NP-MRD: Showing NP-Card for Carbamidocyclophane C (NP0006914)

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Record Information

Version

2.0

Created at

2020-12-09 03:49:49 UTC

Updated at

2021-07-15 16:56:09 UTC

NP-MRD ID

NP0006914

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Carbamidocyclophane C

Provided By

NPAtlas

Description

{[(2R,3S,13R,14S)-8-butyl-19-(4,4-dichlorobutyl)-10,21,24,26-tetrahydroxy-13-(C-hydroxycarbonimidoyloxy)-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]Hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position. Carbamidocyclophane C is found in Nostoc and Nostoc sp.. Based on a literature review very few articles have been published on {[(2R,3S,13R,14S)-8-butyl-19-(4,4-dichlorobutyl)-10,21,24,26-tetrahydroxy-13-(C-hydroxycarbonimidoyloxy)-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]Hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119073D          

106108  0  0  0  0            999 V2000
   -7.5854   -1.4871    2.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8335   -0.2227    2.4957 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0599   -0.3889    1.2089 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3668    0.9397    0.9426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5474    0.8449   -0.3621 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8833    2.1851   -0.5792 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7982    2.1166   -1.6292 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0167    3.4037   -1.5753 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5938    3.1892   -1.0472 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1065    4.5034   -0.9886 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3884    5.4087   -2.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6205    4.4141   -1.0951 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1267    5.6121   -0.5338 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7419    6.6412   -1.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173    7.8092   -0.5288 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8860    6.5190   -2.4353 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1686    3.1097   -0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3886    2.8543    0.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9227    1.6272    1.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0142    1.7255    2.7083 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2693    0.5740    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0491    0.8215   -0.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2663    0.0131   -2.0939 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095    2.0648   -1.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8532   -0.7259    0.8931 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3542   -0.8798    0.5856 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1438    0.2092    1.2538 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6163   -0.0251    0.9036 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4028    1.0793    1.5900 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1260    0.8864    1.2409 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7715    2.6299    1.0283 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0642   -1.9968    0.6231 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1026   -2.3404    1.7387 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6148   -3.7585    1.5647 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9156   -3.8706    0.2580 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4944   -4.4501    0.3850 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2885   -5.9671    0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3432   -4.0782   -0.8377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9932   -5.2650   -1.2407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6950   -6.0331   -2.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4501   -7.2018   -2.5882 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7714   -5.7090   -3.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665   -2.8256   -0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3394   -2.6619   -1.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1043   -1.4576   -1.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2607   -1.6434   -2.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7309   -0.3991   -0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5615   -0.5546    0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572    0.3186    1.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8113   -1.7641    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3637   -1.7068    3.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2213   -2.3172    2.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6572   -1.2980    2.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5042    0.6520    2.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0671    0.0245    3.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8024   -0.6225    0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3557   -1.2177    1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1624    1.7001    0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7395    1.2430    1.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3695    0.9854   -1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6343    2.9537   -0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3948    2.5592    0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0723    1.3094   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2062    1.9754   -2.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4838    4.1234   -0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928    3.8261   -2.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460    2.7663   -0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0539    2.4071   -1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2191    5.0353   -0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4525    5.6891   -1.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1630    4.9834   -3.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1806    6.3563   -2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8929    4.6323   -2.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8364    7.7534    0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9301    8.7317   -0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1710    3.5248    1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7533    2.5140    3.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0690    0.3003   -2.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174    1.9445   -2.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288   -0.8881    2.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6747   -1.8777    0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4711   -0.7648   -0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9983    0.2438    2.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8700    1.1935    0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9536   -1.0213    1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -0.0124   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2314    0.9463    2.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6367   -2.0737   -0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8514   -2.8107    0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211   -1.6878    1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7257   -2.2667    2.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186   -3.9479    2.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4933   -4.4372    1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066   -2.9140   -0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5355   -4.5654   -0.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0232   -4.0862    1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2755   -6.2677    1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2765   -6.5015    0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3084   -6.3050   -0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5492   -3.9897   -1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5123   -8.0022   -1.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9634   -7.2715   -3.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8811   -3.3378   -2.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4336   -2.4399   -2.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0189    0.0543    1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8947   -1.5913    0.7365 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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  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  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 38 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 47  5  1  0  0  0  0
 24 17  1  0  0  0  0
 50 43  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  2 54  1  0  0  0  0
  2 55  1  0  0  0  0
  3 56  1  0  0  0  0
  3 57  1  0  0  0  0
  4 58  1  0  0  0  0
  4 59  1  0  0  0  0
  5 60  1  6  0  0  0
  6 61  1  0  0  0  0
  6 62  1  0  0  0  0
  7 63  1  0  0  0  0
  7 64  1  0  0  0  0
  8 65  1  0  0  0  0
  8 66  1  0  0  0  0
  9 67  1  0  0  0  0
  9 68  1  0  0  0  0
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 37 98  1  0  0  0  0
 37 99  1  0  0  0  0
 38100  1  6  0  0  0
 41101  1  0  0  0  0
 41102  1  0  0  0  0
 44103  1  0  0  0  0
 46104  1  0  0  0  0
 49105  1  0  0  0  0
 50106  1  0  0  0  0
M  END

