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 35 36  1  0  0  0  0
 15  3  1  0  0  0  0
 31 19  1  0  0  0  0
 36 14  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  5 40  1  0  0  0  0
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 36 75  1  0  0  0  0
 36 76  1  0  0  0  0
M  END

     RDKit          3D

 76 78  0  0  0  0  0  0  0  0999 V2000
    4.0971   -3.1126   -2.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8343   -2.9725   -1.5314 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5587   -1.7597   -0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0363   -1.6119   -0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4266    0.1376    0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5407    0.8406    0.6933 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4435    2.0665    1.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6839    2.6874    1.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9160    2.2610    1.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0779    3.0433    2.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1265    0.6321    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1726   -1.5656   -2.1301 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0
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  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
  6 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 22 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  1  0
 20 34  1  0
 34 35  1  0
 35 36  1  0
 15  3  1  0
 31 19  1  0
 36 14  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  0
  5 41  1  0
  5 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
 11 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 16 53  1  0
 16 54  1  0
 18 55  1  0
 18 56  1  0
 21 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 27 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  0
 28 65  1  0
 28 66  1  0
 30 67  1  0
 30 68  1  0
 30 69  1  0
 33 70  1  0
 33 71  1  0
 33 72  1  0
 34 73  1  0
 34 74  1  0
 36 75  1  0
 36 76  1  0
M  END


  Mrv1652307012117093D          

 76 78  0  0  0  0            999 V2000
    4.0971   -3.1126   -2.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8343   -2.9725   -1.5314 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5587   -1.7597   -0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6415   -1.0622   -0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0363   -1.6119   -0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4266    0.1376    0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5407    0.8406    0.6933 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4435    2.0665    1.3364 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6839    2.6874    1.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9160    2.2610    1.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0779    3.0433    2.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2158    0.9525    1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1265    0.6321    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0547   -0.0783   -0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2541   -1.3158   -0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078   -2.1448   -1.3503 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1726   -1.5656   -2.1301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0234   -1.5722   -1.7892 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1656   -1.0042   -1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2224    0.2608   -0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4550    0.5831   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5640   -0.2157   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7681    0.1624    0.5336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9840    1.3759    1.2073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3710    1.4898    1.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2423    2.4125    1.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8302    3.4827    0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6281    2.4074    1.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5028   -1.4357   -0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6934   -2.3570   -0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3107   -1.8019   -1.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2683   -3.0679   -1.8019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9030   -4.2344   -1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272    1.3039   -0.4442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1095    1.2008    0.3944 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7217    0.3639   -0.0657 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3702   -3.8539   -3.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1067   -3.5604   -3.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0563   -2.1743   -3.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5019   -1.5731    0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9940   -2.6435   -0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476   -1.0122   -1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442    2.8340    0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    1.9021    2.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5859    3.6781    2.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5885    2.3990    2.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8351    3.2296    1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7615    3.9754    2.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5553    0.1939    1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2943    0.6577    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413    0.8980   -0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9713    1.5756    0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6254   -2.5486   -0.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5423   -3.0297   -1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4086   -1.4116   -2.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839   -2.4659   -1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5701    1.5562    0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8196    2.2459    0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2942    1.4131    2.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7057    0.7118    2.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4259    3.0353   -0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7320    4.0734    0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0687    4.1114    0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2003    3.2384    1.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6374    2.5361    3.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1704    1.4754    1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2914   -3.3843   -0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3171   -2.1296   -1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2534   -2.2933    0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9404   -4.6338   -1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6616   -5.0316   -1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7925   -4.0785   -0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6417    2.3146   -0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7504    1.4738   -1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2343   -0.5761    0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5585    0.5196   -1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  3  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  6 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  3  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 20 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 15  3  1  0  0  0  0
 31 19  1  0  0  0  0
 36 14  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  9 45  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 13 52  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 21 57  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
 34 73  1  0  0  0  0
 34 74  1  0  0  0  0
 36 75  1  0  0  0  0
 36 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003419

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])OC1=C([H])C2=C(C(OC([H])([H])[H])=C1C([H])([H])[H])C([H])([H])OC([H])([H])C1=C(C([H])=C(OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C(=C1OC([H])([H])[H])C([H])([H])[H])C([H])([H])OC2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H40O6/c1-19(2)9-11-35-27-13-23-15-33-16-24-14-28(36-12-10-20(3)4)22(6)30(32-8)26(24)18-34-17-25(23)29(31-7)21(27)5/h9-10,13-14H,11-12,15-18H2,1-8H3

