NP-MRD: Showing NP-Card for (6z,10z,12z,22z,26z,28z)-8,9,24,25-tetrahydroxy-4,20-bis[(4e)-3-hydroxy-2-methylhex-4-en-2-yl]-3,15,19,31-tetraoxa-33,34-diazatricyclo[28.2.1.1¹⁴,¹⁷]tetratriaconta-1(32),6,10,12,14(34),16,22,26,28,30(33)-decaene-2,18-dione (NP0271159)

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Record Information

Version

2.0

Created at

2022-09-08 17:21:42 UTC

Updated at

2022-09-08 17:21:43 UTC

NP-MRD ID

NP0271159

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(6z,10z,12z,22z,26z,28z)-8,9,24,25-tetrahydroxy-4,20-bis[(4e)-3-hydroxy-2-methylhex-4-en-2-yl]-3,15,19,31-tetraoxa-33,34-diazatricyclo[28.2.1.1¹⁴,¹⁷]tetratriaconta-1(32),6,10,12,14(34),16,22,26,28,30(33)-decaene-2,18-dione

Description

Disorazole-B2 belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Based on a literature review very few articles have been published on Disorazole-B2.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082219212D          

 56 58  0  0  0  0            999 V2000
    0.7457    1.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5586    1.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872    0.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9000    0.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1842    1.6967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4287    0.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7953   -0.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0621    0.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9573   -0.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6425    0.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4082    0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2211    0.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0455    0.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1624    1.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8454    0.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1296    1.1051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5860   -0.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2348   -0.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7634   -1.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1488   -1.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3742   -2.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8645   -3.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3241   -4.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1177   -3.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1487   -2.9833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0284   -5.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7837   -5.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5894   -5.8119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0148   -6.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5434   -7.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9100   -7.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1768   -6.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0721   -7.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7879   -8.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8849   -7.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4135   -8.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2264   -8.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3296   -6.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5639   -7.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7510   -7.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9266   -7.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8097   -8.0973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1266   -7.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8425   -7.8535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3861   -6.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7373   -6.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087   -5.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8233   -4.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5979   -4.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1075   -3.4005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6480   -2.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8544   -2.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8234   -3.7651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9437   -1.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1884   -1.3030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3827   -0.9365    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 29 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 49 53  1  0  0  0  0
 51 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
  9 56  1  0  0  0  0
M  END

     RDKit          3D

110112  0  0  0  0  0  0  0  0999 V2000
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   -8.6295    1.8004    0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4026   -1.4462    1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6275   -1.2134    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5429   -2.7188    0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3234   -3.2742    0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2354   -2.7243   -0.6106 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8546   -3.7914   -1.4642 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4074   -2.0602    1.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5863   -3.0348    2.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6292   -4.0195    2.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222   -2.7788    3.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4414    5.0380   -1.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5956    4.8738   -0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5580    5.1495    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0364    4.3232    1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8646    3.0135    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0900    2.1451    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3184   -1.1766    1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7033   -2.2924    0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8601   -0.8980    1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6356    3.4223    0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2640    5.1745   -2.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5140    2.5767    2.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124    0.1409   -2.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
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  4  6  1  0
  6  7  1  0
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  6  9  1  0
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 13 14  1  0
 13 15  1  0
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 56  9  1  0
 25 21  1  0
 53 49  1  0
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  5 63  1  0
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  9 70  1  6
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 29 84  1  6
 38 98  1  0
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 39100  1  0
 40101  1  0
 41102  1  1
 42103  1  0
 43104  1  1
 44105  1  0
 45106  1  0
 46107  1  0
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 48109  1  0
 52110  1  0
 31 85  1  0
 31 86  1  0
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 32 90  1  0
 33 91  1  1
 34 92  1  0
 35 93  1  0
 36 94  1  0
 37 95  1  0
 37 96  1  0
 37 97  1  0
M  END


  Mrv1652309082219212D          

 56 58  0  0  0  0            999 V2000
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   11.1177   -3.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7837   -5.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0148   -6.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5434   -7.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9100   -7.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1768   -6.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0721   -7.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7879   -8.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8849   -7.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4135   -8.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2264   -8.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3296   -6.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5639   -7.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7510   -7.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9266   -7.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8097   -8.0973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8425   -7.8535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3861   -6.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7373   -6.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087   -5.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8233   -4.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5979   -4.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1075   -3.4005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6480   -2.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8544   -2.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8234   -3.7651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9437   -1.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1884   -1.3030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3827   -0.9365    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 29 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 49 53  1  0  0  0  0
 51 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
  9 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0271159

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C\C(O)C(C)(C)C1C\C=C/C(O)C(O)\C=C/C=C\C2=NC(=CO2)C(=O)OC(C\C=C/C(O)C(O)\C=C/C=C\C2=NC(=CO2)C(=O)O1)C(C)(C)C(O)\C=C\C

