NP-MRD: Showing NP-Card for Pitipeptolide D (NP0010253)

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Record Information

Version

2.0

Created at

2021-01-05 19:50:15 UTC

Updated at

2021-07-15 17:05:35 UTC

NP-MRD ID

NP0010253

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pitipeptolide D

Provided By

NPAtlas

Description

Pitipeptolide D belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Pitipeptolide D is found in Lyngbya majuscula. Based on a literature review very few articles have been published on Pitipeptolide D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121313D          

120122  0  0  0  0            999 V2000
    7.0040   -0.6314    2.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7606   -1.4687    2.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4380   -2.5055    1.1033 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0255   -2.1747    0.5995 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1409   -0.7765    0.0018 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8186   -0.3366   -0.5246 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3314   -1.1640   -1.5156 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353   -2.1922   -1.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6993   -3.3451   -1.9568 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710   -2.0711   -0.8408 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1208   -2.5208    0.5276 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1490   -3.0623    1.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2239   -2.2642    2.3239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5411   -4.3568    1.3862 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7998   -5.0201    0.0738 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5323   -5.3106   -0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438   -6.3839    0.2337 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6738   -6.9997   -1.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6590   -4.3603    2.3053 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9713   -3.9300    2.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8481   -4.8554    2.4420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5214   -2.6235    1.7493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0409   -2.6508    2.0332 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5747   -3.3383    0.7953 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3574   -3.5814   -0.1171 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5805   -2.3937    0.3183 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0315   -1.3095   -0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804   -1.6186   -1.2945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3189    0.1440   -0.1876 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8289    0.3688   -0.3405 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2538    1.7791   -0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2744   -0.0906   -1.7314 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7643    0.1579   -1.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7294    0.9001   -1.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5110    1.4089   -1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7701    0.9751   -2.3470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8689    2.5449   -0.6289 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9289    3.4251   -0.0618 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3712    4.5273    0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771    4.3944    2.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5544    5.4569    2.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3230    6.6647    2.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094    6.8190    0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1258    5.7518    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048    3.3011   -1.4839 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0515    4.1505   -1.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874    5.1339   -2.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0452    4.1312   -0.1172 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1280    5.1444   -0.4103 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8774    4.9369   -1.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0532    5.3330    0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    2.8728    0.3776 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5342    2.0194    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4610    1.9259    1.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8460    1.1370   -1.0080 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2223    1.4132   -1.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8363    1.1819   -2.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2220    0.0950    3.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1157   -2.4509    0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4596   -3.4914    1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6974   -2.9195   -0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4033   -2.1474    1.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5071   -0.1193    0.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9114   -0.7794   -0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0706   -0.3039    0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8142   -0.9831   -0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3785   -2.5922   -1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1162   -2.3751    0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1999   -5.1419    1.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4183   -4.4517   -0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3674   -4.8170   -0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7368   -6.3980   -0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5269   -4.9641   -1.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4433   -6.3217    0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736   -7.1008    0.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421   -7.4624   -1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1411   -6.2939   -1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3936   -7.8334   -1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4514   -4.7706    3.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0686   -1.7708    2.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4533   -1.6811    2.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1531   -3.3368    2.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1212   -4.2541    1.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1876   -2.5823    0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8219   -4.4639    0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6360   -3.5668   -1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0121    0.4687    0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3133   -0.2291    0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3409    1.8253   -0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7857    2.4467   -0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9564    2.1280    0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8077    0.5346   -2.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9994   -1.1280   -1.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9879    1.2121   -2.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1859   -0.0499   -0.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2587   -0.5690   -2.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3691    2.0258    0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5425    3.7882   -0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6842    2.8269    0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2465    3.4638    2.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3113    5.3780    3.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0877    7.4946    2.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    7.7846    0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590    5.8506   -0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2328    3.1744   -2.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4697    4.6887    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6008    6.1414   -0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3998    4.2460   -2.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9271    4.6311   -1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0293    5.8860   -2.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4626    5.2681    1.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4836    6.3725    0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213    4.6511    0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7820    2.4846    1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5308    0.5937   -2.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1698    2.3731   -2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9621    1.5096   -0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9563    1.9953   -2.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120    1.1033   -1.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0189    0.2451   -2.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 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  2  0  0  0  0
 42 43  1  0  0  0  0
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 37 45  1  0  0  0  0
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 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
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 48 52  1  0  0  0  0
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 53 55  1  0  0  0  0
 55 56  1  6  0  0  0
 55 57  1  0  0  0  0
 55  6  1  0  0  0  0
 26 22  1  0  0  0  0
 44 39  1  0  0  0  0
  1 58  1  0  0  0  0
  3 59  1  0  0  0  0
  3 60  1  0  0  0  0
  4 61  1  0  0  0  0
  4 62  1  0  0  0  0
  5 63  1  0  0  0  0
  5 64  1  0  0  0  0
  6 65  1  1  0  0  0
 10 66  1  0  0  0  0
 10 67  1  0  0  0  0
 11 68  1  0  0  0  0
 14 69  1  1  0  0  0
 15 70  1  6  0  0  0
 16 71  1  0  0  0  0
 16 72  1  0  0  0  0
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 17 74  1  0  0  0  0
 17 75  1  0  0  0  0
 18 76  1  0  0  0  0
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 22 80  1  1  0  0  0
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 40100  1  0  0  0  0
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 57118  1  0  0  0  0
 57119  1  0  0  0  0
 57120  1  0  0  0  0
M  END

