NP-MRD: Showing NP-Card for 19-[(1′ S,4′ R)-4′-hydroxy-1′-methoxy-2′-oxopentyl]geldanamycin (NP0011759)

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Record Information

Version

2.0

Created at

2021-01-05 21:20:59 UTC

Updated at

2021-01-05 21:21:00 UTC

NP-MRD ID

NP0011759

Secondary Accession Numbers

None

Natural Product Identification

Common Name

19-[(1′ S,4′ R)-4′-hydroxy-1′-methoxy-2′-oxopentyl]geldanamycin

Description

Not Available

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652306212102493D          

 99100  0  0  0  0            999 V2000
    0.9162    0.8384   -3.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7406    2.1889   -3.3161 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7679    2.2943   -1.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2994    2.7638   -1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5378    3.2876   -1.9620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8833    2.5869   -1.6550 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9840    3.3241   -2.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8399    1.0759   -1.9836 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2026    0.3516   -1.8849 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7449    0.6097   -0.5838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1690    0.6324   -0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0444   -1.1719   -2.1681 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3052   -1.6915   -2.6204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5029   -2.0010   -0.9692 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5767   -2.4789    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7710   -3.2379   -1.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4829   -3.5740   -1.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9510   -4.8904   -1.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5032   -2.7056   -0.4408 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8435   -3.0161   -0.8708 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -1.9682   -0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9165   -2.3942   -1.3338 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4063   -0.7917   -0.8223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6683   -2.9056    1.1015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3462   -4.2639    1.4573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0646   -4.7158    2.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2540   -2.0151    1.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0275   -0.7910    2.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862   -0.0050    2.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3165    1.2823    2.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6446    1.9711    2.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1496    2.0654    3.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0623    2.3226    4.3892 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8928    2.3143    2.3323 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9349    2.3546    0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558    2.0348    0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3931    1.5836    0.8351 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3410    1.3690    2.2534 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7990    0.0755    2.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4368    2.6940    0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1210    3.8795    0.4386 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9046    2.3067    0.6265 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2619    1.3262   -0.4861 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7182    1.4669   -0.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0456   -0.0108   -0.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0515    2.0316   -1.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0865    1.7997   -1.8388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2397    2.9224    0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1108    3.5682    0.7811 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021    0.7974   -4.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    0.4976   -3.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2137    0.1690   -3.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3946    3.2824   -3.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6304    4.3519   -1.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1054    2.7009   -0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8876    3.1567   -3.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9813    3.0019   -2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9331    4.4036   -2.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4389    0.9357   -2.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1311    0.6050   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8692    0.7721   -2.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5476    1.4316   -1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5860   -0.3279   -0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4952    0.8325    0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3652   -1.2708   -3.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1615   -2.6170   -2.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8063   -1.3740   -0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3500   -3.0807   -0.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0645   -1.6422    0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1324   -3.1001    0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3874   -3.9350   -2.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1798   -4.7232   -2.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5210   -5.4799   -0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347   -5.5009   -2.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7221   -1.6593   -0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0933   -3.3793   -1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6596   -1.7201   -1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7122   -2.7065    1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7470   -5.7384    2.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1394   -4.7240    2.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8511   -4.0897    3.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437   -2.4399    2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8513   -0.3389    2.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796   -0.5162    1.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2034    1.6285    3.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5376    3.0570    2.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2398    1.7625    1.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7828    2.4034    2.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6919    0.6664    0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2416   -0.7038    2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8683   -0.0250    2.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368   -0.0454    3.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316    1.9057    1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4734    3.2371    0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6233    1.4731   -1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3961    1.3071   -0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9133    2.4578   -1.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9686    0.7118   -1.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8308   -0.2831    0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
  6  5  1  0  0  0  0
 29 30  2  0  0  0  0
 17 18  1  0  0  0  0
 30 32  1  0  0  0  0
  5  4  1  0  0  0  0
 30 31  1  0  0  0  0
  4  3  2  0  0  0  0
 40 42  1  0  0  0  0
 24 25  1  0  0  0  0
 42 43  1  0  0  0  0
 14 16  1  0  0  0  0
 43 44  1  0  0  0  0
 12 13  1  0  0  0  0
 46 47  2  0  0  0  0
  4 48  1  0  0  0  0
  3  2  1  0  0  0  0
  3 46  1  0  0  0  0
  2  1  1  0  0  0  0
 46 36  1  0  0  0  0
  6  7  1  0  0  0  0
 35 48  1  0  0  0  0
  9 10  1  0  0  0  0
 35 36  2  0  0  0  0
 10 11  1  0  0  0  0
 17 16  2  0  0  0  0
 14 15  1  0  0  0  0
 19 17  1  0  0  0  0
 19 20  1  0  0  0  0
 12  9  1  0  0  0  0
 43 45  1  0  0  0  0
 14 12  1  0  0  0  0
 20 21  1  0  0  0  0
  9  8  1  0  0  0  0
 21 22  1  0  0  0  0
 35 34  1  0  0  0  0
 21 23  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 40  1  0  0  0  0
 38 39  1  0  0  0  0
 32 34  1  0  0  0  0
 32 33  2  0  0  0  0
 24 19  1  0  0  0  0
 40 41  2  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
  8  6  1  0  0  0  0
 48 49  2  0  0  0  0
 24 78  1  1  0  0  0
 19 75  1  1  0  0  0
 18 72  1  0  0  0  0
 18 73  1  0  0  0  0
 18 74  1  0  0  0  0
 14 67  1  1  0  0  0
 12 65  1  6  0  0  0
 13 66  1  0  0  0  0
 16 71  1  0  0  0  0
  9 61  1  6  0  0  0
  8 59  1  0  0  0  0
  8 60  1  0  0  0  0
  6 55  1  1  0  0  0
  5 53  1  0  0  0  0
  5 54  1  0  0  0  0
 37 89  1  6  0  0  0
 34 88  1  0  0  0  0
 27 82  1  0  0  0  0
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  1 50  1  0  0  0  0
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  1 52  1  0  0  0  0
  7 56  1  0  0  0  0
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 39 92  1  0  0  0  0
 26 79  1  0  0  0  0
 26 80  1  0  0  0  0
 26 81  1  0  0  0  0
M  END