     RDKit          3D

106108  0  0  0  0  0  0  0  0999 V2000
   -7.5854   -1.4871    2.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8335   -0.2227    2.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0599   -0.3889    1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3668    0.9397    0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5474    0.8449   -0.3621 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8833    2.1851   -0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7982    2.1166   -1.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0167    3.4037   -1.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5938    3.1892   -1.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1065    4.5034   -0.9886 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3884    5.4087   -2.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6205    4.4141   -1.0951 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1267    5.6121   -0.5338 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7419    6.6412   -1.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173    7.8092   -0.5288 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8860    6.5190   -2.4353 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1686    3.1097   -0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3886    2.8543    0.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9227    1.6272    1.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0142    1.7255    2.7083 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2693    0.5740    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0491    0.8215   -0.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2663    0.0131   -2.0939 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095    2.0648   -1.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8532   -0.7259    0.8931 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3542   -0.8798    0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1438    0.2092    1.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6163   -0.0251    0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4028    1.0793    1.5900 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1260    0.8864    1.2409 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7715    2.6299    1.0283 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0642   -1.9968    0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1026   -2.3404    1.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012119073D          

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 50106  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006914

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C([H])C(O[H])=C1[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)N([H])[H])C1=C([H])C(O[H])=C(C(O[H])=C1[H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])(Cl)Cl)C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]2([H])OC(=O)N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H56Cl2N2O8/c1-4-5-13-24-14-8-6-11-22(2)36(50-38(42)48)27-20-30(45)34(31(46)21-27)25(16-10-17-32(39)40)15-9-7-12-23(3)35(49-37(41)47)26-18-28(43)33(24)29(44)19-26/h18-25,32,35-36,43-46H,4-17H2,1-3H3,(H2,41,47)(H2,42,48)/t22-,23-,24-,25-,35+,36+/m0/s1

> <INCHI_KEY>
GTNWJJTZQLWLEN-BSSQUUOISA-N

> <FORMULA>
C38H56Cl2N2O8

> <MOLECULAR_WEIGHT>
739.77

> <EXACT_MASS>
738.3413722

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
82.11787645212598

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,8S,13R,14S,19S)-8-butyl-13-(carbamoyloxy)-19-(4,4-dichlorobutyl)-10,21,24,26-tetrahydroxy-3,14-dimethyltricyclo[18.2.2.2^{9,12}]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl carbamate

> <ALOGPS_LOGP>
6.41

> <JCHEM_LOGP>
10.386996238333335

> <ALOGPS_LOGS>
-6.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.872054026710385

