NP-MRD: Showing NP-Card for (12e,25e,26e,28e)-5,21,33,36-tetrabromo-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,28,30,33,36-pentadecaene-4,11,20,26-tetrol (NP0231997)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-06 13:04:50 UTC

Updated at

2022-09-06 13:04:50 UTC

NP-MRD ID

NP0231997

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(12e,25e,26e,28e)-5,21,33,36-tetrabromo-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,28,30,33,36-pentadecaene-4,11,20,26-tetrol

Description

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062215042D          

 50 54  0  0  0  0            999 V2000
    8.2421    1.4967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5863    0.9961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919    0.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5415    0.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3585   -0.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2419   -0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8662   -1.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6635   -1.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8111   -0.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5843   -0.1101    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.1666    0.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2217   -1.8972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6304   -2.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2569   -3.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6499   -4.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4999   -4.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8998   -3.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7246   -3.3492    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   12.4696   -2.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8807   -1.9446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2977   -4.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8782   -5.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5347   -6.1990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2957   -5.8803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2733   -6.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7698   -6.9547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5322   -6.7138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7249   -6.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8753   -6.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0584   -6.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1749   -5.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5506   -5.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7533   -5.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6057   -6.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8325   -6.6599    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.2502   -6.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1951   -4.8727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7865   -4.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1600   -3.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7669   -2.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170   -2.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5170   -3.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6922   -3.4208    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.9473   -4.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5361   -4.8253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1191   -1.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5386   -1.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1436   -0.4741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8846   -0.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5650    0.7044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 30 36  1  0  0  0  0
 33 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 38 44  1  0  0  0  0
 44 45  1  0  0  0  0
 40 46  1  0  0  0  0
 46 47  1  0  0  0  0
 48 47  1  4  0  0  0
 48 49  2  0  0  0  0
  3 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END

     RDKit          3D

 76 80  0  0  0  0  0  0  0  0999 V2000
    6.2723    4.6095   -1.8831 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9779    4.3049   -1.6003 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4079    3.1671   -1.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2269    2.0472   -2.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1040    0.9852   -1.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    1.3014   -0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832    0.5652    0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4232    1.0324    2.2789 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.3548   -0.5297    1.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5480   -1.2575    2.2076 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4198   -0.8832    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2971   -0.0988   -1.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7011   -1.9967    0.3426 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4651   -2.4909    0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3023   -1.8165    0.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080   -2.3088    0.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0978   -3.5550    1.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744   -4.2491    1.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3510   -3.7346    1.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8168   -4.9830    1.6801 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4450   -4.1356    1.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3518   -4.2677    0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8529   -4.8638   -0.4608 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5719   -5.3631   -0.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7049   -3.7770    0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3629   -3.7758   -0.7351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4285   -3.3376    1.4798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2330   -2.3483    2.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4061   -1.4033    2.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1379   -0.0193    1.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6609    0.9348    2.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5892    2.2847    2.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3123    3.5367    3.9244 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9590    2.6843    1.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9147    4.0969    1.3602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4272    1.7983    0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5230    0.4204    0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8580    2.4860   -0.4542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6971    2.4587   -1.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4867    1.4092   -2.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3455    1.2992   -2.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3744    2.2790   -2.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6046    3.3198   -2.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575    3.4230   -1.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6975    5.0720   -0.1166 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8691    2.2055   -3.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329    1.6147   -3.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3373    2.0313   -1.9016 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819    2.9639   -1.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4349    3.8818   -0.5412 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0971    4.1020   -1.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9817    1.8045   -3.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2658    2.4494   -2.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6907    2.1873   -0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2177   -0.9898    2.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5332   -0.4346   -1.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1425   -0.7946    0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7653   -1.5172    0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2682   -5.2716    2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385   -5.1358    2.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614   -3.5750    2.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2392   -5.9016   -1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3019   -4.1631   -0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2143   -2.8627    3.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3310   -1.6969    2.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7804   -1.4111    3.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3096   -1.8763    1.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1634    0.5875    3.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5256    4.4975    0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1042   -0.2716   -0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1629    0.5255   -2.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272    0.3265   -3.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009    4.2465   -1.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1142    2.5264   -4.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4552    0.7990   -3.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2367    4.8323   -0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 23  1  0
 23 22  2  0
 22 21  1  0
 21 17  1  0
 17 16  2  0
 16 15  1  0
 15 14  2  0
 14 13  1  0
 13 11  1  0
 11 12  1  0
 12  5  2  0
  5  4  1  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
  3 49  1  0
 49 50  1  0
 49 48  2  0
 48 47  1  0
 47 46  2  0
 46 42  1  0
 42 41  2  0
 41 40  1  0
 40 39  2  0
 39 38  1  0
 38 36  1  0
 36 37  2  0
 37 30  1  0
 30 29  1  0
 29 28  1  0
 28 27  1  0
 27 25  2  0
 25 26  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 39 44  1  0
 44 45  1  0
 44 43  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 14 19  1  0
 19 20  1  0
 19 18  2  0
 25 22  1  0
 18 17  1  0
  9 11  2  0
 43 42  1  0
 34 36  1  0
 24 62  1  0
 21 60  1  0
 21 61  1  0
 16 58  1  0
 15 57  1  0
 12 56  1  0
  4 52  1  0
  4 53  1  0
  1 51  1  0
 50 76  1  0
 47 75  1  0
 46 74  1  0
 41 72  1  0
 40 71  1  0
 37 70  1  0
 29 66  1  0
 29 67  1  0
 28 64  1  0
 28 65  1  0
 26 63  1  0
 31 68  1  0
 35 69  1  0
 43 73  1  0
  6 54  1  0
 10 55  1  0
 18 59  1  0
M  END


  Mrv1652309062215042D          

 50 54  0  0  0  0            999 V2000
    8.2421    1.4967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5863    0.9961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919    0.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5415    0.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3585   -0.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2419   -0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8662   -1.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6635   -1.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8111   -0.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5843   -0.1101    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.1666    0.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2217   -1.8972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6304   -2.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2569   -3.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6499   -4.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4999   -4.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8998   -3.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7246   -3.3492    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   12.4696   -2.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8807   -1.9446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2977   -4.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8782   -5.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5347   -6.1990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2957   -5.8803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2733   -6.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7698   -6.9547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5322   -6.7138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7249   -6.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8753   -6.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0584   -6.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1749   -5.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5506   -5.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7533   -5.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6057   -6.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8325   -6.6599    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.2502   -6.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1951   -4.8727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7865   -4.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1600   -3.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7669   -2.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170   -2.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5170   -3.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6922   -3.4208    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.9473   -4.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5361   -4.8253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1191   -1.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5386   -1.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1436   -0.4741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8846   -0.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5650    0.7044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 30 36  1  0  0  0  0
 33 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 38 44  1  0  0  0  0
 44 45  1  0  0  0  0
 40 46  1  0  0  0  0
 46 47  1  0  0  0  0
 48 47  1  4  0  0  0
 48 49  2  0  0  0  0
  3 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0231997

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O\N=C1/CC2=CC=C(OC3=CC(C\C(=N/O)\C(\O)=N/C=C\C4=CC=C(OC5=CC(CCN=C1O)=CC(Br)=C5O)C(Br)=C4)=CC(Br)=C3O)C(Br)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C34H26Br4N4O8/c35-21-9-17-1-3-27(21)49-29-15-19(11-23(37)31(29)43)6-8-40-33(45)25(41-47)13-18-2-4-28(22(36)10-18)50-30-16-20(12-24(38)32(30)44)14-26(42-48)34(46)39-7-5-17/h1-5,7,9-12,15-16,43-44,47-48H,6,8,13-14H2,(H,39,46)(H,40,45)/b7-5-,41-25+,42-26+

> <INCHI_KEY>
ZDBNBLMYAGHTJD-TZZWQQCZSA-N

> <FORMULA>
C34H26Br4N4O8

> <MOLECULAR_WEIGHT>
938.218

> <EXACT_MASS>
933.848416

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
74.21158499743126

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(12E,25E,26E,28E)-5,21,33,36-tetrabromo-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2^{14,17}.1^{3,7}.1^{19,23}]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,28,30,33,36-pentadecaene-4,11,20,26-tetrol