NP0011759
     RDKit          3D

 99100  0  0  0  0  0  0  0  0999 V2000
    2.5681    4.9598    0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8901    3.9043    1.1719 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8947    2.6780    0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7755    2.1794   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3757    3.0891    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063    3.7252   -0.9268 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3079    3.8671   -2.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4671    3.1131   -1.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4870    3.1907   -0.2182 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0558    3.8193    0.9428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6877    5.0084    1.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2542    1.9746    0.1321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4704    2.3605    0.7452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5770    1.0666    1.1549 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5864    1.8544    2.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2927   -0.1721    1.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7368   -1.3301    1.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9606   -2.5256    2.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8949   -1.5502   -0.0369 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7509   -2.1570   -1.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9808   -1.6714   -2.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8499   -2.3682   -3.1447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4391   -0.6291   -2.6330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6885   -2.4683    0.2046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3260   -2.8860   -1.0723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6130   -4.2314   -1.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5785   -1.7347    0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6010   -2.1578    1.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120   -3.2871    0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -3.4002   -0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6960   -4.8690   -1.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9235   -2.3253   -1.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917   -2.6899   -2.8418 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749   -1.0544   -1.5469 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578    0.2103   -0.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2519    0.7413   -0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6252    0.1853   -0.3648 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1150    0.3985   -1.6711 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2124    1.2516   -1.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465   -1.2377   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3168   -2.0606   -0.8697 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4767   -1.7933    1.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9905   -3.1724    1.4825 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5870   -3.6790    2.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779   -4.0206    0.5160 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1790    2.0336    0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1977    2.5331    0.9848 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212102493D          

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 18 72  1  0  0  0  0
 18 73  1  0  0  0  0
 18 74  1  0  0  0  0
 14 67  1  1  0  0  0
 12 65  1  6  0  0  0
 13 66  1  0  0  0  0
 16 71  1  0  0  0  0
  9 61  1  6  0  0  0
  8 59  1  0  0  0  0
  8 60  1  0  0  0  0
  6 55  1  1  0  0  0
  5 53  1  0  0  0  0
  5 54  1  0  0  0  0
 37 89  1  6  0  0  0
 34 88  1  0  0  0  0
 27 82  1  0  0  0  0
 28 83  1  0  0  0  0
 29 84  1  0  0  0  0
 31 85  1  0  0  0  0
 31 86  1  0  0  0  0
 31 87  1  0  0  0  0
 42 93  1  0  0  0  0
 42 94  1  0  0  0  0
 43 95  1  6  0  0  0
 44 96  1  0  0  0  0
 44 97  1  0  0  0  0
 44 98  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  7 56  1  0  0  0  0
  7 57  1  0  0  0  0
  7 58  1  0  0  0  0
 11 62  1  0  0  0  0
 11 63  1  0  0  0  0
 11 64  1  0  0  0  0
 15 68  1  0  0  0  0
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 45 99  1  0  0  0  0
 22 76  1  0  0  0  0
 22 77  1  0  0  0  0
 39 90  1  0  0  0  0
 39 91  1  0  0  0  0
 39 92  1  0  0  0  0
 26 79  1  0  0  0  0
 26 80  1  0  0  0  0
 26 81  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011759

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)[C@@]([H])(OC([H])([H])[H])C1=C2N([H])C(=O)\C(=C(\[H])/C(/[H])=C([H])\[C@]([H])(OC([H])([H])[H])[C@@]([H])(OC(=O)N([H])[H])\C(=C([H])/[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C(C2=O)=C(OC([H])([H])[H])C1=O)C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H50N2O12/c1-17-13-22-29(41)27(26(30(42)32(22)47-8)33(48-9)23(39)16-21(5)38)37-34(43)18(2)11-10-12-24(45-6)31(49-35(36)44)20(4)15-19(3)28(40)25(14-17)46-7/h10-12,15,17,19,21,24-25,28,31,33,38,40H,13-14,16H2,1-9H3,(H2,36,44)(H,37,43)/b12-10-,18-11-,20-15-/t17-,19+,21-,24+,25+,28-,31+,33-/m1/s1

