NP-MRD: Showing NP-Card for (5r,10s)-7,9-dibromo-n-{2-[3,5-dibromo-4-(3-{[(5s,10r)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}-2-oxopropoxy)phenyl]-2-hydroxyethyl}-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide (NP0259031)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-08 00:45:25 UTC

Updated at

2022-09-08 00:45:25 UTC

NP-MRD ID

NP0259031

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(5r,10s)-7,9-dibromo-n-{2-[3,5-dibromo-4-(3-{[(5s,10r)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}-2-oxopropoxy)phenyl]-2-hydroxyethyl}-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide

Description

CHEMBL500450 belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. (5r,10s)-7,9-dibromo-n-{2-[3,5-dibromo-4-(3-{[(5s,10r)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}-2-oxopropoxy)phenyl]-2-hydroxyethyl}-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide is found in Aplysina archeri. Based on a literature review very few articles have been published on CHEMBL500450.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082202452D          

 52 56  0  0  1  0            999 V2000
   -8.8080   -8.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3231   -7.5663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5026   -7.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0177   -6.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3532   -6.2314    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -6.1972   -7.0714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7123   -6.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8616   -7.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3466   -8.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1670   -8.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6520   -9.0737    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3096   -7.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5559   -7.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8415   -7.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1270   -7.5475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8415   -6.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1270   -5.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1270   -5.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8415   -4.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125   -4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980   -3.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980   -2.5975    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691   -3.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598   -3.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598   -2.5975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -3.4225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033   -4.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177   -3.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1040   -2.6020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9109   -2.4305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234   -3.1450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8084   -2.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6288   -2.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1138   -1.8963    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.9644   -3.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7849   -3.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2698   -2.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4795   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8150   -4.7385    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.6590   -3.8986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1741   -4.5661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7714   -3.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836   -4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691   -5.0725    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980   -5.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6422   -8.3680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4491   -8.5395    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  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  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  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 40 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  6  0  0  0
 36 47  1  0  0  0  0
 33 47  1  0  0  0  0
 24 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 20 50  1  0  0  0  0
 13 51  2  0  0  0  0
 51 52  1  0  0  0  0
  8 52  1  6  0  0  0
M  END

     RDKit          3D

 80 84  0  0  0  0  0  0  0  0999 V2000
   13.0203    0.9795   -1.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1892   -0.1487   -1.5389 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9304   -0.1882   -0.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939    0.5299   -1.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3408    1.5615   -3.0669 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.6386    0.5587   -0.9414 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7558    0.0881   -1.9549 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4081   -0.2029    0.2988 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5106   -0.9746    0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7024   -0.9735    0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1505   -1.9869    1.0304 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.1588   -1.0866    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1019   -0.0507    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7760   -0.1716   -0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399    0.7559   -0.3783 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4300   -1.3215   -1.2255 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2099   -1.5969   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9698   -1.7599   -1.1208 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0683   -2.8380   -0.2223 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4076   -0.5909   -0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969    0.3784   -1.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2307    1.4674   -0.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5184    2.8972   -1.5758 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.2622    1.5965    0.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2703    2.6091    1.5416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3915    2.7934    2.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6678    2.5200    1.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7319    1.9811    0.5498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9704    2.9260    2.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0558    2.5236    1.4173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2993    1.1746    1.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5778    0.2300    1.4749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4213    0.8573    0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2514    1.6986   -0.3209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1977    1.0785   -1.0958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3305   -0.2512   -0.5370 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0673   -0.1333    0.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2278   -0.7145    0.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0760   -0.4687    2.6226 Br  0  0  0  0  0  0  0  0  0  0  0  0
  -10.8275   -1.5612   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0731   -2.1870    0.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1942   -1.3168    0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1963   -1.7477   -1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0135   -2.8722   -2.5432 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -8.8920   -1.1846   -1.5100 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9920   -2.3008   -1.5763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8417   -0.5136   -0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102    0.5570    1.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919    0.6745    3.4356 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4753   -0.5196    0.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5440    0.9070    0.8758 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8291    0.6631    1.3157 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5735    1.9205   -1.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2183    1.0541   -0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9793    0.8036   -1.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2756    1.6117   -0.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2701   -0.5981   -2.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3972   -1.5852    1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0200   -1.7638    0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1938   -1.5996   -0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2269   -2.0563   -1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0453   -0.7241   -2.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962   -2.4753   -2.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1130   -2.1068   -1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499   -3.0112    0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    0.3256   -2.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3604    2.1117    3.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4576    3.8625    2.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9048    4.0290    2.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0871    2.4771    3.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7080    3.2556    1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6115    0.4747    1.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1253   -0.5254    0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1463   -1.8865    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2909   -0.7693   -0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8642   -0.7738   -2.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4943   -3.1245   -1.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3522   -0.7215   -1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7117   -1.2631    0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9556   -1.2859    1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8 12  1  0
 12 13  1  0
 13 51  2  0
 51 52  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 36 35  1  6
 36 47  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 24 48  1  0
 48 49  1  0
 48 50  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  3  1  0
  8 52  1  1
 50 20  1  0
 47 33  1  0
 45 36  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  6 56  1  1
  7 57  1  0
 12 59  1  0
 12 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 18 64  1  6
 19 65  1  0
 21 66  1  0
 26 67  1  0
 26 68  1  0
 29 69  1  0
 29 70  1  0
 30 71  1  0
 47 78  1  0
 47 79  1  0
 37 72  1  0
 42 73  1  0
 42 74  1  0
 42 75  1  0
 45 76  1  6
 46 77  1  0
 50 80  1  0
  9 58  1  0
M  END