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.307113222883675

> <JCHEM_PKA_STRONGEST_BASIC>
-5.42842409274093

> <JCHEM_POLAR_SURFACE_AREA>
185.55999999999997

> <JCHEM_REFRACTIVITY>
197.08799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.12e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,8S,13R,14S,19S)-8-butyl-13-(carbamoyloxy)-19-(4,4-dichlorobutyl)-10,21,24,26-tetrahydroxy-3,14-dimethyltricyclo[18.2.2.2^{9,12}]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

106108  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 12 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 21 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 25 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 38 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 47 48  1  0
 48 49  1  0
 48 50  2  0
 47  5  1  0
 24 17  1  0
 50 43  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  0
  3 57  1  0
  4 58  1  0
  4 59  1  0
  5 60  1  6
  6 61  1  0
  6 62  1  0
  7 63  1  0
  7 64  1  0
  8 65  1  0
  8 66  1  0
  9 67  1  0
  9 68  1  0
 10 69  1  1
 11 70  1  0
 11 71  1  0
 11 72  1  0
 12 73  1  6
 15 74  1  0
 15 75  1  0
 18 76  1  0
 20 77  1  0
 23 78  1  0
 24 79  1  0
 25 80  1  1
 26 81  1  0
 26 82  1  0
 27 83  1  0
 27 84  1  0
 28 85  1  0
 28 86  1  0
 29 87  1  1
 32 88  1  0
 32 89  1  0
 33 90  1  0
 33 91  1  0
 34 92  1  0
 34 93  1  0
 35 94  1  0
 35 95  1  0
 36 96  1  1
 37 97  1  0
 37 98  1  0
 37 99  1  0
 38100  1  6
 41101  1  0
 41102  1  0
 44103  1  0
 46104  1  0
 49105  1  0
 50106  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      -7.585  -1.487   2.886  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.833  -0.223   2.496  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.060  -0.389   1.209  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.367   0.940   0.943  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.547   0.845  -0.362  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.883   2.185  -0.579  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.798   2.117  -1.629  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.017   3.404  -1.575  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.594   3.189  -1.047  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.107   4.503  -0.989  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.388   5.409  -2.128  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.621   4.414  -1.095  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.127   5.612  -0.534  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.742   6.641  -1.173  0.00  0.00           C+0
HETATM   15  N   UNK     0       3.217   7.809  -0.529  0.00  0.00           N+0
HETATM   16  O   UNK     0       2.886   6.519  -2.435  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.169   3.110  -0.554  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.389   2.854   0.772  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.923   1.627   1.256  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.014   1.726   2.708  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.269   0.574   0.426  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.049   0.822  -0.909  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.266   0.013  -2.094  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.510   2.065  -1.373  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.853  -0.726   0.893  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.354  -0.880   0.586  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.144   0.209   1.254  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.616  -0.025   0.904  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.403   1.079   1.590  0.00  0.00           C+0
HETATM   30 Cl   UNK     0      10.126   0.886   1.241  0.00  0.00          Cl+0
HETATM   31 Cl   UNK     0       7.771   2.630   1.028  0.00  0.00          Cl+0
HETATM   32  C   UNK     0       3.064  -1.997   0.623  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.103  -2.340   1.739  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.615  -3.759   1.565  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.916  -3.871   0.258  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.494  -4.450   0.385  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.289  -5.967   0.420  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.343  -4.078  -0.838  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.993  -5.265  -1.241  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.695  -6.033  -2.324  0.00  0.00           C+0
HETATM   41  N   UNK     0      -2.450  -7.202  -2.588  0.00  0.00           N+0
HETATM   42  O   UNK     0      -0.771  -5.709  -3.069  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.167  -2.826  -0.701  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.339  -2.662  -1.384  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.104  -1.458  -1.252  0.00  0.00           C+0
HETATM   46  O   UNK     0      -5.261  -1.643  -2.098  0.00  0.00           O+0
HETATM   47  C   UNK     0      -3.731  -0.399  -0.454  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.562  -0.555   0.233  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.857   0.319   1.162  0.00  0.00           O+0
HETATM   50  C   UNK     0      -1.811  -1.764   0.088  0.00  0.00           C+0
HETATM   51  H   UNK     0      -7.364  -1.707   3.927  0.00  0.00           H+0
HETATM   52  H   UNK     0      -7.221  -2.317   2.236  0.00  0.00           H+0
HETATM   53  H   UNK     0      -8.657  -1.298   2.676  0.00  0.00           H+0
HETATM   54  H   UNK     0      -7.504   0.652   2.408  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.067   0.025   3.284  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.802  -0.623   0.428  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.356  -1.218   1.291  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.162   1.700   0.834  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.739   1.243   1.801  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.370   0.985  -1.130  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.634   2.954  -0.823  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.395   2.559   0.352  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.072   1.309  -1.370  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.206   1.975  -2.646  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.484   4.123  -0.859  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.993   3.826  -2.600  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.746   2.766  -0.012  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.054   2.407  -1.609  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.219   5.035  -0.052  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.452   5.689  -1.992  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.163   4.983  -3.113  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.181   6.356  -2.032  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.893   4.632  -2.168  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.836   7.753   0.294  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.930   8.732  -0.901  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.171   3.525   1.681  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.753   2.514   3.207  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.069   0.300  -2.994  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.417   1.944  -2.502  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.929  -0.888   2.010  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.675  -1.878   0.875  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.471  -0.765  -0.504  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.998   0.244   2.346  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.870   1.194   0.815  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.954  -1.021   1.267  0.00  0.00           H+0
HETATM   86  H   UNK     0       7.752  -0.012  -0.193  0.00  0.00           H+0
HETATM   87  H   UNK     0       8.231   0.946   2.685  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.637  -2.074  -0.364  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.851  -2.811   0.674  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.221  -1.688   1.794  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.726  -2.267   2.680  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.919  -3.948   2.431  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.493  -4.437   1.642  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.807  -2.914  -0.264  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.536  -4.565  -0.386  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.023  -4.086   1.276  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.276  -6.268   1.325  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.276  -6.502   0.502  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.308  -6.305  -0.441  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.549  -3.990  -1.654  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.512  -8.002  -1.901  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.963  -7.271  -3.497  0.00  0.00           H+0
HETATM  103  H   UNK     0      -3.881  -3.338  -2.126  0.00  0.00           H+0
HETATM  104  H   UNK     0      -5.434  -2.440  -2.630  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.019   0.054   1.574  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.895  -1.591   0.737  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    1    3   54   55                                             
CONECT    3    2    4   56   57                                             
CONECT    4    3    5   58   59                                             
CONECT    5    4    6   47   60                                             
CONECT    6    5    7   61   62                                             
CONECT    7    6    8   63   64                                             
CONECT    8    7    9   65   66                                             
CONECT    9    8   10   67   68                                             
CONECT   10    9   11   12   69                                             
CONECT   11   10   70   71   72                                             
CONECT   12   10   13   17   73                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   74   75                                                  
CONECT   16   14                                                            
CONECT   17   12   18   24                                                  
CONECT   18   17   19   76                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   77                                                       
CONECT   21   19   22   25                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   78                                                       
CONECT   24   22   17   79                                                  
CONECT   25   21   26   32   80                                             
CONECT   26   25   27   81   82                                             
CONECT   27   26   28   83   84                                             
CONECT   28   27   29   85   86                                             
CONECT   29   28   30   31   87                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   25   33   88   89                                             
CONECT   33   32   34   90   91                                             
CONECT   34   33   35   92   93                                             
CONECT   35   34   36   94   95                                             
CONECT   36   35   37   38   96                                             
CONECT   37   36   97   98   99                                             
CONECT   38   36   39   43  100                                             
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40  101  102                                                  
CONECT   42   40                                                            
CONECT   43   38   44   50                                                  
CONECT   44   43   45  103                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45  104                                                       
CONECT   47   45   48    5                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48  105                                                       
CONECT   50   48   43  106                                                  
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    2                                                            
CONECT   55    2                                                            
CONECT   56    3                                                            
CONECT   57    3                                                            
CONECT   58    4                                                            
CONECT   59    4                                                            
CONECT   60    5                                                            
CONECT   61    6                                                            
CONECT   62    6                                                            
CONECT   63    7                                                            
CONECT   64    7                                                            
CONECT   65    8                                                            
CONECT   66    8                                                            
CONECT   67    9                                                            
CONECT   68    9                                                            
CONECT   69   10                                                            
CONECT   70   11                                                            
CONECT   71   11                                                            
CONECT   72   11                                                            
CONECT   73   12                                                            
CONECT   74   15                                                            
CONECT   75   15                                                            
CONECT   76   18                                                            
CONECT   77   20                                                            
CONECT   78   23                                                            
CONECT   79   24                                                            
CONECT   80   25                                                            
CONECT   81   26                                                            
CONECT   82   26                                                            
CONECT   83   27                                                            
CONECT   84   27                                                            
CONECT   85   28                                                            
CONECT   86   28                                                            
CONECT   87   29                                                            
CONECT   88   32                                                            
CONECT   89   32                                                            
CONECT   90   33                                                            
CONECT   91   33                                                            
CONECT   92   34                                                            
CONECT   93   34                                                            
CONECT   94   35                                                            
CONECT   95   35                                                            
CONECT   96   36                                                            
CONECT   97   37                                                            
CONECT   98   37                                                            
CONECT   99   37                                                            
CONECT  100   38                                                            
CONECT  101   41                                                            
CONECT  102   41                                                            
CONECT  103   44                                                            
CONECT  104   46                                                            
CONECT  105   49                                                            
CONECT  106   50                                                            
MASTER        0    0    0    0    0    0    0    0  106    0  216    0
END