> <INCHI_KEY>
NFXTZLQCVNTSMH-CQTDGIRFSA-N

> <FORMULA>
C35H50N2O12

> <MOLECULAR_WEIGHT>
690.787

> <EXACT_MASS>
690.336375058

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
71.08002913547196

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4Z,6Z,8S,9S,10Z,12S,13R,14S,16R)-13-hydroxy-21-[(1S,4R)-4-hydroxy-1-methoxy-2-oxopentyl]-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
1.7650053446666663

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.889111430264084

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.703841198364723

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5859747305514595

> <JCHEM_POLAR_SURFACE_AREA>
210.00999999999996

> <JCHEM_REFRACTIVITY>
183.76370000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4Z,6Z,8S,9S,10Z,12S,13R,14S,16R)-13-hydroxy-21-[(1S,4R)-4-hydroxy-1-methoxy-2-oxopentyl]-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

NP0011759
     RDKit          3D

 99100  0  0  0  0  0  0  0  0999 V2000
    2.5681    4.9598    0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8901    3.9043    1.1719 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8947    2.6780    0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7755    2.1794   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3757    3.0891    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063    3.7252   -0.9268 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3079    3.8671   -2.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4671    3.1131   -1.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4870    3.1907   -0.2182 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0558    3.8193    0.9428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6877    5.0084    1.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2542    1.9746    0.1321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4704    2.3605    0.7452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5770    1.0666    1.1549 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5864    1.8544    2.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2927   -0.1721    1.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7368   -1.3301    1.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9606   -2.5256    2.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8949   -1.5502   -0.0369 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7509   -2.1570   -1.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9808   -1.6714   -2.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8499   -2.3682   -3.1447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4391   -0.6291   -2.6330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6885   -2.4683    0.2046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3260   -2.8860   -1.0723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6130   -4.2314   -1.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5785   -1.7347    0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6010   -2.1578    1.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120   -3.2871    0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -3.4002   -0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6960   -4.8690   -1.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9235   -2.3253   -1.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917   -2.6899   -2.8418 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749   -1.0544   -1.5469 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578    0.2103   -0.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2519    0.7413   -0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6252    0.1853   -0.3648 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1150    0.3985   -1.6711 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2124    1.2516   -1.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465   -1.2377   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3168   -2.0606   -0.8697 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4767   -1.7933    1.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9905   -3.1724    1.4825 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5870   -3.6790    2.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779   -4.0206    0.5160 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1790    2.0336    0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1977    2.5331    0.9848 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8755    0.9172   -0.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2212    0.4193   -1.4287 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0705    5.1369   -0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4671    5.8977    1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281    4.7444    0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0942    2.6955    0.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166    3.9971    0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3688    3.0285   -2.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2131    4.8665   -2.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0432    3.8787   -3.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7887    3.7198   -2.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2469    2.1475   -1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2952    3.9139   -0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3035    5.4537    2.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7901    4.9066    1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4762    5.7411    0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5155    1.3522   -0.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2286    2.3056    0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7589    1.1367    3.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6577    2.3557    2.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3043   -0.1582    1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7832   -2.3147    2.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2604   -3.4059    1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0447   -2.6671    2.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238   -0.6611   -0.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5874   -3.2292   -3.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8145   -1.9780   -3.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0356   -3.3750    0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1192   -4.9202   -0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1575   -4.4727   -2.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6731   -4.4528   -1.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7390   -0.6427    1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1394   -1.6174    2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328   -4.1823    1.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2701   -4.8961   -2.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1636   -5.5479   -0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3952   -0.9322   -2.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2987    0.7988    0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9634    2.2532   -1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5188    1.4207   -2.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
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  9 12  1  0
 12 13  1  0
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 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  2  0
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 29 30  2  0
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 30 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  2  0
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 37 38  1  0
 38 39  1  0
 37 40  1  0
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 43 45  1  0
 36 46  1  0
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 35 48  1  0
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 46  3  1  0
 48  4  1  0
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  1 51  1  0
  1 52  1  0
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  5 54  1  0
  6 55  1  1
  7 56  1  0
  7 57  1  0
  7 58  1  0
  8 59  1  0
  8 60  1  0
  9 61  1  6
 11 62  1  0
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 11 64  1  0
 12 65  1  6
 13 66  1  0
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 15 70  1  0
 16 71  1  0
 18 72  1  0
 18 73  1  0
 18 74  1  0
 19 75  1  6
 22 76  1  0
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 24 78  1  1
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 26 80  1  0
 26 81  1  0
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 29 84  1  0
 31 85  1  0
 31 86  1  0
 31 87  1  0
 34 88  1  0
 37 89  1  1
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 39 91  1  0
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 42 93  1  0
 42 94  1  0
 43 95  1  1
 44 96  1  0
 44 97  1  0
 44 98  1  0
 45 99  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       0.916   0.838  -3.741  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.741   2.189  -3.316  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.768   2.294  -1.930  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.299   2.764  -1.269  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.538   3.288  -1.962  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.883   2.587  -1.655  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.984   3.324  -2.432  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.840   1.076  -1.984  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.203   0.352  -1.885  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.745   0.610  -0.584  0.00  0.00           O+0
HETATM   11  C   UNK     0      -6.169   0.632  -0.572  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.044  -1.172  -2.168  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.305  -1.692  -2.620  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.503  -2.001  -0.969  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.577  -2.479   0.018  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.771  -3.238  -1.471  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.483  -3.574  -1.238  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.951  -4.890  -1.751  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.503  -2.706  -0.441  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.844  -3.016  -0.871  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.682  -1.968  -0.991  0.00  0.00           C+0
HETATM   22  N   UNK     0       2.917  -2.394  -1.334  0.00  0.00           N+0
HETATM   23  O   UNK     0       1.406  -0.792  -0.822  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.668  -2.906   1.101  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.346  -4.264   1.457  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.065  -4.716   2.599  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.254  -2.015   1.892  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.028  -0.791   2.392  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.186  -0.005   2.299  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.317   1.282   2.685  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.645   1.971   2.749  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.150   2.065   3.190  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.062   2.323   4.389  0.00  0.00           O+0
HETATM   34  N   UNK     0       0.893   2.314   2.332  0.00  0.00           N+0