> <INCHI_KEY>
WQGCUWCCMKFHOM-UHFFFAOYSA-N

> <FORMULA>
C30H40O6

> <MOLECULAR_WEIGHT>
496.644

> <EXACT_MASS>
496.282489008

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
60.15734266343157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,18-dimethoxy-7,17-dimethyl-8,16-bis[(3-methylbut-2-en-1-yl)oxy]-3,12-dioxatricyclo[12.4.0.0^{5,10}]octadeca-1(14),5(10),6,8,15,17-hexaene

> <ALOGPS_LOGP>
4.85

> <JCHEM_LOGP>
6.319149602666667

> <ALOGPS_LOGS>
-5.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7324828585538516

> <JCHEM_POLAR_SURFACE_AREA>
55.38000000000001

> <JCHEM_REFRACTIVITY>
146.53099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.14e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,18-dimethoxy-7,17-dimethyl-8,16-bis[(3-methylbut-2-en-1-yl)oxy]-3,12-dioxatricyclo[12.4.0.0^{5,10}]octadeca-1(14),5(10),6,8,15,17-hexaene

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 78  0  0  0  0  0  0  0  0999 V2000
    4.0971   -3.1126   -2.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8343   -2.9725   -1.5314 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5587   -1.7597   -0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6415   -1.0622   -0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0363   -1.6119   -0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4266    0.1376    0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5407    0.8406    0.6933 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4435    2.0665    1.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6839    2.6874    1.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9160    2.2610    1.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0779    3.0433    2.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2158    0.9525    1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1265    0.6321    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0547   -0.0783   -0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2541   -1.3158   -0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078   -2.1448   -1.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1726   -1.5656   -2.1301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0234   -1.5722   -1.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1656   -1.0042   -1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2224    0.2608   -0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4550    0.5831   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5640   -0.2157   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7681    0.1624    0.5336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9840    1.3759    1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3710    1.4898    1.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2423    2.4125    1.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8302    3.4827    0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6281    2.4074    1.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5028   -1.4357   -0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6934   -2.3570   -0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3107   -1.8019   -1.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2683   -3.0679   -1.8019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9030   -4.2344   -1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272    1.3039   -0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1095    1.2008    0.3944 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7217    0.3639   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3702   -3.8539   -3.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1067   -3.5604   -3.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0563   -2.1743   -3.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5019   -1.5731    0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9940   -2.6435   -0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476   -1.0122   -1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442    2.8340    0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    1.9021    2.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5859    3.6781    2.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5885    2.3990    2.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8351    3.2296    1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7615    3.9754    2.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5553    0.1939    1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2943    0.6577    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413    0.8980   -0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9713    1.5756    0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6254   -2.5486   -0.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5423   -3.0297   -1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4086   -1.4116   -2.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839   -2.4659   -1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5701    1.5562    0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8196    2.2459    0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2942    1.4131    2.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7057    0.7118    2.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4259    3.0353   -0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7320    4.0734    0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0687    4.1114    0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2003    3.2384    1.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6374    2.5361    3.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1704    1.4754    1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2914   -3.3843   -0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3171   -2.1296   -1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2534   -2.2933    0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9404   -4.6338   -1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6616   -5.0316   -1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7925   -4.0785   -0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6417    2.3146   -0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7504    1.4738   -1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2343   -0.5761    0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5585    0.5196   -1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
  6 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 22 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  1  0
 20 34  1  0
 34 35  1  0
 35 36  1  0
 15  3  1  0
 31 19  1  0
 36 14  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  0
  5 41  1  0
  5 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
 11 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 16 53  1  0
 16 54  1  0
 18 55  1  0
 18 56  1  0
 21 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 27 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  0
 28 65  1  0
 28 66  1  0
 30 67  1  0
 30 68  1  0
 30 69  1  0
 33 70  1  0
 33 71  1  0
 33 72  1  0
 34 73  1  0
 34 74  1  0
 36 75  1  0
 36 76  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       4.097  -3.113  -2.910  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.834  -2.973  -1.531  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.559  -1.760  -0.906  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.641  -1.062  -0.420  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.036  -1.612  -0.578  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.427   0.138   0.205  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.541   0.841   0.693  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.444   2.067   1.336  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.684   2.687   1.790  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.916   2.261   1.688  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.078   3.043   2.215  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.216   0.953   1.058  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.127   0.632   0.342  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.055  -0.078  -0.150  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.254  -1.316  -0.799  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.208  -2.145  -1.350  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.173  -1.566  -2.130  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.023  -1.572  -1.789  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.166  -1.004  -1.172  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.222   0.261  -0.552  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.455   0.583  -0.002  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.564  -0.216  -0.028  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.768   0.162   0.534  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.984   1.376   1.207  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.371   1.490   1.707  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.242   2.413   1.389  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.830   3.483   0.419  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.628   2.407   1.974  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.503  -1.436  -0.629  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.693  -2.357  -0.687  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.311  -1.802  -1.185  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.268  -3.068  -1.802  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.903  -4.234  -1.106  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.227   1.304  -0.444  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.110   1.201   0.394  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.722   0.364  -0.066  0.00  0.00           C+0