RDKit          3D

106108  0  0  0  0  0  0  0  0999 V2000
   -7.5854   -1.4871    2.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8335   -0.2227    2.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0599   -0.3889    1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3668    0.9397    0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5474    0.8449   -0.3621 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8833    2.1851   -0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7982    2.1166   -1.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0167    3.4037   -1.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5938    3.1892   -1.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1065    4.5034   -0.9886 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3884    5.4087   -2.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6205    4.4141   -1.0951 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1267    5.6121   -0.5338 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7419    6.6412   -1.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173    7.8092   -0.5288 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8860    6.5190   -2.4353 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1686    3.1097   -0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3886    2.8543    0.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9227    1.6272    1.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0142    1.7255    2.7083 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2693    0.5740    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0491    0.8215   -0.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2663    0.0131   -2.0939 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095    2.0648   -1.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8532   -0.7259    0.8931 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3542   -0.8798    0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1438    0.2092    1.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6163   -0.0251    0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4028    1.0793    1.5900 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1260    0.8864    1.2409 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7715    2.6299    1.0283 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0642   -1.9968    0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1026   -2.3404    1.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6148   -3.7585    1.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156   -3.8706    0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4944   -4.4501    0.3850 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2885   -5.9671    0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3432   -4.0782   -0.8377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9932   -5.2650   -1.2407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6950   -6.0331   -2.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4501   -7.2018   -2.5882 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7714   -5.7090   -3.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665   -2.8256   -0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3394   -2.6619   -1.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1043   -1.4576   -1.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2607   -1.6434   -2.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7309   -0.3991   -0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5615   -0.5546    0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572    0.3186    1.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8113   -1.7641    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3637   -1.7068    3.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2213   -2.3172    2.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6572   -1.2980    2.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5042    0.6520    2.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0671    0.0245    3.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8024   -0.6225    0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3557   -1.2177    1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1624    1.7001    0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6343    2.9537   -0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4525    5.6891   -1.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0690    0.3003   -2.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174    1.9445   -2.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288   -0.8881    2.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6747   -1.8777    0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4711   -0.7648   -0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9983    0.2438    2.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8700    1.1935    0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9536   -1.0213    1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -0.0124   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2314    0.9463    2.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6367   -2.0737   -0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8514   -2.8107    0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211   -1.6878    1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7257   -2.2667    2.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186   -3.9479    2.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4933   -4.4372    1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066   -2.9140   -0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5355   -4.5654   -0.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0232   -4.0862    1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2755   -6.2677    1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2765   -6.5015    0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3084   -6.3050   -0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5492   -3.9897   -1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5123   -8.0022   -1.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9634   -7.2715   -3.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8811   -3.3378   -2.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4336   -2.4399   -2.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0189    0.0543    1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8947   -1.5913    0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
{[(2R,3S,13R,14S)-8-butyl-19-(4,4-dichlorobutyl)-10,21,24,26-tetrahydroxy-13-(C-hydroxycarbonimidoyloxy)-3,14-dimethyltricyclo[18.2.2.2,]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidate	Generator

Chemical Formula

C₃₈H₅₆Cl₂N₂O₈

Average Mass

739.7700 Da

Monoisotopic Mass

738.34137 Da

IUPAC Name

(2R,3S,8S,13R,14S,19S)-8-butyl-13-(carbamoyloxy)-19-(4,4-dichlorobutyl)-10,21,24,26-tetrahydroxy-3,14-dimethyltricyclo[18.2.2.2^{9,12}]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl carbamate

Traditional Name

(2R,3S,8S,13R,14S,19S)-8-butyl-13-(carbamoyloxy)-19-(4,4-dichlorobutyl)-10,21,24,26-tetrahydroxy-3,14-dimethyltricyclo[18.2.2.2^{9,12}]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl carbamate

CAS Registry Number

Not Available

SMILES

CCCCC1CCCC[C@H](C)[C@@H](OC(N)=O)C2=CC(O)=C(C(CCCC(Cl)Cl)CCCC[C@H](C)[C@@H](OC(N)=O)C3=CC(O)=C1C(O)=C3)C(O)=C2

InChI Identifier

InChI=1S/C38H56Cl2N2O8/c1-4-5-13-24-14-8-6-11-22(2)36(50-38(42)48)27-20-30(45)34(31(46)21-27)25(16-10-17-32(39)40)15-9-7-12-23(3)35(49-37(41)47)26-18-28(43)33(24)29(44)19-26/h18-25,32,35-36,43-46H,4-17H2,1-3H3,(H2,41,47)(H2,42,48)/t22-,23-,24?,25?,35+,36+/m0/s1

InChI Key

GTNWJJTZQLWLEN-BSSQUUOISA-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
Nostoc	NPAtlas	17311455
Nostoc sp.	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

1-hydroxy-4-unsubstituted benzenoids

Direct Parent

1-hydroxy-4-unsubstituted benzenoids

Alternative Parents

Substituents

1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Carbamic acid ester
Polyol
Alkyl chloride
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Carbonyl group
Alkyl halide
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	6.41	ALOGPS
logP	10.39	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	9.31	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	185.56 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	197.09 m³·mol⁻¹	ChemAxon
Polarizability	82.12 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA017958

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

17214517

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16216030

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Carbamidocyclophane C (NP0006914)

MOL for NP0006914 (Carbamidocyclophane C)

3D MOL for NP0006914 (Carbamidocyclophane C)

3D SDF for NP0006914 (Carbamidocyclophane C)

3D-SDF for NP0006914 (Carbamidocyclophane C)

PDB for NP0006914 (Carbamidocyclophane C)

3D PDB for NP0006914 (Carbamidocyclophane C)

SMILES for NP0006914 (Carbamidocyclophane C)

INCHI for NP0006914 (Carbamidocyclophane C)

Structure for NP0006914 (Carbamidocyclophane C)

3D Structure for NP0006914 (Carbamidocyclophane C)