HETATM   35  C   UNK     0       0.935   2.355   0.950  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.056   2.035   0.277  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.393   1.584   0.835  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.341   1.369   2.253  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.799   0.076   2.629  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.437   2.694   0.591  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.121   3.880   0.439  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.905   2.307   0.627  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.262   1.326  -0.486  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.718   1.467  -0.916  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.046  -0.011  -0.022  0.00  0.00           O+0
HETATM   46  C   UNK     0       2.051   2.032  -1.215  0.00  0.00           C+0
HETATM   47  O   UNK     0       3.087   1.800  -1.839  0.00  0.00           O+0
HETATM   48  C   UNK     0      -0.240   2.922   0.205  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.111   3.568   0.781  0.00  0.00           O+0
HETATM   50  H   UNK     0       0.702   0.797  -4.814  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.945   0.498  -3.595  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.214   0.169  -3.233  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.395   3.282  -3.050  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.630   4.352  -1.702  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.105   2.701  -0.587  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.888   3.157  -3.510  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.981   3.002  -2.122  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.933   4.404  -2.251  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.439   0.936  -2.995  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.131   0.605  -1.292  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.869   0.772  -2.649  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.548   1.432  -1.215  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.586  -0.328  -0.884  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.495   0.833   0.452  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.365  -1.271  -3.025  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.162  -2.617  -2.881  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.806  -1.374  -0.408  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.350  -3.081  -0.472  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.064  -1.642   0.521  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.132  -3.100   0.804  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.387  -3.935  -2.039  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.180  -4.723  -2.510  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.521  -5.480  -0.936  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.735  -5.501  -2.213  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.722  -1.659  -0.687  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.093  -3.379  -1.456  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.660  -1.720  -1.459  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.712  -2.707   1.370  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.747  -5.738   2.820  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.139  -4.724   2.393  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.851  -4.090   3.470  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.244  -2.440   2.059  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.851  -0.339   2.942  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.080  -0.516   1.948  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.203   1.629   3.626  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.538   3.057   2.833  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.240   1.763   1.854  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.783   2.403   2.818  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.692   0.666   0.318  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.242  -0.704   2.102  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.868  -0.025   2.428  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.637  -0.045   3.703  0.00  0.00           H+0
HETATM   93  H   UNK     0       6.132   1.906   1.620  0.00  0.00           H+0
HETATM   94  H   UNK     0       6.473   3.237   0.506  0.00  0.00           H+0
HETATM   95  H   UNK     0       5.623   1.473  -1.362  0.00  0.00           H+0
HETATM   96  H   UNK     0       8.396   1.307  -0.070  0.00  0.00           H+0
HETATM   97  H   UNK     0       7.913   2.458  -1.337  0.00  0.00           H+0
HETATM   98  H   UNK     0       7.969   0.712  -1.669  0.00  0.00           H+0
HETATM   99  H   UNK     0       6.831  -0.283   0.487  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    3    1                                                       
CONECT    3    4    2   46                                                  
CONECT    4    5    3   48                                                  
CONECT    5    6    4   53   54                                             
CONECT    6    5    7    8   55                                             
CONECT    7    6   56   57   58                                             
CONECT    8    9    6   59   60                                             
CONECT    9   10   12    8   61                                             
CONECT   10    9   11                                                       
CONECT   11   10   62   63   64                                             
CONECT   12   13    9   14   65                                             
CONECT   13   12   66                                                       
CONECT   14   16   15   12   67                                             
CONECT   15   14   68   69   70                                             
CONECT   16   14   17   71                                                  
CONECT   17   18   16   19                                                  
CONECT   18   17   72   73   74                                             
CONECT   19   17   20   24   75                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21   76   77                                                  
CONECT   23   21                                                            
CONECT   24   25   19   27   78                                             
CONECT   25   24   26                                                       
CONECT   26   25   79   80   81                                             
CONECT   27   28   24   82                                                  
CONECT   28   27   29   83                                                  
CONECT   29   28   30   84                                                  
CONECT   30   29   32   31                                                  
CONECT   31   30   85   86   87                                             
CONECT   32   30   34   33                                                  
CONECT   33   32                                                            
CONECT   34   35   32   88                                                  
CONECT   35   48   36   34                                                  
CONECT   36   46   35   37                                                  
CONECT   37   36   38   40   89                                             
CONECT   38   37   39                                                       
CONECT   39   38   90   91   92                                             
CONECT   40   42   37   41                                                  
CONECT   41   40                                                            
CONECT   42   40   43   93   94                                             
CONECT   43   42   44   45   95                                             
CONECT   44   43   96   97   98                                             
CONECT   45   43   99                                                       
CONECT   46   47    3   36                                                  
CONECT   47   46                                                            
CONECT   48    4   35   49                                                  
CONECT   49   48                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    5                                                            
CONECT   54    5                                                            
CONECT   55    6                                                            
CONECT   56    7                                                            
CONECT   57    7                                                            
CONECT   58    7                                                            
CONECT   59    8                                                            
CONECT   60    8                                                            
CONECT   61    9                                                            
CONECT   62   11                                                            
CONECT   63   11                                                            
CONECT   64   11                                                            
CONECT   65   12                                                            
CONECT   66   13                                                            
CONECT   67   14                                                            
CONECT   68   15                                                            
CONECT   69   15                                                            
CONECT   70   15                                                            
CONECT   71   16                                                            
CONECT   72   18                                                            
CONECT   73   18                                                            
CONECT   74   18                                                            
CONECT   75   19                                                            
CONECT   76   22                                                            
CONECT   77   22                                                            
CONECT   78   24                                                            
CONECT   79   26                                                            
CONECT   80   26                                                            
CONECT   81   26                                                            
CONECT   82   27                                                            
CONECT   83   28                                                            
CONECT   84   29                                                            
CONECT   85   31                                                            
CONECT   86   31                                                            
CONECT   87   31                                                            
CONECT   88   34                                                            
CONECT   89   37                                                            
CONECT   90   39                                                            
CONECT   91   39                                                            
CONECT   92   39                                                            
CONECT   93   42                                                            
CONECT   94   42                                                            
CONECT   95   43                                                            
CONECT   96   44                                                            
CONECT   97   44                                                            
CONECT   98   44                                                            
CONECT   99   45                                                            
MASTER        0    0    0    0    0    0    0    0   99    0  200    0
END

