NP-MRD: Showing NP-Card for 13-Cyclopentyl-13-desmethyl-erythromycin (NP0023921)

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Record Information

Version

2.0

Created at

2021-01-06 08:56:46 UTC

Updated at

2021-07-15 17:43:03 UTC

NP-MRD ID

NP0023921

Secondary Accession Numbers

None

Natural Product Identification

Common Name

13-Cyclopentyl-13-desmethyl-erythromycin

Provided By

NPAtlas

Description

13-Cyclopentyl-13-desmethyl-erythromycin is found in Saccharopolyspora erythraea. Based on a literature review very few articles have been published on (3R,4S,5S,6R,7R,9R,11R,12S,13R,14R)-14-cyclopentyl-6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-7,12-dihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652307042108223D          

124127  0  0  0  0            999 V2000
    2.3002    7.4281    0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400    6.0836    0.5401 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923    5.5423    0.2471 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7904    5.7041   -1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0798    4.0403    0.5461 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2723    3.3881    0.4332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3860    2.2002    1.0878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6360    1.1007    0.2676 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4546    0.1081    0.4554 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0119    0.3396    1.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5722    0.0844   -0.4996 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5235   -0.8484   -0.0995 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7337   -0.4205    0.2492 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9590   -0.7387    1.5879 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8833   -2.0742    1.8464 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3589   -2.2633    3.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5859   -2.9992    0.9320 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0874   -2.4457   -0.3489 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4771   -2.8498   -0.6219 N   0  0  2  0  0  0  0  0  0  0  0  0
    6.8410   -2.2127   -1.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5079   -4.2794   -0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9406   -0.9597   -0.4794 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0498   -0.4146    0.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3033   -0.2769   -1.9107 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5358    0.0194   -2.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2779    0.4098   -2.5260 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813   -1.7906   -2.0652 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4056   -2.0866   -2.1961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7228   -2.2136   -3.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6539   -3.4028   -1.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0260   -4.3440   -1.9474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6827   -3.5799   -0.4534 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4445   -4.9739    0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0685   -3.4164   -0.9703 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4526   -4.6130   -1.5890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0775   -2.9005    0.0062 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6689   -3.0949    1.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5285   -1.5114   -0.3478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4585   -0.9610    0.6870 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9654    0.4084    0.3814 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2549    0.4616    1.2143 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7498   -0.9428    1.3022 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7553   -1.7779    0.5735 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4680   -0.7479   -0.7411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9143    0.4293   -0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1120    1.4538   -1.1715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0122    0.5933    0.7027 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6499    1.4863    1.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3169    4.2018    0.8160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871    5.1990    1.6809 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3889    4.7630    2.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0929    6.2100    1.0032 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9128    6.9551    0.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5547    8.0627    0.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2945    7.8640    0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356    7.5826   -0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064    5.5245   -1.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0307    4.9965   -1.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3921    6.7130   -1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7568    3.6534   -0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5910    3.8760    1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4202    3.1879   -0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6806    1.5324   -0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -0.9015    0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3266   -0.5556    2.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8927    1.0416    1.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2396    0.8189    2.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0766    1.0736   -0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8301    0.7093    0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7905   -2.3593    1.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1237   -1.4830    3.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304   -2.1510    4.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8107   -3.2735    3.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795   -3.4117    1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9490   -3.9167    0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4961   -2.9050   -1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9246   -2.1566   -2.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2390   -1.1901   -1.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5646   -2.8487   -2.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5207   -4.5296   -1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4192   -4.8733    0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7779   -4.5461   -1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0733   -0.6039   -1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2662   -0.9978    1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1444    0.7521   -2.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2777    0.3825   -3.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1433   -0.8923   -2.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6095    1.2822   -2.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6716   -2.2288   -2.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4119   -2.2417   -1.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280   -1.2657   -1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700   -2.4571   -3.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5209   -1.2444   -4.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0663   -3.0100   -4.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4538   -2.7967    0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5534   -5.4630   -0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3000   -5.6482   -0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2019   -4.8818    1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100   -2.6725   -1.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4155   -4.7680   -1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9812   -3.5798   -0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8169   -2.5188    1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4993   -4.2072    1.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5448   -2.9019    2.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1762   -1.6494   -1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0599   -0.9718    1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1936    0.5668   -0.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3473    1.2372    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0318    0.8175    2.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9764    1.1809    0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8710   -1.3227    2.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7564   -1.0146    0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6339   -2.7998    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0182   -1.7444   -0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8933   -0.3978    1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2467    2.3018    1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8336    1.9652    2.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2967    0.9100    2.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9450    5.7451    1.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5817    5.2914    3.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250    5.0556    3.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2056    3.6955    3.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2726    6.9244    1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7364    7.1676    0.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3  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
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M  END