> <INCHI_IDENTIFIER>
InChI=1S/C42H54N2O12/c1-7-15-33(49)41(3,4)35-21-13-19-31(47)29(45)17-9-12-24-38-44-28(26-54-38)40(52)56-36(42(5,6)34(50)16-8-2)22-14-20-32(48)30(46)18-10-11-23-37-43-27(25-53-37)39(51)55-35/h7-20,23-26,29-36,45-50H,21-22H2,1-6H3/b15-7+,16-8+,17-9-,18-10-,19-13-,20-14-,23-11-,24-12-

> <INCHI_KEY>
TWOBBXUVAPLOSB-XIIYVMKPSA-N

> <FORMULA>
C42H54N2O12

> <MOLECULAR_WEIGHT>
778.896

> <EXACT_MASS>
778.367675187

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
81.14251676631824

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6Z,10Z,12Z,22Z,26Z,28Z)-8,9,24,25-tetrahydroxy-4,20-bis[(4E)-3-hydroxy-2-methylhex-4-en-2-yl]-3,15,19,31-tetraoxa-33,34-diazatricyclo[28.2.1.1^{14,17}]tetratriaconta-1(32),6,10,12,14(34),16,22,26,28,30(33)-decaene-2,18-dione

> <JCHEM_LOGP>
4.704675259333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.600639501470472

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.10958512239548

> <JCHEM_PKA_STRONGEST_BASIC>
-1.839877959055058

> <JCHEM_POLAR_SURFACE_AREA>
226.03999999999996

> <JCHEM_REFRACTIVITY>
216.21359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(6Z,10Z,12Z,22Z,26Z,28Z)-8,9,24,25-tetrahydroxy-4,20-bis[(4E)-3-hydroxy-2-methylhex-4-en-2-yl]-3,15,19,31-tetraoxa-33,34-diazatricyclo[28.2.1.1^{14,17}]tetratriaconta-1(32),6,10,12,14(34),16,22,26,28,30(33)-decaene-2,18-dione

> <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       1.392   2.377   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.909   2.640   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.896   1.458   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.413   1.721   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.944   3.167   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.400   0.539   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.218  -0.448   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.583   1.526   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.387  -0.643   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.666   0.215   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.095   0.788   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.613   1.051   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.152   0.994   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.370   2.518   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      14.645   0.617   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      15.175   2.063   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      16.027  -0.062   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.238  -1.013   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.225  -2.195   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.944  -3.557   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.365  -5.038   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      18.414  -6.249   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      19.272  -7.528   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.753  -7.108   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      20.811  -5.569   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      18.720  -9.545   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      20.130 -10.165   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      17.900 -10.849   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      16.828 -11.954   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.814 -13.136   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.632 -14.123   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.997 -12.149   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.801 -14.318   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      18.271 -15.764   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      20.318 -14.055   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.305 -15.237   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      22.823 -14.974   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.549 -12.812   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.119 -13.385   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.602 -13.648   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.063 -13.591   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      10.845 -15.115   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       9.570 -13.214   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       9.039 -14.660   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       8.187 -12.535   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.976 -11.584   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.990 -10.402   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.270  -9.040   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.849  -7.559   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0       5.801  -6.348   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0       4.943  -5.069   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.461  -5.489   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       3.404  -7.028   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       5.495  -3.052   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       4.085  -2.432   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       6.314  -1.748   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10   56                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   21                                                       
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   38                                                  
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   29   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   53                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   54                                                  
CONECT   52   51   53                                                       
CONECT   53   52   49                                                       
CONECT   54   51   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54    9                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₅₄N₂O₁₂

Average Mass

778.8960 Da

Monoisotopic Mass

778.36768 Da

IUPAC Name

(6Z,10Z,12Z,22Z,26Z,28Z)-8,9,24,25-tetrahydroxy-4,20-bis[(4E)-3-hydroxy-2-methylhex-4-en-2-yl]-3,15,19,31-tetraoxa-33,34-diazatricyclo[28.2.1.1^{14,17}]tetratriaconta-1(32),6,10,12,14(34),16,22,26,28,30(33)-decaene-2,18-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

C\C=C\C(O)C(C)(C)C1C\C=C/C(O)C(O)\C=C/C=C\C2=NC(=CO2)C(=O)OC(C\C=C/C(O)C(O)\C=C/C=C\C2=NC(=CO2)C(=O)O1)C(C)(C)C(O)\C=C\C

InChI Identifier

InChI=1S/C42H54N2O12/c1-7-15-33(49)41(3,4)35-21-13-19-31(47)29(45)17-9-12-24-38-44-28(26-54-38)40(52)56-36(42(5,6)34(50)16-8-2)22-14-20-32(48)30(46)18-10-11-23-37-43-27(25-53-37)39(51)55-35/h7-20,23-26,29-36,45-50H,21-22H2,1-6H3/b15-7+,16-8+,17-9-,18-10-,19-13-,20-14-,23-11-,24-12-

InChI Key

TWOBBXUVAPLOSB-XIIYVMKPSA-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 dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

Dicarboxylic acid or derivatives
Heteroaromatic compound
Oxazole
Azole
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Alcohol
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	4.7	ChemAxon
pKa (Strongest Acidic)	13.11	ChemAxon
pKa (Strongest Basic)	-1.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	226.04 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	216.21 m³·mol⁻¹	ChemAxon
Polarizability	81.14 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444880