COMPND    NP0011759
HETATM    1  C1  UNL     1       2.568   4.960   0.471  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.890   3.904   1.172  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.895   2.678   0.463  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.776   2.179  -0.121  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.376   3.089   0.182  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.106   3.725  -0.927  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.308   3.867  -2.203  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.467   3.113  -1.268  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.487   3.191  -0.218  1.00  0.00           C  
HETATM   10  O2  UNL     1      -3.056   3.819   0.943  1.00  0.00           O  
HETATM   11  C9  UNL     1      -3.688   5.008   1.225  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.254   1.975   0.132  1.00  0.00           C  
HETATM   13  O3  UNL     1      -5.470   2.361   0.745  1.00  0.00           O  
HETATM   14  C11 UNL     1      -3.577   1.067   1.155  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.586   1.854   2.443  1.00  0.00           C  
HETATM   16  C13 UNL     1      -4.293  -0.172   1.396  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.737  -1.330   1.128  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.961  -2.526   2.039  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.895  -1.550  -0.037  1.00  0.00           C  
HETATM   20  O4  UNL     1      -3.751  -2.157  -1.025  1.00  0.00           O  
HETATM   21  C17 UNL     1      -3.981  -1.671  -2.266  1.00  0.00           C  
HETATM   22  N1  UNL     1      -4.850  -2.368  -3.145  1.00  0.00           N  
HETATM   23  O5  UNL     1      -3.439  -0.629  -2.633  1.00  0.00           O  
HETATM   24  C18 UNL     1      -1.688  -2.468   0.205  1.00  0.00           C  
HETATM   25  O6  UNL     1      -1.326  -2.886  -1.072  1.00  0.00           O  
HETATM   26  C19 UNL     1      -1.613  -4.231  -1.282  1.00  0.00           C  
HETATM   27  C20 UNL     1      -0.579  -1.735   0.801  1.00  0.00           C  
HETATM   28  C21 UNL     1       0.601  -2.158   1.162  1.00  0.00           C  
HETATM   29  C22 UNL     1       1.212  -3.287   0.544  1.00  0.00           C  
HETATM   30  C23 UNL     1       1.598  -3.400  -0.709  1.00  0.00           C  
HETATM   31  C24 UNL     1       1.696  -4.869  -1.171  1.00  0.00           C  
HETATM   32  C25 UNL     1       1.924  -2.325  -1.622  1.00  0.00           C  
HETATM   33  O7  UNL     1       1.592  -2.690  -2.842  1.00  0.00           O  
HETATM   34  N2  UNL     1       2.475  -1.054  -1.547  1.00  0.00           N  
HETATM   35  C26 UNL     1       2.158   0.210  -0.901  1.00  0.00           C  
HETATM   36  C27 UNL     1       3.252   0.741  -0.304  1.00  0.00           C  
HETATM   37  C28 UNL     1       4.625   0.185  -0.365  1.00  0.00           C  
HETATM   38  O8  UNL     1       5.115   0.398  -1.671  1.00  0.00           O  
HETATM   39  C29 UNL     1       6.212   1.252  -1.687  1.00  0.00           C  
HETATM   40  C30 UNL     1       4.847  -1.238  -0.103  1.00  0.00           C  
HETATM   41  O9  UNL     1       5.317  -2.061  -0.870  1.00  0.00           O  
HETATM   42  C31 UNL     1       4.477  -1.793   1.260  1.00  0.00           C  
HETATM   43  C32 UNL     1       4.990  -3.172   1.483  1.00  0.00           C  
HETATM   44  C33 UNL     1       4.587  -3.679   2.848  1.00  0.00           C  
HETATM   45  O10 UNL     1       4.478  -4.021   0.516  1.00  0.00           O  
HETATM   46  C34 UNL     1       3.179   2.034   0.427  1.00  0.00           C  
HETATM   47  O11 UNL     1       4.198   2.533   0.985  1.00  0.00           O  
HETATM   48  C35 UNL     1       0.875   0.917  -0.832  1.00  0.00           C  
HETATM   49  O12 UNL     1      -0.221   0.419  -1.429  1.00  0.00           O  
HETATM   50  H1  UNL     1       2.071   5.137  -0.515  1.00  0.00           H  
HETATM   51  H2  UNL     1       2.467   5.898   1.048  1.00  0.00           H  
HETATM   52  H3  UNL     1       3.628   4.744   0.316  1.00  0.00           H  
HETATM   53  H4  UNL     1      -1.094   2.696   0.947  1.00  0.00           H  
HETATM   54  H5  UNL     1      -0.017   3.997   0.804  1.00  0.00           H  
HETATM   55  H6  UNL     1      -1.374   4.788  -0.649  1.00  0.00           H  
HETATM   56  H7  UNL     1       0.369   3.029  -2.381  1.00  0.00           H  
HETATM   57  H8  UNL     1       0.213   4.866  -2.269  1.00  0.00           H  