     RDKit          3D

124127  0  0  0  0  0  0  0  0999 V2000
    2.3002    7.4281    0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400    6.0836    0.5401 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923    5.5423    0.2471 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7904    5.7041   -1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0798    4.0403    0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723    3.3881    0.4332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3860    2.2002    1.0878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6360    1.1007    0.2676 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4546    0.1081    0.4554 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0119    0.3396    1.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5722    0.0844   -0.4996 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652307042108223D          

124127  0  0  0  0            999 V2000
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   -0.3889    4.7630    2.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0929    6.2100    1.0032 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9128    6.9551    0.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5547    8.0627    0.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2945    7.8640    0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356    7.5826   -0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064    5.5245   -1.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0307    4.9965   -1.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3921    6.7130   -1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7568    3.6534   -0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5910    3.8760    1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4202    3.1879   -0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6806    1.5324   -0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -0.9015    0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3266   -0.5556    2.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8927    1.0416    1.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2396    0.8189    2.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0766    1.0736   -0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8301    0.7093    0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7905   -2.3593    1.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1237   -1.4830    3.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304   -2.1510    4.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8107   -3.2735    3.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795   -3.4117    1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9490   -3.9167    0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4961   -2.9050   -1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9246   -2.1566   -2.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2390   -1.1901   -1.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5646   -2.8487   -2.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5207   -4.5296   -1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4192   -4.8733    0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7779   -4.5461   -1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2662   -0.9978    1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0023921

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])[C@@]([H])(O[C@]2([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@](OC([H])([H])[H])(C([H])([H])[H])C3([H])[H])[C@]([H])(C(=O)O[C@]([H])(C3([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C(=O)[C@]([H])(C([H])([H])[H])C([H])([H])[C@]2(O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])C([H])([H])[C@]1([H])N(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H71NO12/c1-20-18-39(8,47)36(53-38-32(44)28(41(10)11)17-21(2)49-38)24(5)33(51-29-19-40(9,48-12)35(45)26(7)50-29)25(6)37(46)52-34(27-15-13-14-16-27)23(4)31(43)22(3)30(20)42/h20-29,31-36,38,43-45,47H,13-19H2,1-12H3/t20-,21-,22+,23-,24+,25-,26+,28+,29-,31-,32+,33+,34+,35+,36-,38-,39-,40+/m1/s1

> <INCHI_KEY>
GKJQBFZXGVSLLG-NLQFPUDDSA-N

> <FORMULA>
C40H71NO12

> <MOLECULAR_WEIGHT>
758.003

> <EXACT_MASS>
757.49762673

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
83.51659385254365

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5S,6R,7R,9R,11R,12S,13R,14R)-14-cyclopentyl-6-{[(2R,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-7,12-dihydroxy-4-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
4.275814672999998

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.19198776705148

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.60718956957442

> <JCHEM_PKA_STRONGEST_BASIC>
8.38098701284824

> <JCHEM_POLAR_SURFACE_AREA>
173.67999999999998

> <JCHEM_REFRACTIVITY>
196.5896

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S,5S,6R,7R,9R,11R,12S,13R,14R)-14-cyclopentyl-6-{[(2R,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-7,12-dihydroxy-4-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

