NP-MRD: Showing NP-Card for {[8,19-bis(4,4-dibromobutyl)-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 (NP0168917)

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Record Information

Version

1.0

Created at

2022-09-03 04:47:22 UTC

Updated at

2022-09-03 04:47:22 UTC

NP-MRD ID

NP0168917

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{[8,19-bis(4,4-dibromobutyl)-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

Description

{[8,19-Bis(4,4-dibromobutyl)-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. Based on a literature review very few articles have been published on {[8,19-bis(4,4-dibromobutyl)-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 PDB SMILES InChI


  Mrv1652309032206472D          

 52 54  0  0  0  0            999 V2000
    2.4031   -8.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8997   -7.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462   -7.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2931   -7.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5536   -7.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3091   -7.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8976   -6.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6121   -7.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6121   -7.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3266   -8.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3266   -9.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0410   -9.5746    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6121   -9.5746    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1544   -5.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7885   -5.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5681   -5.5475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6452   -4.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8536   -4.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2344   -4.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3827   -5.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7391   -6.0380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4002   -3.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565   -2.9021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8176   -3.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9223   -4.0389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4739   -2.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8135   -2.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3170   -2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0600   -2.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7930   -2.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6398   -2.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3953   -2.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9838   -3.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6983   -3.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4127   -3.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1272   -3.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8417   -3.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5561   -3.0687    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.8417   -4.3062    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.2406   -4.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8747   -4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6543   -4.6207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7314   -5.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9398   -6.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3206   -5.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4689   -4.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8253   -4.1303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863   -6.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1427   -7.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9037   -6.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0085   -6.1294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5601   -7.4475    0.0000 O   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
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 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
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 33 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 40 46  1  0  0  0  0
 46 47  1  0  0  0  0
 44 48  1  0  0  0  0
  2 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
M  END

     RDKit          3D

106108  0  0  0  0  0  0  0  0999 V2000
   -0.3943    4.3508   -3.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1626    5.1826   -4.1172 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3320    5.3343   -3.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798    6.4789   -3.7964 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6987    4.3487   -2.7369 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1019    3.6356   -1.7303 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9117    2.4247   -1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    1.5535   -0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1031    0.3443    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2818   -0.3309    1.0797 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3025   -0.0323   -0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7950    0.8555   -1.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0112    0.7933   -2.2113 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023    2.0624   -1.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9935   -1.3535   -0.1354 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4820   -1.1783    0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9761   -2.3546    1.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3938   -2.2153    1.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4506   -2.0858    0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3857   -0.5883   -0.7258 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.1847   -2.0006    1.3654 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7717   -2.4960   -1.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1944   -3.7601   -0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3505   -3.7817    0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0778   -4.5845    0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0926   -4.0050    1.0563 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3055   -4.7138    2.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3314   -3.9841    0.1401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9926   -5.1166    0.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1244   -5.6693    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4337   -7.0448    0.1955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9835   -4.8968   -0.6279 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8457   -5.3835   -0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9940   -2.6085    0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9332   -2.2777    1.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4674   -0.9737    1.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4455   -1.0719    2.4649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0446    0.1135    0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0983   -0.1949   -0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4207    0.5939   -1.3354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -1.5303   -0.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3828    1.5157    0.9802 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2408    1.9133    2.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6712    2.0978    2.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5893    1.0897    1.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0542    1.6422    1.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5748    1.9960    3.3368 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -9.2694    0.4064    0.7262 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6387    2.6005   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0926    3.9526    0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0458    4.5405   -0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7715    3.7779   -0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302    4.4701   -0.5988 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3661    5.8912   -0.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283    7.4051   -3.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1709    3.2646   -2.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4893    1.5589    0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499    0.0043    1.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2715    1.4647   -2.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7643    2.6084   -2.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6306   -3.0942    2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2164   -2.1992   -1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8056   -2.7302   -1.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6481   -4.2843   -1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0516   -4.5014   -0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8832   -4.3784    1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0812   -2.8208    1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2591   -5.6311    0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237   -4.4957   -0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182   -2.9153    1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7857   -4.0187    3.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6383   -5.1296    2.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0688   -5.5339    2.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896   -4.1960   -0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0586    2.6056    0.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7576    2.8147   -0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8533    4.7038    0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5342    3.8158    1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9703    5.6263   -0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    4.2710   -1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7204    3.5024    0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8145    2.8317   -0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218    4.3777    0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0745    6.4483   -0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554    6.0039   -1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3229    6.3422   -1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 26  1  0
 26 25  1  0
 25 24  1  0
 24 23  1  0
 23 22  1  0
 22 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 15 11  1  0
 11  9  2  0
  9 10  1  0
  9  8  1  0
  8  7  2  0
  7 14  1  0
 14 12  2  0
 12 13  1  0
  7  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
  6 53  1  0
 53 54  1  0
 53 52  1  0
 52 51  1  0
 51 50  1  0
 50 49  1  0
 49 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 42 38  1  0
 38 36  2  0
 36 37  1  0
 36 35  1  0
 35 34  2  0
 34 41  1  0
 41 39  2  0
 39 40  1  0
 34 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 28 26  1  0
 12 11  1  0
 39 38  1  0
 27 78  1  0
 27 79  1  0
 27 80  1  0
 26 77  1  1
 25 75  1  0
 25 76  1  0
 24 73  1  0
 24 74  1  0
 23 71  1  0
 23 72  1  0
 22 69  1  0
 22 70  1  0
 15 61  1  1
 16 62  1  0
 16 63  1  0
 17 64  1  0
 17 65  1  0
 18 66  1  0
 18 67  1  0
 19 68  1  0
 10 58  1  0
  8 57  1  0
 14 60  1  0
 13 59  1  0
  6 56  1  6
  4 55  1  0
  2  1  1  0
 53103  1  1
 54104  1  0
 54105  1  0
 54106  1  0
 52101  1  0
 52102  1  0
 51 99  1  0
 51100  1  0
 50 97  1  0
 50 98  1  0
 49 95  1  0
 49 96  1  0
 42 87  1  1
 43 88  1  0
 43 89  1  0
 44 90  1  0
 44 91  1  0
 45 92  1  0
 45 93  1  0
 46 94  1  0
 37 84  1  0
 35 83  1  0
 41 86  1  0
 40 85  1  0
 28 81  1  6
 31 82  1  0
 32 33  1  0
M  END