HETATM   58  H9  UNL     1      -1.043   3.879  -3.034  1.00  0.00           H  
HETATM   59  H10 UNL     1      -2.789   3.720  -2.182  1.00  0.00           H  
HETATM   60  H11 UNL     1      -2.247   2.147  -1.706  1.00  0.00           H  
HETATM   61  H12 UNL     1      -4.295   3.914  -0.598  1.00  0.00           H  
HETATM   62  H13 UNL     1      -3.303   5.454   2.153  1.00  0.00           H  
HETATM   63  H14 UNL     1      -4.790   4.907   1.337  1.00  0.00           H  
HETATM   64  H15 UNL     1      -3.476   5.741   0.394  1.00  0.00           H  
HETATM   65  H16 UNL     1      -4.515   1.352  -0.732  1.00  0.00           H  
HETATM   66  H17 UNL     1      -6.229   2.306   0.136  1.00  0.00           H  
HETATM   67  H18 UNL     1      -2.620   0.871   0.726  1.00  0.00           H  
HETATM   68  H19 UNL     1      -4.459   2.535   2.509  1.00  0.00           H  
HETATM   69  H20 UNL     1      -3.759   1.137   3.304  1.00  0.00           H  
HETATM   70  H21 UNL     1      -2.658   2.356   2.698  1.00  0.00           H  
HETATM   71  H22 UNL     1      -5.304  -0.158   1.806  1.00  0.00           H  
HETATM   72  H23 UNL     1      -4.783  -2.315   2.761  1.00  0.00           H  
HETATM   73  H24 UNL     1      -4.260  -3.406   1.458  1.00  0.00           H  
HETATM   74  H25 UNL     1      -3.045  -2.667   2.649  1.00  0.00           H  
HETATM   75  H26 UNL     1      -2.524  -0.661  -0.565  1.00  0.00           H  
HETATM   76  H27 UNL     1      -4.587  -3.229  -3.656  1.00  0.00           H  
HETATM   77  H28 UNL     1      -5.815  -1.978  -3.276  1.00  0.00           H  
HETATM   78  H29 UNL     1      -2.036  -3.375   0.743  1.00  0.00           H  
HETATM   79  H30 UNL     1      -1.119  -4.920  -0.582  1.00  0.00           H  
HETATM   80  H31 UNL     1      -1.157  -4.473  -2.290  1.00  0.00           H  
HETATM   81  H32 UNL     1      -2.673  -4.453  -1.378  1.00  0.00           H  
HETATM   82  H33 UNL     1      -0.739  -0.643   1.000  1.00  0.00           H  
HETATM   83  H34 UNL     1       1.139  -1.617   2.004  1.00  0.00           H  
HETATM   84  H35 UNL     1       1.433  -4.182   1.190  1.00  0.00           H  
HETATM   85  H36 UNL     1       1.270  -4.896  -2.195  1.00  0.00           H  
HETATM   86  H37 UNL     1       2.758  -5.155  -1.272  1.00  0.00           H  
HETATM   87  H38 UNL     1       1.164  -5.548  -0.539  1.00  0.00           H  
HETATM   88  H39 UNL     1       3.395  -0.932  -2.143  1.00  0.00           H  
HETATM   89  H40 UNL     1       5.299   0.799   0.293  1.00  0.00           H  
HETATM   90  H41 UNL     1       5.963   2.253  -1.271  1.00  0.00           H  
HETATM   91  H42 UNL     1       6.519   1.421  -2.738  1.00  0.00           H  
HETATM   92  H43 UNL     1       7.096   0.840  -1.159  1.00  0.00           H  
HETATM   93  H44 UNL     1       5.000  -1.109   1.996  1.00  0.00           H  
HETATM   94  H45 UNL     1       3.412  -1.645   1.455  1.00  0.00           H  
HETATM   95  H46 UNL     1       6.107  -3.224   1.419  1.00  0.00           H  
HETATM   96  H47 UNL     1       5.052  -3.074   3.670  1.00  0.00           H  
HETATM   97  H48 UNL     1       4.908  -4.740   2.958  1.00  0.00           H  
HETATM   98  H49 UNL     1       3.490  -3.676   2.981  1.00  0.00           H  
HETATM   99  H50 UNL     1       5.131  -4.719   0.243  1.00  0.00           H  
CONECT    1    2   50   51   52
CONECT    2    3
CONECT    3    4    4   46
CONECT    4    5   48
CONECT    5    6   53   54
CONECT    6    7    8   55
CONECT    7   56   57   58
CONECT    8    9   59   60
CONECT    9   10   12   61
CONECT   10   11
CONECT   11   62   63   64
CONECT   12   13   14   65
CONECT   13   66
CONECT   14   15   16   67
CONECT   15   68   69   70
CONECT   16   17   17   71
CONECT   17   18   19
CONECT   18   72   73   74
CONECT   19   20   24   75
CONECT   20   21
CONECT   21   22   23   23
CONECT   22   76   77
CONECT   24   25   27   78
CONECT   25   26
CONECT   26   79   80   81
CONECT   27   28   28   82
CONECT   28   29   83
CONECT   29   30   30   84
CONECT   30   31   32
CONECT   31   85   86   87
CONECT   32   33   33   34
CONECT   34   35   88
CONECT   35   36   36   48
CONECT   36   37   46
CONECT   37   38   40   89
CONECT   38   39
CONECT   39   90   91   92
CONECT   40   41   41   42
CONECT   42   43   93   94
CONECT   43   44   45   95
CONECT   44   96   97   98
CONECT   45   99
CONECT   46   47   47
CONECT   48   49   49
END