124127  0  0  0  0  0  0  0  0999 V2000
    2.3002    7.4281    0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400    6.0836    0.5401 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923    5.5423    0.2471 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7904    5.7041   -1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0798    4.0403    0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723    3.3881    0.4332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3860    2.2002    1.0878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6360    1.1007    0.2676 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4546    0.1081    0.4554 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0119    0.3396    1.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5722    0.0844   -0.4996 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5235   -0.8484   -0.0995 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7337   -0.4205    0.2492 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9590   -0.7387    1.5879 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8833   -2.0742    1.8464 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3589   -2.2633    3.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5859   -2.9992    0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874   -2.4457   -0.3489 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4771   -2.8498   -0.6219 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8410   -2.2127   -1.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5079   -4.2794   -0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9406   -0.9597   -0.4794 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0498   -0.4146    0.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3033   -0.2769   -1.9107 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5358    0.0194   -2.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2779    0.4098   -2.5260 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813   -1.7906   -2.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4056   -2.0866   -2.1961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7228   -2.2136   -3.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6539   -3.4028   -1.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0260   -4.3440   -1.9474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6827   -3.5799   -0.4534 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4445   -4.9739    0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0685   -3.4164   -0.9703 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       2.300   7.428   0.182  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.240   6.084   0.540  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.992   5.542   0.247  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.790   5.704  -1.264  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.080   4.040   0.546  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.272   3.388   0.433  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.386   2.200   1.088  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.636   1.101   0.268  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.455   0.108   0.455  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.012   0.340   1.849  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.572   0.084  -0.500  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.523  -0.848  -0.100  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.734  -0.421   0.249  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.959  -0.739   1.588  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.883  -2.074   1.846  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.359  -2.263   3.296  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.586  -2.999   0.932  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.087  -2.446  -0.349  0.00  0.00           C+0
HETATM   19  N   UNK     0       6.477  -2.850  -0.622  0.00  0.00           N+0
HETATM   20  C   UNK     0       6.841  -2.213  -1.881  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.508  -4.279  -0.858  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.941  -0.960  -0.479  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.050  -0.415   0.226  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.303  -0.277  -1.911  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.536   0.019  -2.746  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.278   0.410  -2.526  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.081  -1.791  -2.065  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.406  -2.087  -2.196  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.723  -2.214  -3.664  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.654  -3.403  -1.546  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.026  -4.344  -1.947  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.683  -3.580  -0.453  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.444  -4.974   0.137  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.068  -3.416  -0.970  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.453  -4.613  -1.589  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.077  -2.901   0.006  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.669  -3.095   1.429  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.529  -1.511  -0.348  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.458  -0.961   0.687  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.965   0.408   0.381  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.255   0.462   1.214  0.00  0.00           C+0
HETATM   42  C   UNK     0      -7.750  -0.943   1.302  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.755  -1.778   0.574  0.00  0.00           C+0
HETATM   44  O   UNK     0      -3.468  -0.748  -0.741  0.00  0.00           O+0
HETATM   45  C   UNK     0      -2.914   0.429  -0.470  0.00  0.00           C+0
HETATM   46  O   UNK     0      -3.112   1.454  -1.172  0.00  0.00           O+0
HETATM   47  C   UNK     0      -2.012   0.593   0.703  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.650   1.486   1.748  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.317   4.202   0.816  0.00  0.00           O+0
HETATM   50  C   UNK     0      -0.987   5.199   1.681  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.389   4.763   2.980  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.093   6.210   1.003  0.00  0.00           C+0
HETATM   53  O   UNK     0      -0.913   6.955   0.143  0.00  0.00           O+0