HETATM   37  H   UNK     0       3.370  -3.854  -3.347  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.107  -3.560  -3.031  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.056  -2.174  -3.473  0.00  0.00           H+0
HETATM   40  H   UNK     0       6.502  -1.573   0.413  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.994  -2.644  -0.993  0.00  0.00           H+0
HETATM   42  H   UNK     0       6.648  -1.012  -1.273  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.844   2.834   0.772  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.810   1.902   2.271  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.586   3.678   2.301  0.00  0.00           H+0
HETATM   46  H   UNK     0       9.588   2.399   2.971  0.00  0.00           H+0
HETATM   47  H   UNK     0       9.835   3.230   1.407  0.00  0.00           H+0
HETATM   48  H   UNK     0       8.761   3.975   2.686  0.00  0.00           H+0
HETATM   49  H   UNK     0       7.555   0.194   1.566  0.00  0.00           H+0
HETATM   50  H   UNK     0       9.294   0.658   1.231  0.00  0.00           H+0
HETATM   51  H   UNK     0       8.041   0.898  -0.013  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.971   1.576   0.837  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.625  -2.549  -0.462  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.542  -3.030  -1.886  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.409  -1.412  -2.773  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.984  -2.466  -1.187  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.570   1.556   0.506  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.820   2.246   0.532  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.294   1.413   2.073  0.00  0.00           H+0
HETATM   60  H   UNK     0      -7.706   0.712   2.426  0.00  0.00           H+0
HETATM   61  H   UNK     0      -7.426   3.035  -0.504  0.00  0.00           H+0
HETATM   62  H   UNK     0      -8.732   4.073   0.138  0.00  0.00           H+0
HETATM   63  H   UNK     0      -7.069   4.111   0.932  0.00  0.00           H+0
HETATM   64  H   UNK     0     -10.200   3.238   1.533  0.00  0.00           H+0
HETATM   65  H   UNK     0      -9.637   2.536   3.057  0.00  0.00           H+0
HETATM   66  H   UNK     0     -10.170   1.475   1.700  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.291  -3.384  -0.719  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.317  -2.130  -1.552  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.253  -2.293   0.286  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.940  -4.634  -1.534  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.662  -5.032  -1.296  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.793  -4.079  -0.012  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.642   2.315  -0.238  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.750   1.474  -1.470  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.234  -0.576   0.353  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.559   0.520  -1.190  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   40   41   42                                             
CONECT    6    4    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   43   44                                             
CONECT    9    8   10   45                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   46   47   48                                             
CONECT   12   10   49   50   51                                             
CONECT   13    6   14   52                                                  
CONECT   14   13   15   36                                                  
CONECT   15   14   16    3                                                  
CONECT   16   15   17   53   54                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   55   56                                             
CONECT   19   18   20   31                                                  
CONECT   20   19   21   34                                                  
CONECT   21   20   22   57                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   58   59                                             
CONECT   25   24   26   60                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   61   62   63                                             
CONECT   28   26   64   65   66                                             
CONECT   29   22   30   31                                                  
CONECT   30   29   67   68   69                                             
CONECT   31   29   32   19                                                  
CONECT   32   31   33                                                       
CONECT   33   32   70   71   72                                             
CONECT   34   20   35   73   74                                             
CONECT   35   34   36                                                       
CONECT   36   35   14   75   76                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    5                                                            
CONECT   41    5                                                            
CONECT   42    5                                                            
CONECT   43    8                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46   11                                                            
CONECT   47   11                                                            
CONECT   48   11                                                            
CONECT   49   12                                                            
CONECT   50   12                                                            
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   16                                                            
CONECT   54   16                                                            
CONECT   55   18                                                            
CONECT   56   18                                                            
CONECT   57   21                                                            
CONECT   58   24                                                            
CONECT   59   24                                                            
CONECT   60   25                                                            
CONECT   61   27                                                            
CONECT   62   27                                                            
CONECT   63   27                                                            
CONECT   64   28                                                            
CONECT   65   28                                                            
CONECT   66   28                                                            
CONECT   67   30                                                            
CONECT   68   30                                                            
CONECT   69   30                                                            
CONECT   70   33                                                            
CONECT   71   33                                                            
CONECT   72   33                                                            
CONECT   73   34                                                            
CONECT   74   34                                                            
CONECT   75   36                                                            
CONECT   76   36                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  156    0
END