NP0011759
     RDKit          3D

99100  0  0  0  0  0  0  0  0999 V2000
    2.5681    4.9598    0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8901    3.9043    1.1719 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8947    2.6780    0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7755    2.1794   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3757    3.0891    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063    3.7252   -0.9268 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3079    3.8671   -2.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4671    3.1131   -1.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4870    3.1907   -0.2182 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0558    3.8193    0.9428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6877    5.0084    1.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2542    1.9746    0.1321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4704    2.3605    0.7452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5770    1.0666    1.1549 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5864    1.8544    2.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2927   -0.1721    1.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7368   -1.3301    1.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9606   -2.5256    2.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8949   -1.5502   -0.0369 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7509   -2.1570   -1.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9808   -1.6714   -2.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8499   -2.3682   -3.1447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4391   -0.6291   -2.6330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6885   -2.4683    0.2046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3260   -2.8860   -1.0723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6130   -4.2314   -1.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5785   -1.7347    0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6010   -2.1578    1.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120   -3.2871    0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -3.4002   -0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6960   -4.8690   -1.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9235   -2.3253   -1.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917   -2.6899   -2.8418 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749   -1.0544   -1.5469 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578    0.2103   -0.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2519    0.7413   -0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6252    0.1853   -0.3648 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1150    0.3985   -1.6711 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2124    1.2516   -1.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465   -1.2377   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3168   -2.0606   -0.8697 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4767   -1.7933    1.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9905   -3.1724    1.4825 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5870   -3.6790    2.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779   -4.0206    0.5160 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1790    2.0336    0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1977    2.5331    0.9848 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8755    0.9172   -0.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2212    0.4193   -1.4287 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0705    5.1369   -0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4671    5.8977    1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281    4.7444    0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0942    2.6955    0.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166    3.9971    0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3742    4.7876   -0.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3688    3.0285   -2.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2131    4.8665   -2.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0432    3.8787   -3.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7887    3.7198   -2.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2469    2.1475   -1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2952    3.9139   -0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3035    5.4537    2.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7901    4.9066    1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4762    5.7411    0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5155    1.3522   -0.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2286    2.3056    0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6198    0.8714    0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4591    2.5354    2.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7589    1.1367    3.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6577    2.3557    2.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3043   -0.1582    1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7832   -2.3147    2.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2604   -3.4059    1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0447   -2.6671    2.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238   -0.6611   -0.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5874   -3.2292   -3.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8145   -1.9780   -3.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0356   -3.3750    0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1192   -4.9202   -0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1575   -4.4727   -2.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6731   -4.4528   -1.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7390   -0.6427    1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1394   -1.6174    2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328   -4.1823    1.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2701   -4.8961   -2.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7582   -5.1546   -1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1636   -5.5479   -0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3952   -0.9322   -2.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2987    0.7988    0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9634    2.2532   -1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5188    1.4207   -2.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0963    0.8403   -1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9999   -1.1087    1.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4121   -1.6446    1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1066   -3.2243    1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0517   -3.0742    3.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9078   -4.7403    2.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4904   -3.6758    2.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1309   -4.7191    0.2426 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
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
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 40 42  1  0
 42 43  1  0
 43 44  1  0
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 36 46  1  0
 46 47  2  0
 35 48  1  0
 48 49  2  0
 46  3  1  0
 48  4  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  1
  7 56  1  0
  7 57  1  0
  7 58  1  0
  8 59  1  0
  8 60  1  0
  9 61  1  6
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 12 65  1  6
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 15 68  1  0
 15 69  1  0
 15 70  1  0
 16 71  1  0
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 18 74  1  0
 19 75  1  6
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 24 78  1  1
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 26 80  1  0
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 27 82  1  0
 28 83  1  0
 29 84  1  0
 31 85  1  0
 31 86  1  0
 31 87  1  0
 34 88  1  0
 37 89  1  1
 39 90  1  0
 39 91  1  0
 39 92  1  0
 42 93  1  0
 42 94  1  0
 43 95  1  1
 44 96  1  0
 44 97  1  0
 44 98  1  0
 45 99  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₀N₂O₁₂