  Mrv1652309032206472D          

 52 54  0  0  0  0            999 V2000
    2.4031   -8.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8997   -7.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462   -7.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2931   -7.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5536   -7.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3091   -7.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8976   -6.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6121   -7.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6121   -7.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3266   -8.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3266   -9.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0410   -9.5746    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6121   -9.5746    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1544   -5.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7885   -5.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5681   -5.5475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6452   -4.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8536   -4.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2344   -4.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3827   -5.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7391   -6.0380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4002   -3.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565   -2.9021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8176   -3.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9223   -4.0389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4739   -2.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8135   -2.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3170   -2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0600   -2.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7930   -2.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6398   -2.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3953   -2.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9838   -3.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6983   -3.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4127   -3.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1272   -3.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8417   -3.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5561   -3.0687    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.8417   -4.3062    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.2406   -4.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8747   -4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6543   -4.6207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7314   -5.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9398   -6.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3206   -5.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4689   -4.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8253   -4.1303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863   -6.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1427   -7.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9037   -6.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0085   -6.1294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5601   -7.4475    0.0000 O   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
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 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
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 33 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 40 46  1  0  0  0  0
 46 47  1  0  0  0  0
 44 48  1  0  0  0  0
  2 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0168917

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCCCC(CCCC(Br)Br)C2=C(O)C=C(C=C2O)C(OC(O)=N)C(C)CCCCC(CCCC(Br)Br)C2=C(O)C=C(C=C2O)C1OC(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C38H54Br4N2O8/c1-21-9-3-5-11-23(13-7-15-31(39)40)34-29(47)19-26(20-30(34)48)36(52-38(44)50)22(2)10-4-6-12-24(14-8-16-32(41)42)33-27(45)17-25(18-28(33)46)35(21)51-37(43)49/h17-24,31-32,35-36,45-48H,3-16H2,1-2H3,(H2,43,49)(H2,44,50)

> <INCHI_KEY>
OHWUDMVJYPQYDU-UHFFFAOYSA-N

> <FORMULA>
C38H54Br4N2O8

> <MOLECULAR_WEIGHT>
986.472

> <EXACT_MASS>
982.061369

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
89.74127500903313

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[8,19-bis(4,4-dibromobutyl)-10,21,24,26-tetrahydroxy-13-(C-hydroxycarbonimidoyloxy)-3,14-dimethyltricyclo[18.2.2.2^{9,12}]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid

> <ALOGPS_LOGP>
6.68

> <JCHEM_LOGP>
5.994533456810384

> <ALOGPS_LOGS>
-6.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
-4.029893864628311

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.632157152148548

> <JCHEM_PKA_STRONGEST_BASIC>
11.028926895245716

> <JCHEM_POLAR_SURFACE_AREA>
187.53999999999996

> <JCHEM_REFRACTIVITY>
240.9096

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.64e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[8,19-bis(4,4-dibromobutyl)-10,21,24,26-tetrahydroxy-13-(C-hydroxycarbonimidoyloxy)-3,14-dimethyltricyclo[18.2.2.2^{9,12}]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       4.486 -15.024   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.546 -13.804   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.140 -14.559   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.547 -14.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.033 -14.455   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.444 -13.661   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.542 -12.483   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.876 -13.253   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.876 -14.793   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.210 -15.563   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.210 -17.103   0.000  0.00  0.00           C+0
HETATM   12 Br   UNK     0      -7.543 -17.873   0.000  0.00  0.00          Br+0
HETATM   13 Br   UNK     0      -4.876 -17.873   0.000  0.00  0.00          Br+0
HETATM   14  C   UNK     0      -4.022 -10.915   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.205  -9.851   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.660 -10.355   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.938  -8.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.460  -7.729   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.304  -8.787   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.581 -10.308   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.380 -11.271   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.614  -6.350   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.839  -5.417   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.259  -6.012   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      -5.455  -7.539   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0      -6.485  -5.079   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.518  -5.177   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.458  -3.957   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.112  -4.421   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.480  -4.209   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.061  -4.526   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.471  -5.320   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.570  -6.498   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.903  -5.728   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.237  -6.498   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.571  -5.728   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.904  -6.498   0.000  0.00  0.00           C+0
HETATM   38 Br   UNK     0      12.238  -5.728   0.000  0.00  0.00          Br+0
HETATM   39 Br   UNK     0      10.904  -8.038   0.000  0.00  0.00          Br+0
HETATM   40  C   UNK     0       6.049  -8.066   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.233  -9.129   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       8.688  -8.625   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.965 -10.671   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.488 -11.252   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.332 -10.194   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.609  -8.673   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       3.407  -7.710   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       4.641 -12.630   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       5.866 -13.563   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       7.287 -12.969   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0       7.482 -11.441   0.000  0.00  0.00           N+0
HETATM   52  O   UNK     0       8.512 -13.902   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   48                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   14                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    7   15   20                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   14   21                                                  
CONECT   21   20                                                            
CONECT   22   18   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   22   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   40                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   33   41   46                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   48                                                  
CONECT   45   44   46                                                       
CONECT   46   45   40   47                                                  
CONECT   47   46                                                            
CONECT   48   44    2   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  108    0
END

View in JSmol

Synonyms

Value	Source
{[8,19-bis(4,4-dibromobutyl)-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

C₃₈H₅₄Br₄N₂O₈

Average Mass

986.4720 Da

Monoisotopic Mass

982.06137 Da

IUPAC Name

{[8,19-bis(4,4-dibromobutyl)-10,21,24,26-tetrahydroxy-13-(C-hydroxycarbonimidoyloxy)-3,14-dimethyltricyclo[18.2.2.2^{9,12}]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid

Traditional Name

{[8,19-bis(4,4-dibromobutyl)-10,21,24,26-tetrahydroxy-13-(C-hydroxycarbonimidoyloxy)-3,14-dimethyltricyclo[18.2.2.2^{9,12}]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid

CAS Registry Number

Not Available

SMILES

CC1CCCCC(CCCC(Br)Br)C2=C(O)C=C(C=C2O)C(OC(O)=N)C(C)CCCCC(CCCC(Br)Br)C2=C(O)C=C(C=C2O)C1OC(O)=N

InChI Identifier

InChI=1S/C38H54Br4N2O8/c1-21-9-3-5-11-23(13-7-15-31(39)40)34-29(47)19-26(20-30(34)48)36(52-38(44)50)22(2)10-4-6-12-24(14-8-16-32(41)42)33-27(45)17-25(18-28(33)46)35(21)51-37(43)49/h17-24,31-32,35-36,45-48H,3-16H2,1-2H3,(H2,43,49)(H2,44,50)

InChI Key

OHWUDMVJYPQYDU-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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
Carbonic acid derivative
Polyol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organobromide
Organohalogen compound
Carbonyl group
Alkyl halide
Alkyl bromide
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	6.68	ALOGPS
logP	5.99	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	-4.6	ChemAxon
pKa (Strongest Basic)	11.03	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	187.54 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	240.91 m³·mol⁻¹	ChemAxon
Polarizability	89.74 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162863649

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {[8,19-bis(4,4-dibromobutyl)-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 (NP0168917)

MOL for NP0168917 ({[8,19-bis(4,4-dibromobutyl)-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)

3D MOL for NP0168917 ({[8,19-bis(4,4-dibromobutyl)-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)

3D SDF for NP0168917 ({[8,19-bis(4,4-dibromobutyl)-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)

3D-SDF for NP0168917 ({[8,19-bis(4,4-dibromobutyl)-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)

PDB for NP0168917 ({[8,19-bis(4,4-dibromobutyl)-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)

3D PDB for NP0168917 ({[8,19-bis(4,4-dibromobutyl)-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)

SMILES for NP0168917 ({[8,19-bis(4,4-dibromobutyl)-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)

INCHI for NP0168917 ({[8,19-bis(4,4-dibromobutyl)-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 for NP0168917 ({[8,19-bis(4,4-dibromobutyl)-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)

3D Structure for NP0168917 ({[8,19-bis(4,4-dibromobutyl)-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)