     RDKit          3D

120122  0  0  0  0  0  0  0  0999 V2000
    7.0040   -0.6314    2.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7606   -1.4687    2.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4380   -2.5055    1.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0255   -2.1747    0.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1409   -0.7765    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8186   -0.3366   -0.5246 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3314   -1.1640   -1.5156 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353   -2.1922   -1.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6993   -3.3451   -1.9568 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710   -2.0711   -0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1208   -2.5208    0.5276 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1490   -3.0623    1.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2239   -2.2642    2.3239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5411   -4.3568    1.3862 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7998   -5.0201    0.0738 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5323   -5.3106   -0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438   -6.3839    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6738   -6.9997   -1.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012121313D          

120122  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0010253

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C#CC([H])([H])C([H])([H])C([H])([H])[C@]1([H])OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C43H63N5O9/c1-10-13-15-22-32-43(8,9)42(55)47-34(26(4)5)39(52)45-30(24-29-19-16-14-17-20-29)41(54)57-36(28(7)12-3)40(53)48-23-18-21-31(48)37(50)46-35(27(6)11-2)38(51)44-25-33(49)56-32/h1,14,16-17,19-20,26-28,30-32,34-36H,11-13,15,18,21-25H2,2-9H3,(H,44,51)(H,45,52)(H,46,50)(H,47,55)/t27-,28-,30-,31-,32-,34-,35-,36-/m0/s1

> <INCHI_KEY>
JUWZHOPGNUQZRO-HTQBPSGHSA-N

> <FORMULA>
C43H63N5O9

> <MOLECULAR_WEIGHT>
794.003

> <EXACT_MASS>
793.462578629

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
85.7566474763383

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,9S,13S,16S,19S,24aS)-16-benzyl-3,19-bis[(2S)-butan-2-yl]-10,10-dimethyl-9-(pent-4-yn-1-yl)-13-(propan-2-yl)-docosahydropyrrolo[2,1-i]1,13-dioxa-4,7,10,16,19-pentaazacyclodocosane-1,4,7,11,14,17,20-heptone

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
4.8474366490000005

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.1995594395423

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.68696946433046

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8751279330685416

> <JCHEM_POLAR_SURFACE_AREA>
189.31

> <JCHEM_REFRACTIVITY>
211.67360000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,9S,13S,16S,19S,24aS)-16-benzyl-3,19-bis[(2S)-butan-2-yl]-13-isopropyl-10,10-dimethyl-9-(pent-4-yn-1-yl)-tetradecahydropyrrolo[2,1-i]1,13-dioxa-4,7,10,16,19-pentaazacyclodocosane-1,4,7,11,14,17,20-heptone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

120122  0  0  0  0  0  0  0  0999 V2000
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    1.1874    5.1339   -2.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0452    4.1312   -0.1172 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1280    5.1444   -0.4103 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8774    4.9369   -1.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0532    5.3330    0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    2.8728    0.3776 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       7.004  -0.631   2.948  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.761  -1.469   2.114  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.438  -2.506   1.103  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.026  -2.175   0.600  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.141  -0.777   0.002  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.819  -0.337  -0.525  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.331  -1.164  -1.516  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.435  -2.192  -1.466  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.699  -3.345  -1.957  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.071  -2.071  -0.841  0.00  0.00           C+0
HETATM   11  N   UNK     0       1.121  -2.521   0.528  0.00  0.00           N+0
HETATM   12  C   UNK     0       0.149  -3.062   1.364  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.224  -2.264   2.324  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.541  -4.357   1.386  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.800  -5.020   0.074  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.532  -5.311  -0.632  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.444  -6.384   0.234  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.674  -7.000  -1.156  0.00  0.00           C+0
HETATM   19  N   UNK     0      -1.659  -4.360   2.305  0.00  0.00           N+0
HETATM   20  C   UNK     0      -2.971  -3.930   2.159  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.848  -4.855   2.442  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.521  -2.624   1.749  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.041  -2.651   2.033  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.575  -3.338   0.795  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.357  -3.581  -0.117  0.00  0.00           C+0
HETATM   26  N   UNK     0      -3.580  -2.394   0.318  0.00  0.00           N+0
HETATM   27  C   UNK     0      -3.031  -1.310  -0.380  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.180  -1.619  -1.295  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.319   0.144  -0.188  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.829   0.369  -0.341  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.254   1.779  -0.173  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.274  -0.091  -1.731  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.764   0.158  -1.816  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.729   0.900  -1.184  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.511   1.409  -1.419  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.770   0.975  -2.347  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.869   2.545  -0.629  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.929   3.425  -0.062  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.371   4.527   0.700  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.077   4.394   2.043  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.554   5.457   2.770  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.323   6.665   2.152  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.609   6.819   0.815  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.126   5.752   0.119  0.00  0.00           C+0
HETATM   45  N   UNK     0      -0.005   3.301  -1.484  0.00  0.00           N+0
HETATM   46  C   UNK     0       1.052   4.151  -1.201  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.187   5.134  -2.040  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.045   4.131  -0.117  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.128   5.144  -0.410  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.877   4.937  -1.682  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.053   5.333   0.784  0.00  0.00           C+0
HETATM   52  N   UNK     0       2.460   2.873   0.378  0.00  0.00           N+0
HETATM   53  C   UNK     0       3.534   2.019   0.143  0.00  0.00           C+0
HETATM   54  O   UNK     0       4.461   1.926   1.046  0.00  0.00           O+0
HETATM   55  C   UNK     0       3.846   1.137  -1.008  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.222   1.413  -1.515  0.00  0.00           C+0
HETATM   57  C   UNK     0       2.836   1.182  -2.124  0.00  0.00           C+0
HETATM   58  H   UNK     0       7.222   0.095   3.698  0.00  0.00           H+0
HETATM   59  H   UNK     0       7.116  -2.451   0.234  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.460  -3.491   1.603  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.697  -2.920  -0.125  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.403  -2.147   1.517  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.507  -0.119   0.799  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.911  -0.779  -0.796  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.071  -0.304   0.326  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.814  -0.983  -0.937  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.379  -2.592  -1.498  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.116  -2.375   0.943  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.200  -5.142   1.867  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.418  -4.452  -0.631  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.367  -4.817  -0.094  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.737  -6.398  -0.530  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.527  -4.964  -1.664  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.443  -6.322   0.679  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.774  -7.101   0.754  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.742  -7.462  -1.539  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.141  -6.294  -1.849  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.394  -7.833  -1.020  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.451  -4.771   3.298  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.069  -1.771   2.291  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.453  -1.681   2.258  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.153  -3.337   2.920  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.121  -4.254   1.012  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.188  -2.582   0.248  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.822  -4.464   0.211  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.636  -3.567  -1.164  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.012   0.469   0.814  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.313  -0.229   0.446  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.341   1.825  -0.232  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.786   2.447  -0.949  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.956   2.128   0.856  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.808   0.535  -2.519  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.999  -1.128  -1.921  0.00  0.00           H+0
HETATM   94  H   UNK     0      -6.988   1.212  -2.066  0.00  0.00           H+0
HETATM   95  H   UNK     0      -7.186  -0.050  -0.799  0.00  0.00           H+0
HETATM   96  H   UNK     0      -7.259  -0.569  -2.524  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.369   2.026   0.206  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.543   3.788  -0.939  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.684   2.827   0.531  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.246   3.464   2.549  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.311   5.378   3.834  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.088   7.495   2.731  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.410   7.785   0.377  0.00  0.00           H+0
HETATM  104  H   UNK     0      -1.359   5.851  -0.934  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.233   3.174  -2.533  0.00  0.00           H+0
HETATM  106  H   UNK     0       1.470   4.689   0.735  0.00  0.00           H+0
HETATM  107  H   UNK     0       2.601   6.141  -0.520  0.00  0.00           H+0
HETATM  108  H   UNK     0       3.400   4.246  -2.378  0.00  0.00           H+0
HETATM  109  H   UNK     0       4.927   4.631  -1.406  0.00  0.00           H+0
HETATM  110  H   UNK     0       4.029   5.886  -2.252  0.00  0.00           H+0