Average Mass

690.7870 Da

Monoisotopic Mass

690.33638 Da

IUPAC Name

(4Z,6Z,8S,9S,10Z,12S,13R,14S,16R)-13-hydroxy-21-[(1S,4R)-4-hydroxy-1-methoxy-2-oxopentyl]-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H](C(=O)C[C@@H](C)O)C1=C2NC(=O)\C(C)=C/C=C\[C@H](OC)[C@@H](OC(N)=O)\C(C)=C/[C@H](C)[C@@H](O)[C@H](C[C@H](C)CC(C2=O)=C(OC)C1=O)OC

InChI Identifier

InChI=1S/C35H50N2O12/c1-17-13-22-29(41)27(26(30(42)32(22)47-8)33(48-9)23(39)16-21(5)38)37-34(43)18(2)11-10-12-24(45-6)31(49-35(36)44)20(4)15-19(3)28(40)25(14-17)46-7/h10-12,15,17,19,21,24-25,28,31,33,38,40H,13-14,16H2,1-9H3,(H2,36,44)(H,37,43)/b12-10-,18-11-,20-15-/t17-,19+,21-,24+,25+,28-,31+,33-/m1/s1

InChI Key

NFXTZLQCVNTSMH-CQTDGIRFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Eubacteria

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
logP	2.14	ALOGPS
logP	1.77	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	10.7	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	210.01 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	183.76 m³·mol⁻¹	ChemAxon
Polarizability	71.08 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Showing NP-Card for 19-[(1′ S,4′ R)-4′-hydroxy-1′-methoxy-2′-oxopentyl]geldanamycin (NP0011759)

MOL for NP0011759 (19-[(1′ S,4′ R)-4′-hydroxy-1′-methoxy-2′-oxopentyl]geldanamycin)

3D MOL for NP0011759 (19-[(1′ S,4′ R)-4′-hydroxy-1′-methoxy-2′-oxopentyl]geldanamycin)

3D SDF for NP0011759 (19-[(1′ S,4′ R)-4′-hydroxy-1′-methoxy-2′-oxopentyl]geldanamycin)

3D-SDF for NP0011759 (19-[(1′ S,4′ R)-4′-hydroxy-1′-methoxy-2′-oxopentyl]geldanamycin)

PDB for NP0011759 (19-[(1′ S,4′ R)-4′-hydroxy-1′-methoxy-2′-oxopentyl]geldanamycin)

3D PDB for NP0011759 (19-[(1′ S,4′ R)-4′-hydroxy-1′-methoxy-2′-oxopentyl]geldanamycin)

SMILES for NP0011759 (19-[(1′ S,4′ R)-4′-hydroxy-1′-methoxy-2′-oxopentyl]geldanamycin)

INCHI for NP0011759 (19-[(1′ S,4′ R)-4′-hydroxy-1′-methoxy-2′-oxopentyl]geldanamycin)

Structure for NP0011759 (19-[(1′ S,4′ R)-4′-hydroxy-1′-methoxy-2′-oxopentyl]geldanamycin)

3D Structure for NP0011759 (19-[(1′ S,4′ R)-4′-hydroxy-1′-methoxy-2′-oxopentyl]geldanamycin)