HETATM   54  H   UNK     0       1.555   8.063   0.701  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.295   7.864   0.405  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.136   7.583  -0.906  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.706   5.524  -1.827  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.031   4.997  -1.521  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.392   6.713  -1.506  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.757   3.653  -0.261  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.591   3.876   1.504  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.420   3.188  -0.670  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.681   1.532  -0.754  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.010  -0.902   0.486  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.327  -0.556   2.365  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.893   1.042   1.801  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.240   0.819   2.521  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.077   1.074  -0.469  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.830   0.709   0.210  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.791  -2.359   1.892  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.124  -1.483   3.506  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.530  -2.151   4.008  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.811  -3.273   3.362  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.479  -3.412   1.488  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.949  -3.917   0.756  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.496  -2.905  -1.181  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.925  -2.157  -2.510  0.00  0.00           H+0
HETATM   78  H   UNK     0       7.239  -1.190  -1.736  0.00  0.00           H+0
HETATM   79  H   UNK     0       7.565  -2.849  -2.460  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.521  -4.530  -1.283  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.419  -4.873   0.069  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.778  -4.546  -1.639  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.073  -0.604  -1.498  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.266  -0.998   1.000  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.144   0.752  -2.186  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.278   0.383  -3.767  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.143  -0.892  -2.866  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.610   1.282  -2.837  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.672  -2.229  -2.863  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.412  -2.242  -1.109  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.928  -1.266  -1.706  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.770  -2.457  -3.857  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.521  -1.244  -4.176  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.066  -3.010  -4.080  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.454  -2.797   0.296  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.553  -5.463  -0.308  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.300  -5.648  -0.045  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.202  -4.882   1.235  0.00  0.00           H+0
HETATM   99  H   UNK     0      -3.010  -2.672  -1.819  0.00  0.00           H+0
HETATM  100  H   UNK     0      -4.415  -4.768  -1.569  0.00  0.00           H+0
HETATM  101  H   UNK     0      -4.981  -3.580  -0.126  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.817  -2.519   1.777  0.00  0.00           H+0
HETATM  103  H   UNK     0      -3.499  -4.207   1.544  0.00  0.00           H+0
HETATM  104  H   UNK     0      -4.545  -2.902   2.111  0.00  0.00           H+0
HETATM  105  H   UNK     0      -5.176  -1.649  -1.273  0.00  0.00           H+0
HETATM  106  H   UNK     0      -5.060  -0.972   1.702  0.00  0.00           H+0
HETATM  107  H   UNK     0      -6.194   0.567  -0.692  0.00  0.00           H+0
HETATM  108  H   UNK     0      -5.347   1.237   0.776  0.00  0.00           H+0
HETATM  109  H   UNK     0      -7.032   0.818   2.250  0.00  0.00           H+0
HETATM  110  H   UNK     0      -7.976   1.181   0.777  0.00  0.00           H+0
HETATM  111  H   UNK     0      -7.871  -1.323   2.332  0.00  0.00           H+0
HETATM  112  H   UNK     0      -8.756  -1.015   0.822  0.00  0.00           H+0
HETATM  113  H   UNK     0      -6.634  -2.800   0.940  0.00  0.00           H+0
HETATM  114  H   UNK     0      -7.018  -1.744  -0.521  0.00  0.00           H+0
HETATM  115  H   UNK     0      -1.893  -0.398   1.235  0.00  0.00           H+0
HETATM  116  H   UNK     0      -3.247   2.302   1.271  0.00  0.00           H+0
HETATM  117  H   UNK     0      -1.834   1.965   2.317  0.00  0.00           H+0
HETATM  118  H   UNK     0      -3.297   0.910   2.443  0.00  0.00           H+0
HETATM  119  H   UNK     0      -1.945   5.745   1.929  0.00  0.00           H+0
HETATM  120  H   UNK     0       0.582   5.291   3.156  0.00  0.00           H+0
HETATM  121  H   UNK     0      -1.025   5.056   3.867  0.00  0.00           H+0
HETATM  122  H   UNK     0      -0.206   3.696   3.081  0.00  0.00           H+0
HETATM  123  H   UNK     0       0.273   6.924   1.793  0.00  0.00           H+0
HETATM  124  H   UNK     0      -1.736   7.168   0.684  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5   52                                             
CONECT    4    3   57   58   59                                             
CONECT    5    3    6   60   61                                             
CONECT    6    5    7   49   62                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   47   63                                             
CONECT    9    8   10   11   64                                             
CONECT   10    9   65   66   67                                             
CONECT   11    9   12   24   68                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   22   69                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   17   70                                             
CONECT   16   15   71   72   73                                             
CONECT   17   15   18   74   75                                             
CONECT   18   17   19   22   76                                             
CONECT   19   18   20   21                                                  
CONECT   20   19   77   78   79                                             
CONECT   21   19   80   81   82                                             
CONECT   22   18   23   13   83                                             
CONECT   23   22   84                                                       
CONECT   24   11   25   26   27                                             
CONECT   25   24   85   86   87                                             
CONECT   26   24   88                                                       
CONECT   27   24   28   89   90                                             
CONECT   28   27   29   30   91                                             