HETATM  111  H   UNK     0       3.463   5.268   1.718  0.00  0.00           H+0
HETATM  112  H   UNK     0       4.484   6.372   0.784  0.00  0.00           H+0
HETATM  113  H   UNK     0       4.921   4.651   0.735  0.00  0.00           H+0
HETATM  114  H   UNK     0       1.782   2.485   1.139  0.00  0.00           H+0
HETATM  115  H   UNK     0       5.531   0.594  -2.221  0.00  0.00           H+0
HETATM  116  H   UNK     0       5.170   2.373  -2.092  0.00  0.00           H+0
HETATM  117  H   UNK     0       5.962   1.510  -0.708  0.00  0.00           H+0
HETATM  118  H   UNK     0       2.956   1.995  -2.837  0.00  0.00           H+0
HETATM  119  H   UNK     0       1.812   1.103  -1.774  0.00  0.00           H+0
HETATM  120  H   UNK     0       3.019   0.245  -2.735  0.00  0.00           H+0
CONECT    1    2   58                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   59   60                                             
CONECT    4    3    5   61   62                                             
CONECT    5    4    6   63   64                                             
CONECT    6    5    7   55   65                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   66   67                                             
CONECT   11   10   12   68                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19   69                                             
CONECT   15   14   16   17   70                                             
CONECT   16   15   71   72   73                                             
CONECT   17   15   18   74   75                                             
CONECT   18   17   76   77   78                                             
CONECT   19   14   20   79                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   26   80                                             
CONECT   23   22   24   81   82                                             
CONECT   24   23   25   83   84                                             
CONECT   25   24   26   85   86                                             
CONECT   26   25   27   22                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   34   87                                             
CONECT   30   29   31   32   88                                             
CONECT   31   30   89   90   91                                             
CONECT   32   30   33   92   93                                             
CONECT   33   32   94   95   96                                             
CONECT   34   29   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   45   97                                             
CONECT   38   37   39   98   99                                             
CONECT   39   38   40   44                                                  
CONECT   40   39   41  100                                                  
CONECT   41   40   42  101                                                  
CONECT   42   41   43  102                                                  
CONECT   43   42   44  103                                                  
CONECT   44   43   39  104                                                  
CONECT   45   37   46  105                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   52  106                                             
CONECT   49   48   50   51  107                                             
CONECT   50   49  108  109  110                                             
CONECT   51   49  111  112  113                                             
CONECT   52   48   53  114                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57    6                                             
CONECT   56   55  115  116  117                                             
CONECT   57   55  118  119  120                                             
CONECT   58    1                                                            
CONECT   59    3                                                            
CONECT   60    3                                                            
CONECT   61    4                                                            
CONECT   62    4                                                            
CONECT   63    5                                                            
CONECT   64    5                                                            
CONECT   65    6                                                            
CONECT   66   10                                                            
CONECT   67   10                                                            
CONECT   68   11                                                            
CONECT   69   14                                                            
CONECT   70   15                                                            
CONECT   71   16                                                            
CONECT   72   16                                                            
CONECT   73   16                                                            
CONECT   74   17                                                            
CONECT   75   17                                                            
CONECT   76   18                                                            
CONECT   77   18                                                            
CONECT   78   18                                                            
CONECT   79   19                                                            
CONECT   80   22                                                            
CONECT   81   23                                                            
CONECT   82   23                                                            
CONECT   83   24                                                            
CONECT   84   24                                                            
CONECT   85   25                                                            
CONECT   86   25                                                            
CONECT   87   29                                                            
CONECT   88   30                                                            
CONECT   89   31                                                            
CONECT   90   31                                                            
CONECT   91   31                                                            
CONECT   92   32                                                            
CONECT   93   32                                                            
CONECT   94   33                                                            
CONECT   95   33                                                            
CONECT   96   33                                                            
CONECT   97   37                                                            
CONECT   98   38                                                            
CONECT   99   38                                                            
CONECT  100   40                                                            
CONECT  101   41                                                            
CONECT  102   42                                                            
CONECT  103   43                                                            
CONECT  104   44                                                            
CONECT  105   45                                                            
CONECT  106   48                                                            
CONECT  107   49                                                            
CONECT  108   50                                                            
CONECT  109   50                                                            
CONECT  110   50                                                            
CONECT  111   51                                                            
CONECT  112   51                                                            
CONECT  113   51                                                            
CONECT  114   52                                                            
CONECT  115   56                                                            
CONECT  116   56                                                            
CONECT  117   56                                                            
CONECT  118   57                                                            
CONECT  119   57                                                            
CONECT  120   57                                                            
MASTER        0    0    0    0    0    0    0    0  120    0  244    0
END