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588072

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (6z,10z,12z,22z,26z,28z)-8,9,24,25-tetrahydroxy-4,20-bis[(4e)-3-hydroxy-2-methylhex-4-en-2-yl]-3,15,19,31-tetraoxa-33,34-diazatricyclo[28.2.1.1¹⁴,¹⁷]tetratriaconta-1(32),6,10,12,14(34),16,22,26,28,30(33)-decaene-2,18-dione (NP0271159)

MOL for NP0271159 ((6z,10z,12z,22z,26z,28z)-8,9,24,25-tetrahydroxy-4,20-bis[(4e)-3-hydroxy-2-methylhex-4-en-2-yl]-3,15,19,31-tetraoxa-33,34-diazatricyclo[28.2.1.1¹⁴,¹⁷]tetratriaconta-1(32),6,10,12,14(34),16,22,26,28,30(33)-decaene-2,18-dione)

3D MOL for NP0271159 ((6z,10z,12z,22z,26z,28z)-8,9,24,25-tetrahydroxy-4,20-bis[(4e)-3-hydroxy-2-methylhex-4-en-2-yl]-3,15,19,31-tetraoxa-33,34-diazatricyclo[28.2.1.1¹⁴,¹⁷]tetratriaconta-1(32),6,10,12,14(34),16,22,26,28,30(33)-decaene-2,18-dione)

3D SDF for NP0271159 ((6z,10z,12z,22z,26z,28z)-8,9,24,25-tetrahydroxy-4,20-bis[(4e)-3-hydroxy-2-methylhex-4-en-2-yl]-3,15,19,31-tetraoxa-33,34-diazatricyclo[28.2.1.1¹⁴,¹⁷]tetratriaconta-1(32),6,10,12,14(34),16,22,26,28,30(33)-decaene-2,18-dione)

3D-SDF for NP0271159 ((6z,10z,12z,22z,26z,28z)-8,9,24,25-tetrahydroxy-4,20-bis[(4e)-3-hydroxy-2-methylhex-4-en-2-yl]-3,15,19,31-tetraoxa-33,34-diazatricyclo[28.2.1.1¹⁴,¹⁷]tetratriaconta-1(32),6,10,12,14(34),16,22,26,28,30(33)-decaene-2,18-dione)

PDB for NP0271159 ((6z,10z,12z,22z,26z,28z)-8,9,24,25-tetrahydroxy-4,20-bis[(4e)-3-hydroxy-2-methylhex-4-en-2-yl]-3,15,19,31-tetraoxa-33,34-diazatricyclo[28.2.1.1¹⁴,¹⁷]tetratriaconta-1(32),6,10,12,14(34),16,22,26,28,30(33)-decaene-2,18-dione)

3D PDB for NP0271159 ((6z,10z,12z,22z,26z,28z)-8,9,24,25-tetrahydroxy-4,20-bis[(4e)-3-hydroxy-2-methylhex-4-en-2-yl]-3,15,19,31-tetraoxa-33,34-diazatricyclo[28.2.1.1¹⁴,¹⁷]tetratriaconta-1(32),6,10,12,14(34),16,22,26,28,30(33)-decaene-2,18-dione)

SMILES for NP0271159 ((6z,10z,12z,22z,26z,28z)-8,9,24,25-tetrahydroxy-4,20-bis[(4e)-3-hydroxy-2-methylhex-4-en-2-yl]-3,15,19,31-tetraoxa-33,34-diazatricyclo[28.2.1.1¹⁴,¹⁷]tetratriaconta-1(32),6,10,12,14(34),16,22,26,28,30(33)-decaene-2,18-dione)

INCHI for NP0271159 ((6z,10z,12z,22z,26z,28z)-8,9,24,25-tetrahydroxy-4,20-bis[(4e)-3-hydroxy-2-methylhex-4-en-2-yl]-3,15,19,31-tetraoxa-33,34-diazatricyclo[28.2.1.1¹⁴,¹⁷]tetratriaconta-1(32),6,10,12,14(34),16,22,26,28,30(33)-decaene-2,18-dione)

Structure for NP0271159 ((6z,10z,12z,22z,26z,28z)-8,9,24,25-tetrahydroxy-4,20-bis[(4e)-3-hydroxy-2-methylhex-4-en-2-yl]-3,15,19,31-tetraoxa-33,34-diazatricyclo[28.2.1.1¹⁴,¹⁷]tetratriaconta-1(32),6,10,12,14(34),16,22,26,28,30(33)-decaene-2,18-dione)

3D Structure for NP0271159 ((6z,10z,12z,22z,26z,28z)-8,9,24,25-tetrahydroxy-4,20-bis[(4e)-3-hydroxy-2-methylhex-4-en-2-yl]-3,15,19,31-tetraoxa-33,34-diazatricyclo[28.2.1.1¹⁴,¹⁷]tetratriaconta-1(32),6,10,12,14(34),16,22,26,28,30(33)-decaene-2,18-dione)