> <JCHEM_LOGP>
8.612767239836405

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.4774661151120365

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.881810842037998

> <JCHEM_PKA_STRONGEST_BASIC>
1.537303007676852

> <JCHEM_POLAR_SURFACE_AREA>
189.28

> <JCHEM_REFRACTIVITY>
201.19469999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(12E,25E,26E,28E)-5,21,33,36-tetrabromo-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2^{14,17}.1^{3,7}.1^{19,23}]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,28,30,33,36-pentadecaene-4,11,20,26-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  O   UNK     0      15.385   2.794   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0      14.161   1.859   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      14.358   0.332   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.944   0.292   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.469  -0.246   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.252  -1.804   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.417  -2.814   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.905  -2.303   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.181  -0.742   0.000  0.00  0.00           C+0
HETATM   10 Br   UNK     0      21.624  -0.206   0.000  0.00  0.00          Br+0
HETATM   11  C   UNK     0      18.978   0.238   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      20.947  -3.542   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      21.710  -4.935   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.013  -6.339   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.746  -7.746   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.333  -7.642   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.080  -6.285   0.000  0.00  0.00           C+0
HETATM   18 Br   UNK     0      25.619  -6.252   0.000  0.00  0.00          Br+0
HETATM   19  C   UNK     0      23.277  -4.965   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      24.044  -3.630   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      21.089  -9.234   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.306 -10.639   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      21.532 -11.572   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0      22.952 -10.976   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      19.177 -11.752   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      20.104 -12.982   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      17.793 -12.532   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      16.286 -12.969   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.701 -12.929   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.176 -12.391   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.393 -10.833   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.228  -9.823   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.739 -10.335   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.464 -11.895   0.000  0.00  0.00           C+0
HETATM   35 Br   UNK     0       9.021 -12.432   0.000  0.00  0.00          Br+0
HETATM   36  C   UNK     0      11.667 -12.875   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.698  -9.096   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       8.935  -7.702   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.632  -6.299   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.898  -4.892   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.312  -4.995   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.565  -6.352   0.000  0.00  0.00           C+0
HETATM   43 Br   UNK     0       5.025  -6.385   0.000  0.00  0.00          Br+0
HETATM   44  C   UNK     0       7.368  -7.672   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.601  -9.007   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       9.556  -3.403   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.339  -1.998   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0      11.468  -0.885   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      12.851  -0.105   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      12.255   1.315   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   49                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    5                                                       
CONECT   12    8   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   13   20                                                  
CONECT   20   19                                                            
CONECT   21   15   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   37                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   30                                                       
CONECT   37   33   38                                                       
CONECT   38   37   39   44                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   46                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   38   45                                                  
CONECT   45   44                                                            
CONECT   46   40   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48    3   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₂₆Br₄N₄O₈

Average Mass

938.2180 Da

Monoisotopic Mass

933.84842 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

O\N=C1/CC2=CC=C(OC3=CC(C\C(=N/O)\C(\O)=N/C=C\C4=CC=C(OC5=CC(CCN=C1O)=CC(Br)=C5O)C(Br)=C4)=CC(Br)=C3O)C(Br)=C2

InChI Identifier

InChI=1S/C34H26Br4N4O8/c35-21-9-17-1-3-27(21)49-29-15-19(11-23(37)31(29)43)6-8-40-33(45)25(41-47)13-18-2-4-28(22(36)10-18)50-30-16-20(12-24(38)32(30)44)14-26(42-48)34(46)39-7-5-17/h1-5,7,9-12,15-16,43-44,47-48H,6,8,13-14H2,(H,39,46)(H,40,45)/b7-5-,41-25+,42-26+

InChI Key

ZDBNBLMYAGHTJD-TZZWQQCZSA-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

Species Name	Source	Reference
Ianthella basta	LOTUS Database	35616633
Ianthella quadrangulata	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (12e,25e,26e,28e)-5,21,33,36-tetrabromo-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,28,30,33,36-pentadecaene-4,11,20,26-tetrol (NP0231997)

MOL for NP0231997 ((12e,25e,26e,28e)-5,21,33,36-tetrabromo-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,28,30,33,36-pentadecaene-4,11,20,26-tetrol)

3D MOL for NP0231997 ((12e,25e,26e,28e)-5,21,33,36-tetrabromo-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,28,30,33,36-pentadecaene-4,11,20,26-tetrol)

3D SDF for NP0231997 ((12e,25e,26e,28e)-5,21,33,36-tetrabromo-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,28,30,33,36-pentadecaene-4,11,20,26-tetrol)

3D-SDF for NP0231997 ((12e,25e,26e,28e)-5,21,33,36-tetrabromo-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,28,30,33,36-pentadecaene-4,11,20,26-tetrol)

PDB for NP0231997 ((12e,25e,26e,28e)-5,21,33,36-tetrabromo-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,28,30,33,36-pentadecaene-4,11,20,26-tetrol)

3D PDB for NP0231997 ((12e,25e,26e,28e)-5,21,33,36-tetrabromo-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,28,30,33,36-pentadecaene-4,11,20,26-tetrol)

SMILES for NP0231997 ((12e,25e,26e,28e)-5,21,33,36-tetrabromo-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,28,30,33,36-pentadecaene-4,11,20,26-tetrol)

INCHI for NP0231997 ((12e,25e,26e,28e)-5,21,33,36-tetrabromo-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,28,30,33,36-pentadecaene-4,11,20,26-tetrol)

Structure for NP0231997 ((12e,25e,26e,28e)-5,21,33,36-tetrabromo-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,28,30,33,36-pentadecaene-4,11,20,26-tetrol)

3D Structure for NP0231997 ((12e,25e,26e,28e)-5,21,33,36-tetrabromo-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,28,30,33,36-pentadecaene-4,11,20,26-tetrol)