RDKit          3D

120122  0  0  0  0  0  0  0  0999 V2000
    7.0040   -0.6314    2.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7606   -1.4687    2.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4380   -2.5055    1.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0255   -2.1747    0.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1409   -0.7765    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8186   -0.3366   -0.5246 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3314   -1.1640   -1.5156 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353   -2.1922   -1.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6993   -3.3451   -1.9568 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710   -2.0711   -0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1208   -2.5208    0.5276 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1490   -3.0623    1.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2239   -2.2642    2.3239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5411   -4.3568    1.3862 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7998   -5.0201    0.0738 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5323   -5.3106   -0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438   -6.3839    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6738   -6.9997   -1.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6590   -4.3603    2.3053 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9713   -3.9300    2.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8481   -4.8554    2.4420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5214   -2.6235    1.7493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0409   -2.6508    2.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5747   -3.3383    0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3574   -3.5814   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5805   -2.3937    0.3183 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0315   -1.3095   -0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804   -1.6186   -1.2945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3189    0.1440   -0.1876 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8289    0.3688   -0.3405 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2538    1.7791   -0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2744   -0.0906   -1.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7643    0.1579   -1.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7294    0.9001   -1.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5110    1.4089   -1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7701    0.9751   -2.3470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8689    2.5449   -0.6289 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9289    3.4251   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3712    4.5273    0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771    4.3944    2.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5544    5.4569    2.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3230    6.6647    2.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094    6.8190    0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1258    5.7518    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048    3.3011   -1.4839 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0515    4.1505   -1.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874    5.1339   -2.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0452    4.1312   -0.1172 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1280    5.1444   -0.4103 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8774    4.9369   -1.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0532    5.3330    0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    2.8728    0.3776 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5342    2.0194    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4610    1.9259    1.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8460    1.1370   -1.0080 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2223    1.4132   -1.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8363    1.1819   -2.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2220    0.0950    3.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1157   -2.4509    0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4596   -3.4914    1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6974   -2.9195   -0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4033   -2.1474    1.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5071   -0.1193    0.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9114   -0.7794   -0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0706   -0.3039    0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8142   -0.9831   -0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3785   -2.5922   -1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1162   -2.3751    0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1999   -5.1419    1.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4183   -4.4517   -0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3674   -4.8170   -0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7368   -6.3980   -0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5269   -4.9641   -1.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4433   -6.3217    0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736   -7.1008    0.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421   -7.4624   -1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1411   -6.2939   -1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3936   -7.8334   -1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4514   -4.7706    3.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0686   -1.7708    2.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4533   -1.6811    2.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1531   -3.3368    2.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1212   -4.2541    1.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1876   -2.5823    0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8219   -4.4639    0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6360   -3.5668   -1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0121    0.4687    0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3133   -0.2291    0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3409    1.8253   -0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7857    2.4467   -0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9564    2.1280    0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8077    0.5346   -2.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9994   -1.1280   -1.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9879    1.2121   -2.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1859   -0.0499   -0.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2587   -0.5690   -2.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3691    2.0258    0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5425    3.7882   -0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6842    2.8269    0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9271    4.6311   -1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0293    5.8860   -2.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4626    5.2681    1.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4836    6.3725    0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213    4.6511    0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7820    2.4846    1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5308    0.5937   -2.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9621    1.5096   -0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8120    1.1033   -1.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0189    0.2451   -2.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 14 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
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 30 32  1  0
 32 33  1  0
 29 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
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 43 44  2  0
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 53 54  2  0
 53 55  1  0
 55 56  1  6
 55 57  1  0
 55  6  1  0
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 44 39  1  0
  1 58  1  0
  3 59  1  0
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  6 65  1  1
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 14 69  1  1
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 38 98  1  0
 38 99  1  0
 40100  1  0
 41101  1  0
 42102  1  0
 43103  1  0
 44104  1  0
 45105  1  0
 48106  1  1
 49107  1  6
 50108  1  0
 50109  1  0
 50110  1  0
 51111  1  0
 51112  1  0
 51113  1  0
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 56117  1  0
 57118  1  0
 57119  1  0
 57120  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₃H₆₃N₅O₉