CONECT   29   28   92   93   94                                             
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34   95                                             
CONECT   33   32   96   97   98                                             
CONECT   34   32   35   36   99                                             
CONECT   35   34  100                                                       
CONECT   36   34   37   38  101                                             
CONECT   37   36  102  103  104                                             
CONECT   38   36   39   44  105                                             
CONECT   39   38   40   43  106                                             
CONECT   40   39   41  107  108                                             
CONECT   41   40   42  109  110                                             
CONECT   42   41   43  111  112                                             
CONECT   43   42   39  113  114                                             
CONECT   44   38   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48    8  115                                             
CONECT   48   47  116  117  118                                             
CONECT   49    6   50                                                       
CONECT   50   49   51   52  119                                             
CONECT   51   50  120  121  122                                             
CONECT   52   50   53    3  123                                             
CONECT   53   52  124                                                       
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    4                                                            
CONECT   58    4                                                            
CONECT   59    4                                                            
CONECT   60    5                                                            
CONECT   61    5                                                            
CONECT   62    6                                                            
CONECT   63    8                                                            
CONECT   64    9                                                            
CONECT   65   10                                                            
CONECT   66   10                                                            
CONECT   67   10                                                            
CONECT   68   11                                                            
CONECT   69   13                                                            
CONECT   70   15                                                            
CONECT   71   16                                                            
CONECT   72   16                                                            
CONECT   73   16                                                            
CONECT   74   17                                                            
CONECT   75   17                                                            
CONECT   76   18                                                            
CONECT   77   20                                                            
CONECT   78   20                                                            
CONECT   79   20                                                            
CONECT   80   21                                                            
CONECT   81   21                                                            
CONECT   82   21                                                            
CONECT   83   22                                                            
CONECT   84   23                                                            
CONECT   85   25                                                            
CONECT   86   25                                                            
CONECT   87   25                                                            
CONECT   88   26                                                            
CONECT   89   27                                                            
CONECT   90   27                                                            
CONECT   91   28                                                            
CONECT   92   29                                                            
CONECT   93   29                                                            
CONECT   94   29                                                            
CONECT   95   32                                                            
CONECT   96   33                                                            
CONECT   97   33                                                            
CONECT   98   33                                                            
CONECT   99   34                                                            
CONECT  100   35                                                            
CONECT  101   36                                                            
CONECT  102   37                                                            
CONECT  103   37                                                            
CONECT  104   37                                                            
CONECT  105   38                                                            
CONECT  106   39                                                            
CONECT  107   40                                                            
CONECT  108   40                                                            
CONECT  109   41                                                            
CONECT  110   41                                                            
CONECT  111   42                                                            
CONECT  112   42                                                            
CONECT  113   43                                                            
CONECT  114   43                                                            
CONECT  115   47                                                            
CONECT  116   48                                                            
CONECT  117   48                                                            
CONECT  118   48                                                            
CONECT  119   50                                                            
CONECT  120   51                                                            
CONECT  121   51                                                            
CONECT  122   51                                                            
CONECT  123   52                                                            
CONECT  124   53                                                            
MASTER        0    0    0    0    0    0    0    0  124    0  254    0
END

RDKit          3D

124127  0  0  0  0  0  0  0  0999 V2000
    2.3002    7.4281    0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400    6.0836    0.5401 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923    5.5423    0.2471 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7904    5.7041   -1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0798    4.0403    0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723    3.3881    0.4332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3860    2.2002    1.0878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6360    1.1007    0.2676 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4546    0.1081    0.4554 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0119    0.3396    1.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5722    0.0844   -0.4996 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5235   -0.8484   -0.0995 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7337   -0.4205    0.2492 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9590   -0.7387    1.5879 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8833   -2.0742    1.8464 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3589   -2.2633    3.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5859   -2.9992    0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874   -2.4457   -0.3489 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4771   -2.8498   -0.6219 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8410   -2.2127   -1.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5079   -4.2794   -0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9406   -0.9597   -0.4794 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0498   -0.4146    0.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3033   -0.2769   -1.9107 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5358    0.0194   -2.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2779    0.4098   -2.5260 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813   -1.7906   -2.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4056   -2.0866   -2.1961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7228   -2.2136   -3.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6539   -3.4028   -1.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0260   -4.3440   -1.9474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6827   -3.5799   -0.4534 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4445   -4.9739    0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0685   -3.4164   -0.9703 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4526   -4.6130   -1.5890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0775   -2.9005    0.0062 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6689   -3.0949    1.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5285   -1.5114   -0.3478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4585   -0.9610    0.6870 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9654    0.4084    0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2549    0.4616    1.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7498   -0.9428    1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7553   -1.7779    0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4680   -0.7479   -0.7411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9143    0.4293   -0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1120    1.4538   -1.1715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0122    0.5933    0.7027 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6499    1.4863    1.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3169    4.2018    0.8160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871    5.1990    1.6809 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3889    4.7630    2.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0929    6.2100    1.0032 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9128    6.9551    0.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5547    8.0627    0.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2945    7.8640    0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356    7.5826   -0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064    5.5245   -1.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0307    4.9965   -1.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3921    6.7130   -1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7568    3.6534   -0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5910    3.8760    1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4202    3.1879   -0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6806    1.5324   -0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -0.9015    0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3266   -0.5556    2.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8927    1.0416    1.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2396    0.8189    2.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0766    1.0736   -0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8301    0.7093    0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7905   -2.3593    1.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1237   -1.4830    3.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304   -2.1510    4.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8107   -3.2735    3.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795   -3.4117    1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9490   -3.9167    0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4961   -2.9050   -1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9246   -2.1566   -2.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2390   -1.1901   -1.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5646   -2.8487   -2.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5207   -4.5296   -1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4192   -4.8733    0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7779   -4.5461   -1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0733   -0.6039   -1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2662   -0.9978    1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1444    0.7521   -2.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2777    0.3825   -3.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1433   -0.8923   -2.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6095    1.2822   -2.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6716   -2.2288   -2.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4119   -2.2417   -1.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280   -1.2657   -1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700   -2.4571   -3.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5209   -1.2444   -4.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0663   -3.0100   -4.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4538   -2.7967    0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5534   -5.4630   -0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3000   -5.6482   -0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2019   -4.8818    1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100   -2.6725   -1.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4155   -4.7680   -1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9812   -3.5798   -0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8169   -2.5188    1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4993   -4.2072    1.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5448   -2.9019    2.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₀H₇₁NO₁₂

Average Mass

758.0030 Da

Monoisotopic Mass

757.49763 Da

IUPAC Name

(3R,4S,5S,6R,7R,9R,11R,12S,13R,14R)-14-cyclopentyl-6-{[(2R,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-7,12-dihydroxy-4-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1(C)CC(O[C@H]2[C@H](C)[C@@H](OC3OC(C)CC(C3O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)[C@@H]2C)C2CCCC2)OC(C)C1O

InChI Identifier

InChI=1S/C40H71NO12/c1-20-18-39(8,47)36(53-38-32(44)28(41(10)11)17-21(2)49-38)24(5)33(51-29-19-40(9,48-12)35(45)26(7)50-29)25(6)37(46)52-34(27-15-13-14-16-27)23(4)31(43)22(3)30(20)42/h20-29,31-36,38,43-45,47H,13-19H2,1-12H3/t20-,21?,22+,23-,24+,25-,26?,28?,29?,31-,32?,33+,34+,35?,36-,38?,39-,40?/m1/s1

InChI Key

GKJQBFZXGVSLLG-NLQFPUDDSA-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
Saccharopolyspora erythraea	NPAtlas	9918396

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	3.26	ALOGPS
logP	4.28	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	12.61	ChemAxon
pKa (Strongest Basic)	8.38	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	173.68 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	196.59 m³·mol⁻¹	ChemAxon
Polarizability	83.52 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA013674

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78445536

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586884

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 13-Cyclopentyl-13-desmethyl-erythromycin (NP0023921)

MOL for NP0023921 (13-Cyclopentyl-13-desmethyl-erythromycin)

3D MOL for NP0023921 (13-Cyclopentyl-13-desmethyl-erythromycin)

3D SDF for NP0023921 (13-Cyclopentyl-13-desmethyl-erythromycin)

3D-SDF for NP0023921 (13-Cyclopentyl-13-desmethyl-erythromycin)

PDB for NP0023921 (13-Cyclopentyl-13-desmethyl-erythromycin)

3D PDB for NP0023921 (13-Cyclopentyl-13-desmethyl-erythromycin)

SMILES for NP0023921 (13-Cyclopentyl-13-desmethyl-erythromycin)

INCHI for NP0023921 (13-Cyclopentyl-13-desmethyl-erythromycin)

Structure for NP0023921 (13-Cyclopentyl-13-desmethyl-erythromycin)

3D Structure for NP0023921 (13-Cyclopentyl-13-desmethyl-erythromycin)