  Mrv1652309082202452D          

 52 56  0  0  1  0            999 V2000
   -8.8080   -8.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3231   -7.5663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5026   -7.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0177   -6.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3532   -6.2314    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -6.1972   -7.0714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7123   -6.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8616   -7.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3466   -8.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1670   -8.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6520   -9.0737    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3096   -7.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5559   -7.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8415   -7.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1270   -7.5475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8415   -6.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1270   -5.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1270   -5.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8415   -4.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125   -4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980   -3.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980   -2.5975    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691   -3.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598   -3.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598   -2.5975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -3.4225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033   -4.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177   -3.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1040   -2.6020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9109   -2.4305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234   -3.1450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8084   -2.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6288   -2.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1138   -1.8963    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.9644   -3.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7849   -3.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2698   -2.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4795   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8150   -4.7385    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.6590   -3.8986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1741   -4.5661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7714   -3.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836   -4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691   -5.0725    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980   -5.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6422   -8.3680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4491   -8.5395    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  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  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  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 40 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  6  0  0  0
 36 47  1  0  0  0  0
 33 47  1  0  0  0  0
 24 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 20 50  1  0  0  0  0
 13 51  2  0  0  0  0
 51 52  1  0  0  0  0
  8 52  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0259031

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(Br)[C@@H](O)[C@@]2(CC(=NO2)C(=O)NCC(O)C2=CC(Br)=C(OCC(=O)CNC(=O)C3=NO[C@@]4(C3)C=C(Br)C(OC)=C(Br)[C@@H]4O)C(Br)=C2)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C31H28Br6N4O11/c1-48-24-16(34)5-30(26(44)21(24)36)7-18(40-51-30)28(46)38-9-13(42)11-50-23-14(32)3-12(4-15(23)33)20(43)10-39-29(47)19-8-31(52-41-19)6-17(35)25(49-2)22(37)27(31)45/h3-6,20,26-27,43-45H,7-11H2,1-2H3,(H,38,46)(H,39,47)/t20?,26-,27+,30+,31-/m0/s1

> <INCHI_KEY>
SGBKFQBILVXVCY-BCUNMAEHSA-N

> <FORMULA>
C31H28Br6N4O11

> <MOLECULAR_WEIGHT>
1112.006

> <EXACT_MASS>
1105.685486

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
83.51193192767305

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,10S)-7,9-dibromo-N-{2-[3,5-dibromo-4-(3-{[(5S,10R)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}-2-oxopropoxy)phenyl]-2-hydroxyethyl}-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide

> <JCHEM_LOGP>
2.5617490226666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.795180708454522

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.994747359704954

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4185307479751291

> <JCHEM_POLAR_SURFACE_AREA>
206.82999999999996

> <JCHEM_REFRACTIVITY>
209.47109999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(5R,10S)-7,9-dibromo-N-{2-[3,5-dibromo-4-(3-{[(5S,10R)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}-2-oxopropoxy)phenyl]-2-hydroxyethyl}-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0     -16.442 -15.370   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -15.536 -14.124   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -14.005 -14.285   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.100 -13.039   0.000  0.00  0.00           C+0
HETATM    5 Br   UNK     0     -13.726 -11.632   0.000  0.00  0.00          Br+0
HETATM    6  C   UNK     0     -11.568 -13.200   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -10.663 -11.954   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -10.942 -14.607   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -11.847 -15.853   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -13.378 -15.692   0.000  0.00  0.00           C+0
HETATM   11 Br   UNK     0     -14.284 -16.938   0.000  0.00  0.00          Br+0
HETATM   12  C   UNK     0      -9.911 -13.462   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.504 -14.089   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.171 -13.319   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.837 -14.089   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      -7.171 -11.779   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -5.837 -11.009   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.837  -9.469   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -7.171  -8.699   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.503  -8.699   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.503  -7.159   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.170  -6.389   0.000  0.00  0.00           C+0
HETATM   23 Br   UNK     0      -3.170  -4.849   0.000  0.00  0.00          Br+0
HETATM   24  C   UNK     0      -1.836  -7.159   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.502  -6.389   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.831  -7.159   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.165  -6.389   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.165  -4.849   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.499  -7.159   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       4.832  -6.389   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       6.166  -7.159   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.166  -8.699   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.500  -6.389   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       7.661  -4.857   0.000  0.00  0.00           N+0
HETATM   35  O   UNK     0       9.167  -4.537   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.937  -5.871   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.842  -4.625   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.374  -4.786   0.000  0.00  0.00           C+0
HETATM   39 Br   UNK     0      13.279  -3.540   0.000  0.00  0.00          Br+0
HETATM   40  C   UNK     0      13.000  -6.193   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      14.532  -6.354   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      15.437  -5.108   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.095  -7.438   0.000  0.00  0.00           C+0
HETATM   44 Br   UNK     0      12.721  -8.845   0.000  0.00  0.00          Br+0
HETATM   45  C   UNK     0      10.563  -7.277   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       9.658  -8.523   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       8.907  -7.015   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.836  -8.699   0.000  0.00  0.00           C+0
HETATM   49 Br   UNK     0      -0.502  -9.469   0.000  0.00  0.00          Br+0
HETATM   50  C   UNK     0      -3.170  -9.469   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0      -8.665 -15.620   0.000  0.00  0.00           N+0
HETATM   52  O   UNK     0     -10.172 -15.940   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12   52                                             
CONECT    9    8   10                                                       
CONECT   10    9    3   11                                                  
CONECT   11   10                                                            
CONECT   12    8   13                                                       
CONECT   13   12   14   51                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   50                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   48                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   47                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   45   47                                             
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   36   46                                                  
CONECT   46   45                                                            
CONECT   47   36   33                                                       
CONECT   48   24   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   20                                                       
CONECT   51   13   52                                                       
CONECT   52   51    8                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₂₈Br₆N₄O₁₁

Average Mass

1112.0060 Da

Monoisotopic Mass

1105.68549 Da

IUPAC Name

(5R,10S)-7,9-dibromo-N-{2-[3,5-dibromo-4-(3-{[(5S,10R)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}-2-oxopropoxy)phenyl]-2-hydroxyethyl}-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C(Br)[C@@H](O)[C@@]2(CC(=NO2)C(=O)NCC(O)C2=CC(Br)=C(OCC(=O)CNC(=O)C3=NO[C@@]4(C3)C=C(Br)C(OC)=C(Br)[C@@H]4O)C(Br)=C2)C=C1Br