Average Mass

794.0030 Da

Monoisotopic Mass

793.46258 Da

IUPAC Name

(3S,9S,13S,16S,19S,24aS)-16-benzyl-3,19-bis[(2S)-butan-2-yl]-10,10-dimethyl-9-(pent-4-yn-1-yl)-13-(propan-2-yl)-docosahydropyrrolo[2,1-i]1,13-dioxa-4,7,10,16,19-pentaazacyclodocosane-1,4,7,11,14,17,20-heptone

Traditional Name

(3S,9S,13S,16S,19S,24aS)-16-benzyl-3,19-bis[(2S)-butan-2-yl]-13-isopropyl-10,10-dimethyl-9-(pent-4-yn-1-yl)-tetradecahydropyrrolo[2,1-i]1,13-dioxa-4,7,10,16,19-pentaazacyclodocosane-1,4,7,11,14,17,20-heptone

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](OC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)C(C)(C)[C@H](CCCC#C)OC(=O)CNC1=O)C(C)C)[C@@H](C)CC

InChI Identifier

InChI=1S/C43H63N5O9/c1-10-13-15-22-32-43(8,9)42(55)47-34(26(4)5)39(52)45-30(24-29-19-16-14-17-20-29)41(54)57-36(28(7)12-3)40(53)48-23-18-21-31(48)37(50)46-35(27(6)11-2)38(51)44-25-33(49)56-32/h1,14,16-17,19-20,26-28,30-32,34-36H,11-13,15,18,21-25H2,2-9H3,(H,44,51)(H,45,52)(H,46,50)(H,47,55)/t27-,28-,30-,31-,32-,34-,35-,36-/m0/s1

InChI Key

JUWZHOPGNUQZRO-HTQBPSGHSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Lyngbya majuscula	NPAtlas	21843895

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Alpha-amino acid ester
Macrolactam
Macrolide
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Secondary carboxylic acid amide
Acetylide
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Organopnictogen compound
Carbonyl group
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.22	ALOGPS
logP	4.85	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	11.69	ChemAxon
pKa (Strongest Basic)	-0.88	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	189.31 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	211.67 m³·mol⁻¹	ChemAxon
Polarizability	85.76 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA005605

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

27025721

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54597385

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Pitipeptolide D (NP0010253)

MOL for NP0010253 (Pitipeptolide D)

3D MOL for NP0010253 (Pitipeptolide D)

3D SDF for NP0010253 (Pitipeptolide D)

3D-SDF for NP0010253 (Pitipeptolide D)

PDB for NP0010253 (Pitipeptolide D)

3D PDB for NP0010253 (Pitipeptolide D)

SMILES for NP0010253 (Pitipeptolide D)

INCHI for NP0010253 (Pitipeptolide D)

Structure for NP0010253 (Pitipeptolide D)

3D Structure for NP0010253 (Pitipeptolide D)