NP-MRD: Showing NP-Card for {[8-butyl-19-(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 (NP0169465)

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Record Information

Version

2.0

Created at

2022-09-03 05:25:26 UTC

Updated at

2022-09-03 05:25:26 UTC

NP-MRD ID

NP0169465

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{[8-butyl-19-(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-Butyl-19-(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-butyl-19-(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


  Mrv1652309032207252D          

 50 52  0  0  0  0            999 V2000
   -1.7022    0.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9878    0.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9878   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2733   -0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4412   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0879    0.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052    1.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2297    2.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128    2.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3971    3.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9960    4.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017    4.4515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7581    4.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533    5.7697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5191    4.6329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0804    3.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0826    2.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770    2.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    1.4341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5389    2.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571    3.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2847    3.8487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8508    3.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0450    1.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7594    2.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4739    1.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1884    2.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9028    1.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6173    2.3187    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.9028    1.0812    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.3983    1.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4809    0.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2564   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7733   -1.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0890   -1.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4901   -2.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2797   -2.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3844   -2.9258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281   -3.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8328   -4.2440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9670   -3.1072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4058   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6354   -2.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9291   -1.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2014   -2.3230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9472   -1.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7091   -0.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7681    0.0916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4035   -1.1827    0.0000 C   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  2  0  0  0  0
 14 16  1  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
 17 24  1  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  2  0  0  0  0
 40 42  1  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
  5 47  1  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
 43 50  1  0  0  0  0
M  END

     RDKit          3D

106108  0  0  0  0  0  0  0  0999 V2000
   -4.3785   -4.9498    1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6305   -4.6515    0.4699 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8308   -5.4935   -0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0215   -6.8414    0.1129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8854   -4.9345   -0.9296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0243   -3.8834   -0.5838 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8588   -2.5944   -0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3800   -2.1591    0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1389   -0.9645    0.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5211   -0.8370    2.2912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3914   -0.1618   -0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8734   -0.5884   -1.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8806   -0.1164   -2.7264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0997   -1.8221   -1.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1627    1.1341   -0.0140 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4277    1.2745   -0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4676    0.2552   -0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1460   -1.1410   -1.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3930   -2.0288   -1.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3032    2.3830   -0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7358    2.8975    0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0211    4.2017    0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4876    4.0445    0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0686    4.7185   -0.3454 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1273    6.2026   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147    4.3815   -0.8585 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2236    5.4981   -0.5385 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4944    6.0412    0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8772    7.3967    0.7435 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4187    5.3794    1.7189 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6123    5.7367    2.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232    3.0415   -0.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4817    2.2750   -1.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0770    0.9548   -1.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3995    0.5171   -2.8220 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2109    0.3894   -0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502    1.1439    0.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7200    0.8607    2.2116 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1814    2.4246    0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8348   -0.9575   -0.0376 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0919   -1.3573   -0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2481   -0.4214   -0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6072   -0.3489    0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7814    0.6096    1.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1361    0.6147    3.0115 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.3142   -0.0708    0.1379 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8878   -2.1388   -0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4491   -3.3940    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3535   -4.2229    0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2851   -4.4778   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1233   -4.2472    0.5235 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4258   -5.4884    1.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5910   -7.3632    0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2358   -3.7833   -1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3575   -2.6232    1.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2449   -1.5201    2.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1221    0.5005   -3.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8290   -1.9230   -2.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4895    1.4219    0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8146    2.3208   -0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1074    1.3429   -1.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3153    0.5927   -1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8360   -1.1585   -2.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2435   -1.4854   -1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2701   -2.9827   -1.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9140    3.1174   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4442    2.1187   -0.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0018    2.1698    1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5108    3.0301    1.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3953    4.9291    1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3051    4.6277   -0.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2191    4.5688    1.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402    2.9501    0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1199    6.4944    0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6446    6.7821   -0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0961    6.5666   -0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4492   -3.8623   -0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3610   -5.5404   -0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0218   -3.3730    1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -5.7326    2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4299   -6.3660    0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3682   -5.4357    1.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0
 18 17  1  0
 17 16  1  0
 16 15  1  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 26 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 40 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 51  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 11 15  1  0
 39 32  1  0
 14  7  1  0
 19 66  1  0
 19 67  1  0
 19 68  1  0
 18 64  1  0
 18 65  1  0
 17 62  1  0
 17 63  1  0
 16 60  1  0
 16 61  1  0
 15 59  1  1
 20 69  1  0
 20 70  1  0
 21 71  1  0
 21 72  1  0
 22 73  1  0
 22 74  1  0
 23 75  1  0
 23 76  1  0
 24 77  1  6
 25 78  1  0
 25 79  1  0
 25 80  1  0
 26 81  1  6
 29 82  1  0
 30 31  1  0
 33 83  1  0
 35 84  1  0
 40 87  1  1
 41 88  1  0
 41 89  1  0
 42 90  1  0
 42 91  1  0
 43 92  1  0
 43 93  1  0
 44 94  1  0
 47 95  1  0
 47 96  1  0
 48 97  1  0
 48 98  1  0
 49 99  1  0
 49100  1  0
 50101  1  0
 50102  1  0
 51103  1  1
 52104  1  0
 52105  1  0
 52106  1  0
  6 54  1  6
  4 53  1  0
  2  1  1  0
  8 55  1  0
 10 56  1  0
 13 57  1  0
 14 58  1  0
 38 85  1  0
 39 86  1  0
M  END


  Mrv1652309032207252D          

 50 52  0  0  0  0            999 V2000
   -1.7022    0.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9878    0.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9878   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2733   -0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4412   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0879    0.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052    1.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2297    2.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128    2.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3971    3.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9960    4.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017    4.4515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7581    4.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533    5.7697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5191    4.6329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0804    3.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0826    2.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770    2.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    1.4341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5389    2.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571    3.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2847    3.8487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8508    3.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0450    1.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7594    2.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4739    1.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1884    2.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9028    1.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6173    2.3187    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.9028    1.0812    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.3983    1.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4809    0.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2564   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7733   -1.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0890   -1.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4901   -2.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2797   -2.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3844   -2.9258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281   -3.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8328   -4.2440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9670   -3.1072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4058   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6354   -2.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9291   -1.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2014   -2.3230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9472   -1.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7091   -0.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7681    0.0916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4035   -1.1827    0.0000 C   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  2  0  0  0  0
 14 16  1  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
 17 24  1  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  2  0  0  0  0
 40 42  1  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
  5 47  1  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
 43 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0169465

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC1CCCCC(C)C(OC(O)=N)C2=CC(O)=C(C(CCCC(Br)Br)CCCCC(C)C(OC(O)=N)C3=CC(O)=C1C(O)=C3)C(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C38H56Br2N2O8/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)

> <INCHI_KEY>
FVWPSKYVDXFOTC-UHFFFAOYSA-N

> <FORMULA>
C38H56Br2N2O8

> <MOLECULAR_WEIGHT>
828.68

> <EXACT_MASS>
826.240343

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
81.72289232670684

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[8-butyl-19-(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>
6.31

> <JCHEM_LOGP>
5.998690786811539

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
-4.029893665254506

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.632156952784585

> <JCHEM_PKA_STRONGEST_BASIC>
10.680304282931626

> <JCHEM_POLAR_SURFACE_AREA>
187.54

> <JCHEM_REFRACTIVITY>
225.13219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.45e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[8-butyl-19-(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      -3.178   1.600   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.844   0.830   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.844  -0.710   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.510  -1.480   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.824  -0.710   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.164   0.753   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.010   2.342   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.429   3.893   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.331   5.229   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.608   6.223   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.859   7.569   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.119   6.782   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.923   8.309   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.148   9.242   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       4.953  10.770   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0       6.569   8.648   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.750   6.619   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.754   5.056   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.050   4.213   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.940   2.677   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.473   4.871   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.507   6.459   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.865   7.184   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.188   7.300   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.417   3.558   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.751   4.328   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.085   3.558   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.418   4.328   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.752   3.558   0.000  0.00  0.00           C+0
HETATM   30 Br   UNK     0      16.086   4.328   0.000  0.00  0.00          Br+0
HETATM   31 Br   UNK     0      14.752   2.018   0.000  0.00  0.00          Br+0
HETATM   32  C   UNK     0      10.077   2.095   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.231   0.506   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.812  -1.045   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.910  -2.381   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.633  -3.375   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.382  -4.721   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.122  -3.934   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.318  -5.461   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.092  -6.395   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       5.288  -7.922   0.000  0.00  0.00           N+0
HETATM   42  O   UNK     0       3.672  -5.800   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.491  -3.771   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.053  -4.452   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.734  -3.611   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.376  -4.336   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       1.768  -2.023   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.190  -1.365   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       3.300   0.171   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       4.487  -2.208   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   47                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   12   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   25                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   17                                                       
CONECT   25   21   26   32                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   25   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   38   44   50                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45    5   48                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   43                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  104    0
END

View in JSmol

Synonyms

Value	Source
{[8-butyl-19-(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

C₃₈H₅₆Br₂N₂O₈

Average Mass

828.6800 Da

Monoisotopic Mass

826.24034 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCC1CCCCC(C)C(OC(O)=N)C2=CC(O)=C(C(CCCC(Br)Br)CCCCC(C)C(OC(O)=N)C3=CC(O)=C1C(O)=C3)C(O)=C2

InChI Identifier

InChI=1S/C38H56Br2N2O8/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)

InChI Key

FVWPSKYVDXFOTC-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	6.31	ALOGPS
logS	-5.9	ALOGPS

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

162815468

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {[8-butyl-19-(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 (NP0169465)

MOL for NP0169465 ({[8-butyl-19-(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 NP0169465 ({[8-butyl-19-(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 NP0169465 ({[8-butyl-19-(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 NP0169465 ({[8-butyl-19-(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 NP0169465 ({[8-butyl-19-(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 NP0169465 ({[8-butyl-19-(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 NP0169465 ({[8-butyl-19-(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 NP0169465 ({[8-butyl-19-(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 NP0169465 ({[8-butyl-19-(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 NP0169465 ({[8-butyl-19-(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)