RDKit          3D

76 78  0  0  0  0  0  0  0  0999 V2000
    4.0971   -3.1126   -2.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8343   -2.9725   -1.5314 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5587   -1.7597   -0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6415   -1.0622   -0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0363   -1.6119   -0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4266    0.1376    0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5407    0.8406    0.6933 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4435    2.0665    1.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6839    2.6874    1.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9160    2.2610    1.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0779    3.0433    2.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2158    0.9525    1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1265    0.6321    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0547   -0.0783   -0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2541   -1.3158   -0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078   -2.1448   -1.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1726   -1.5656   -2.1301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0234   -1.5722   -1.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1656   -1.0042   -1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2224    0.2608   -0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4550    0.5831   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5640   -0.2157   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7681    0.1624    0.5336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9840    1.3759    1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3710    1.4898    1.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2423    2.4125    1.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8302    3.4827    0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6281    2.4074    1.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5028   -1.4357   -0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6934   -2.3570   -0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3107   -1.8019   -1.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2683   -3.0679   -1.8019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9030   -4.2344   -1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272    1.3039   -0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1095    1.2008    0.3944 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7217    0.3639   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3702   -3.8539   -3.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1067   -3.5604   -3.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0563   -2.1743   -3.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5019   -1.5731    0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9940   -2.6435   -0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476   -1.0122   -1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442    2.8340    0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    1.9021    2.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5859    3.6781    2.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5885    2.3990    2.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8351    3.2296    1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7615    3.9754    2.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5553    0.1939    1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2943    0.6577    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413    0.8980   -0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9713    1.5756    0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6254   -2.5486   -0.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5423   -3.0297   -1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4086   -1.4116   -2.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839   -2.4659   -1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5701    1.5562    0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8196    2.2459    0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2942    1.4131    2.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7057    0.7118    2.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4259    3.0353   -0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7320    4.0734    0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0687    4.1114    0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2003    3.2384    1.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6374    2.5361    3.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1704    1.4754    1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2914   -3.3843   -0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3171   -2.1296   -1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2534   -2.2933    0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9404   -4.6338   -1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6616   -5.0316   -1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7925   -4.0785   -0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6417    2.3146   -0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7504    1.4738   -1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2343   -0.5761    0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5585    0.5196   -1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₀H₄₀O₆

Average Mass

496.6440 Da

Monoisotopic Mass

496.28249 Da

IUPAC Name

6,18-dimethoxy-7,17-dimethyl-8,16-bis[(3-methylbut-2-en-1-yl)oxy]-3,12-dioxatricyclo[12.4.0.0^{5,10}]octadeca-1(14),5(10),6,8,15,17-hexaene

Traditional Name

6,18-dimethoxy-7,17-dimethyl-8,16-bis[(3-methylbut-2-en-1-yl)oxy]-3,12-dioxatricyclo[12.4.0.0^{5,10}]octadeca-1(14),5(10),6,8,15,17-hexaene

CAS Registry Number

Not Available

SMILES

COC1=C2COCC3=C(OC)C(C)=C(OCC=C(C)C)C=C3COCC2=CC(OCC=C(C)C)=C1C

InChI Identifier

InChI=1S/C30H40O6/c1-19(2)9-11-35-27-13-23-15-33-16-24-14-28(36-12-10-20(3)4)22(6)30(32-8)26(24)18-34-17-25(23)29(31-7)21(27)5/h9-10,13-14H,11-12,15-18H2,1-8H3

InChI Key

WQGCUWCCMKFHOM-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Alternaria tagetica	NPAtlas	10978208

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Anisole
Alkyl aryl ether
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.85	ALOGPS
logP	6.32	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	55.38 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	146.53 m³·mol⁻¹	ChemAxon
Polarizability	60.16 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA018813

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9014301

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10839002

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Bis-7-O-8.8-O-8-zinniol (NP0003419)

MOL for NP0003419 (Bis-7-O-8.8-O-8-zinniol)

3D MOL for NP0003419 (Bis-7-O-8.8-O-8-zinniol)

3D SDF for NP0003419 (Bis-7-O-8.8-O-8-zinniol)

3D-SDF for NP0003419 (Bis-7-O-8.8-O-8-zinniol)

PDB for NP0003419 (Bis-7-O-8.8-O-8-zinniol)

3D PDB for NP0003419 (Bis-7-O-8.8-O-8-zinniol)

SMILES for NP0003419 (Bis-7-O-8.8-O-8-zinniol)

INCHI for NP0003419 (Bis-7-O-8.8-O-8-zinniol)

Structure for NP0003419 (Bis-7-O-8.8-O-8-zinniol)

3D Structure for NP0003419 (Bis-7-O-8.8-O-8-zinniol)