InChI Identifier

InChI=1S/C31H28Br6N4O11/c1-48-24-16(34)5-30(26(44)21(24)36)7-18(40-51-30)28(46)38-9-13(42)11-50-23-14(32)3-12(4-15(23)33)20(43)10-39-29(47)19-8-31(52-41-19)6-17(35)25(49-2)22(37)27(31)45/h3-6,20,26-27,43-45H,7-11H2,1-2H3,(H,38,46)(H,39,47)/t20?,26-,27+,30+,31-/m0/s1

InChI Key

SGBKFQBILVXVCY-BCUNMAEHSA-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
Aplysina archeri	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Alkyl aryl ether
Halobenzene
Bromobenzene
Aryl bromide
Monosaccharide
Aryl halide
Monocyclic benzene moiety
Isoxazoline
Halohydrin
Ketone
Oxime ether
Secondary alcohol
Carboxamide group
Bromohydrin
Secondary carboxylic acid amide
Oxacycle
Azacycle
Bromoalkene
Carboxylic acid derivative
Ether
Haloalkene
Organoheterocyclic compound
Vinyl halide
Vinyl bromide
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Aromatic alcohol
Organic nitrogen compound
Carbonyl group
Organohalogen compound
Organobromide
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.56	ChemAxon
pKa (Strongest Acidic)	10.99	ChemAxon
pKa (Strongest Basic)	-0.42	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	206.83 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	209.47 m³·mol⁻¹	ChemAxon
Polarizability	83.51 Å³	ChemAxon
Number of Rings	5	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

10473493

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23427264

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (5r,10s)-7,9-dibromo-n-{2-[3,5-dibromo-4-(3-{[(5s,10r)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}-2-oxopropoxy)phenyl]-2-hydroxyethyl}-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide (NP0259031)

MOL for NP0259031 ((5r,10s)-7,9-dibromo-n-{2-[3,5-dibromo-4-(3-{[(5s,10r)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}-2-oxopropoxy)phenyl]-2-hydroxyethyl}-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide)

3D MOL for NP0259031 ((5r,10s)-7,9-dibromo-n-{2-[3,5-dibromo-4-(3-{[(5s,10r)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}-2-oxopropoxy)phenyl]-2-hydroxyethyl}-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide)

3D SDF for NP0259031 ((5r,10s)-7,9-dibromo-n-{2-[3,5-dibromo-4-(3-{[(5s,10r)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}-2-oxopropoxy)phenyl]-2-hydroxyethyl}-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide)

3D-SDF for NP0259031 ((5r,10s)-7,9-dibromo-n-{2-[3,5-dibromo-4-(3-{[(5s,10r)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}-2-oxopropoxy)phenyl]-2-hydroxyethyl}-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide)

PDB for NP0259031 ((5r,10s)-7,9-dibromo-n-{2-[3,5-dibromo-4-(3-{[(5s,10r)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}-2-oxopropoxy)phenyl]-2-hydroxyethyl}-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide)

3D PDB for NP0259031 ((5r,10s)-7,9-dibromo-n-{2-[3,5-dibromo-4-(3-{[(5s,10r)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}-2-oxopropoxy)phenyl]-2-hydroxyethyl}-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide)

SMILES for NP0259031 ((5r,10s)-7,9-dibromo-n-{2-[3,5-dibromo-4-(3-{[(5s,10r)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}-2-oxopropoxy)phenyl]-2-hydroxyethyl}-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide)

INCHI for NP0259031 ((5r,10s)-7,9-dibromo-n-{2-[3,5-dibromo-4-(3-{[(5s,10r)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}-2-oxopropoxy)phenyl]-2-hydroxyethyl}-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide)

Structure for NP0259031 ((5r,10s)-7,9-dibromo-n-{2-[3,5-dibromo-4-(3-{[(5s,10r)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}-2-oxopropoxy)phenyl]-2-hydroxyethyl}-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide)

3D Structure for NP0259031 ((5r,10s)-7,9-dibromo-n-{2-[3,5-dibromo-4-(3-{[(5s,10r)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}-2-oxopropoxy)phenyl]-2-hydroxyethyl}-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide)