NP-MRD: Showing NP-Card for Gymnopeptide A (NP0015405)

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Record Information

Version

1.0

Created at

2021-01-06 00:35:50 UTC

Updated at

2021-07-15 17:19:51 UTC

NP-MRD ID

NP0015405

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Gymnopeptide A

Provided By

NPAtlas

Description

Gymnopeptide A is found in Gymnopus fusipes. It was first documented in 2016 (PMID: 27194202). Based on a literature review very few articles have been published on (3S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S,51S,54S)-11,17,23,29,35,41,47,53-octahydroxy-33-(hydroxymethyl)-1,4,7,13,15,19,25,31,37,39,43,45,49,54-tetradecamethyl-3,9,12,18,21,24,27,30,36,42,51-undecakis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52-octadecaazacyclotetrapentaconta-10,16,22,28,34,40,46,52-octaene-2,5,8,14,20,26,32,38,44,50-decone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107103D          

271271  0  0  0  0            999 V2000
    8.2349    7.7089    0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5321    6.5068    1.4638 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7663    6.9423    2.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4596    5.4315    1.4137 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2360    4.9322    0.0746 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1187    4.0491   -0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6000    4.3842   -1.7184 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5850    2.7208   -0.0729 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9617    2.8889    0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    1.8378   -1.2246 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1352    1.8505   -1.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4792    1.0298   -1.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7062    1.2751   -3.0429 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3044   -0.0441   -1.2282 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7543    0.2300   -1.0642 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4805   -0.9996   -0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5188    0.7351   -2.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0389   -1.2713   -1.9688 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8939   -1.5636   -3.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0143   -2.1995   -1.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4099   -2.7889   -2.6615 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5149   -2.6079   -0.3509 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8200   -3.9950   -0.0529 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0659   -4.4423   -0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1642   -4.9010    0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9015   -5.4498    1.6955 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7451   -5.3748    0.7644 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3159   -5.9394   -0.5742 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2416   -7.1193   -0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1417   -4.9655   -1.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8500   -4.4141    1.3351 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5971   -4.5649    1.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4287   -4.1372    3.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3687   -5.1703    1.3746 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2904   -4.1030    1.4845 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7767   -2.9159    0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0321   -3.6530    2.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493   -6.3550    2.1296 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2269   -7.0986    2.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8003   -6.8730    2.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5900   -7.2256    3.6654 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6236   -7.0838    1.5452 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1772   -8.2833    1.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0095   -7.2439    0.1928 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2330   -7.3536   -0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3395   -6.4351   -1.8768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7315   -8.4380   -1.2836 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0116   -9.6565   -1.8433 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0164  -10.2248   -0.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9568  -10.8029   -2.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6861   -7.9362   -2.2678 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1756   -7.8040   -3.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0061   -7.5637   -2.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7020   -7.2469   -3.1071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7639   -7.4730   -0.7755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7789   -8.5608   -0.8061 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0163   -9.8935   -0.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6868   -8.5318   -2.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3069   -6.1302   -0.6954 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6050   -5.6889   -0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1582   -5.0312   -1.3915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4499   -5.8570    0.7735 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7185   -6.5885    0.5427 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7050   -6.0511   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2918   -7.1025    1.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4337   -4.7561    1.7096 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2622   -5.1964    3.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4714   -3.3760    1.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3183   -2.8414    2.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3451   -2.3038    1.1379 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6991   -2.2232    1.7795 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6449   -2.0337    3.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6158   -3.3452    1.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4676   -2.0956   -0.2746 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2789   -0.9528   -1.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5086   -0.9664   -2.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9426    0.3764   -0.7539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1997    0.4524   -1.5803 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1751   -0.6901   -1.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0194    1.7141   -1.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0296    1.4549   -1.0573 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9310    1.8063   -2.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2074    2.1715   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9326    2.2680   -0.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6330    2.8441    1.0683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0370    3.2898    1.1418 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2444    3.8009    2.4386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6594    3.9068    1.3618 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7969    5.2427    1.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5735    5.6268    2.8376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1549    6.3982    0.7412 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5604    6.8932    0.9938 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9385    8.0742    0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6782    7.3651    2.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8148    6.2442   -0.6436 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7583    5.6133   -1.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5718    6.6775   -1.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0701    5.9370   -2.1021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8681    7.9367   -0.7555 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7372    9.1178   -1.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6486    8.0331   -1.5320 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3521    8.2762   -1.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4419    7.4564   -1.4964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8361    9.3680   -0.2463 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7843   10.5049   -0.0404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0993   11.5256    0.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1335   11.2713   -1.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4224    9.8373   -0.8540 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197   10.0126   -2.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5945   10.1231   -0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3125   11.1325   -0.4719 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1175    9.3641    1.0418 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6027    9.9545    2.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    9.5221    1.1237 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4974    8.5311    1.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2814    8.7277    2.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6882    7.2322    0.7490 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9894    6.1709    1.6852 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8156    5.4378    2.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2501    5.7763    2.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3784    5.6999    3.4459 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8251    7.3723   -0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6331    8.4883    1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2131    8.1913    0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4888    6.0857    1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7731    7.4234    3.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0404    7.7110    3.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7909    6.0710    3.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9490    4.5498    1.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3629    5.2424   -0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9481    2.3509    0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0084    3.7832    1.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2391    2.0221    1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7222    3.0590   -0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5928    2.7830   -1.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5337    1.0069   -1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3129    1.8291   -2.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9446   -0.3107   -0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9030    1.0015   -0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9053   -0.8253    0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3625   -1.2591   -1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7933   -1.8464   -0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1227   -0.0536   -2.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3550    1.4408   -1.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9881    1.3243   -2.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3774   -2.3232   -3.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8360   -2.0405   -2.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0729   -0.6955   -3.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4714   -2.3141   -0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0831   -2.0093    0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8667   -4.0058   -0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1770   -3.9763   -1.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1594   -5.5098   -0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7546   -6.3336    1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -6.4687   -0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7065   -7.8234   -1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1329   -6.7824   -1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210   -7.6677   -0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9962   -5.0845   -2.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1720   -5.1040   -2.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1439   -3.9429   -1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1982   -3.3955    1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4504   -5.4022    0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3530   -4.4334    0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1892   -2.7645   -0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8279   -3.0714    0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7034   -1.9693    1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1628   -4.4531    3.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9363   -3.3861    2.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5528   -2.7176    3.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9871   -6.3965    3.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6582   -7.5994    1.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9833   -7.7725    3.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571   -6.2018    1.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2744   -8.1329    1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

271271  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307042107103D          

271271  0  0  0  0            999 V2000
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   -7.2145    8.8971    0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8783    7.8796   -0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9673    8.4225    0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6559    7.8936    2.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8959    8.0558    2.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7749    6.4656    3.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7760    5.5351   -1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7693    6.1384   -2.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3696    4.5746   -1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7247    7.8582    0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3193    9.6212   -2.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7425    8.7545   -1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8034    9.8998   -0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8088    7.8897   -2.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6097    8.9451    0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6436   10.1478    0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1372   11.8670    0.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   11.0996    1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8007   12.4035    1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5466   12.1869   -1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1748   10.6795   -2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1992   11.6230   -1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2945    9.3534   -2.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4027    9.8212   -2.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1836   11.0864   -2.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7970    8.3113    1.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844    9.8792    3.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    9.5316    2.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4560   11.0351    2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9256   10.4905    0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4481    7.4024   -0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7512    6.9650    0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9912    5.2661    3.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383    4.5054    1.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8924    6.0450    2.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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119270  1  0  0  0  0
119271  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0015405

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C84H150N18O19/c1-40(2)58-80(117)93(27)37-56(104)85-51(23)76(113)97(31)62(44(9)10)70(107)86-52(24)77(114)98(32)64(46(13)14)72(109)88-55(39-103)79(116)100(34)66(48(17)18)74(111)91-61(43(7)8)83(120)102(36)67(49(19)20)75(112)92-60(42(5)6)82(119)101(35)63(45(11)12)71(108)87-53(25)78(115)99(33)65(47(15)16)73(110)90-59(41(3)4)81(118)94(28)38-57(105)96(30)68(50(21)22)84(121)95(29)54(26)69(106)89-58/h40-55,58-68,103H,37-39H2,1-36H3,(H,85,104)(H,86,107)(H,87,108)(H,88,109)(H,89,106)(H,90,110)(H,91,111)(H,92,112)/t51-,52-,53-,54-,55-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-/m0/s1

> <INCHI_KEY>
UKMCVIMJRQDJCZ-XBELMMIXSA-N

> <FORMULA>
C84H150N18O19

> <MOLECULAR_WEIGHT>
1716.231

> <EXACT_MASS>
1715.132464682

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
271

> <JCHEM_AVERAGE_POLARIZABILITY>
188.9726033919565

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,9S,12S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,51S,54S)-33-(hydroxymethyl)-1,4,7,13,15,19,25,31,37,39,43,45,49,54-tetradecamethyl-3,9,12,18,21,24,27,30,36,42,51-undecakis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52-octadecaazacyclotetrapentacontan-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53-octadecone

> <JCHEM_LOGP>
0.1574276880000065

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.76707611245119

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.410756603160102

> <JCHEM_POLAR_SURFACE_AREA>
456.12999999999994

> <JCHEM_REFRACTIVITY>
451.8277

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,9S,12S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,51S,54S)-33-(hydroxymethyl)-3,9,12,18,21,24,27,30,36,42,51-undecaisopropyl-1,4,7,13,15,19,25,31,37,39,43,45,49,54-tetradecamethyl-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52-octadecaazacyclotetrapentacontan-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53-octadecone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

271271  0  0  0  0  0  0  0  0999 V2000
    8.2349    7.7089    0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5321    6.5068    1.4638 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7663    6.9423    2.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4596    5.4315    1.4137 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2360    4.9322    0.0746 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1187    4.0491   -0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6000    4.3842   -1.7184 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5850    2.7208   -0.0729 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9617    2.8889    0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    1.8378   -1.2246 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1352    1.8505   -1.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4792    1.0298   -1.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7062    1.2751   -3.0429 O   0  0  0  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       8.235   7.709   0.636  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.532   6.507   1.464  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.766   6.942   2.893  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.460   5.431   1.414  0.00  0.00           C+0
HETATM    5  N   UNK     0       7.236   4.932   0.075  0.00  0.00           N+0
HETATM    6  C   UNK     0       8.119   4.049  -0.570  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.600   4.384  -1.718  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.585   2.721  -0.073  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.962   2.889   0.463  0.00  0.00           C+0
HETATM   10  N   UNK     0       8.487   1.838  -1.225  0.00  0.00           N+0
HETATM   11  C   UNK     0       7.135   1.851  -1.846  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.479   1.030  -1.792  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.706   1.275  -3.043  0.00  0.00           O+0
HETATM   14  C   UNK     0      10.304  -0.044  -1.228  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.754   0.230  -1.064  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.480  -1.000  -0.495  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.519   0.735  -2.222  0.00  0.00           C+0
HETATM   18  N   UNK     0      10.039  -1.271  -1.969  0.00  0.00           N+0
HETATM   19  C   UNK     0      10.894  -1.564  -3.108  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.014  -2.200  -1.689  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.410  -2.789  -2.662  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.515  -2.608  -0.351  0.00  0.00           C+0
HETATM   23  N   UNK     0       8.820  -3.995  -0.053  0.00  0.00           N+0
HETATM   24  C   UNK     0      10.066  -4.442  -0.722  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.164  -4.901   0.760  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.902  -5.450   1.696  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.745  -5.375   0.764  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.316  -5.939  -0.574  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.242  -7.119  -0.945  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.142  -4.965  -1.671  0.00  0.00           C+0
HETATM   31  N   UNK     0       5.850  -4.414   1.335  0.00  0.00           N+0
HETATM   32  C   UNK     0       4.597  -4.565   1.940  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.429  -4.137   3.148  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.369  -5.170   1.375  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.290  -4.103   1.484  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.777  -2.916   0.684  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.032  -3.653   2.884  0.00  0.00           C+0
HETATM   38  N   UNK     0       3.049  -6.355   2.130  0.00  0.00           N+0
HETATM   39  C   UNK     0       4.227  -7.099   2.627  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.800  -6.873   2.452  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.590  -7.226   3.665  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.624  -7.084   1.545  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.177  -8.283   1.997  0.00  0.00           C+0
HETATM   44  N   UNK     0       1.010  -7.244   0.193  0.00  0.00           N+0
HETATM   45  C   UNK     0       0.233  -7.354  -0.965  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.340  -6.435  -1.877  0.00  0.00           O+0
HETATM   47  C   UNK     0      -0.732  -8.438  -1.284  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.012  -9.656  -1.843  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.016 -10.225  -0.890  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.957 -10.803  -2.148  0.00  0.00           C+0
HETATM   51  N   UNK     0      -1.686  -7.936  -2.268  0.00  0.00           N+0
HETATM   52  C   UNK     0      -1.176  -7.804  -3.650  0.00  0.00           C+0
HETATM   53  C   UNK     0      -3.006  -7.564  -2.064  0.00  0.00           C+0
HETATM   54  O   UNK     0      -3.702  -7.247  -3.107  0.00  0.00           O+0
HETATM   55  C   UNK     0      -3.764  -7.473  -0.776  0.00  0.00           C+0
HETATM   56  C   UNK     0      -4.779  -8.561  -0.806  0.00  0.00           C+0
HETATM   57  C   UNK     0      -4.016  -9.893  -0.924  0.00  0.00           C+0
HETATM   58  C   UNK     0      -5.687  -8.532  -2.009  0.00  0.00           C+0
HETATM   59  N   UNK     0      -4.307  -6.130  -0.695  0.00  0.00           N+0
HETATM   60  C   UNK     0      -5.605  -5.689  -0.435  0.00  0.00           C+0
HETATM   61  O   UNK     0      -6.158  -5.031  -1.391  0.00  0.00           O+0
HETATM   62  C   UNK     0      -6.450  -5.857   0.774  0.00  0.00           C+0
HETATM   63  C   UNK     0      -7.718  -6.588   0.543  0.00  0.00           C+0
HETATM   64  C   UNK     0      -8.705  -6.051  -0.417  0.00  0.00           C+0
HETATM   65  C   UNK     0      -8.292  -7.103   1.844  0.00  0.00           C+0
HETATM   66  N   UNK     0      -6.434  -4.756   1.710  0.00  0.00           N+0
HETATM   67  C   UNK     0      -6.262  -5.196   3.139  0.00  0.00           C+0
HETATM   68  C   UNK     0      -6.471  -3.376   1.585  0.00  0.00           C+0
HETATM   69  O   UNK     0      -5.318  -2.841   2.024  0.00  0.00           O+0
HETATM   70  C   UNK     0      -7.345  -2.304   1.138  0.00  0.00           C+0
HETATM   71  C   UNK     0      -8.699  -2.223   1.780  0.00  0.00           C+0
HETATM   72  C   UNK     0      -8.645  -2.034   3.278  0.00  0.00           C+0
HETATM   73  C   UNK     0      -9.616  -3.345   1.387  0.00  0.00           C+0
HETATM   74  N   UNK     0      -7.468  -2.096  -0.275  0.00  0.00           N+0
HETATM   75  C   UNK     0      -7.279  -0.953  -1.045  0.00  0.00           C+0
HETATM   76  O   UNK     0      -6.509  -0.966  -2.079  0.00  0.00           O+0
HETATM   77  C   UNK     0      -7.943   0.376  -0.754  0.00  0.00           C+0
HETATM   78  C   UNK     0      -9.200   0.452  -1.580  0.00  0.00           C+0
HETATM   79  C   UNK     0     -10.175  -0.690  -1.258  0.00  0.00           C+0
HETATM   80  C   UNK     0     -10.019   1.714  -1.293  0.00  0.00           C+0
HETATM   81  N   UNK     0      -7.030   1.455  -1.057  0.00  0.00           N+0
HETATM   82  C   UNK     0      -6.931   1.806  -2.488  0.00  0.00           C+0
HETATM   83  C   UNK     0      -6.207   2.172  -0.181  0.00  0.00           C+0
HETATM   84  O   UNK     0      -4.933   2.268  -0.477  0.00  0.00           O+0
HETATM   85  C   UNK     0      -6.633   2.844   1.068  0.00  0.00           C+0
HETATM   86  C   UNK     0      -8.037   3.290   1.142  0.00  0.00           C+0
HETATM   87  O   UNK     0      -8.244   3.801   2.439  0.00  0.00           O+0
HETATM   88  N   UNK     0      -5.659   3.907   1.362  0.00  0.00           N+0
HETATM   89  C   UNK     0      -5.797   5.243   1.604  0.00  0.00           C+0
HETATM   90  O   UNK     0      -5.574   5.627   2.838  0.00  0.00           O+0
HETATM   91  C   UNK     0      -6.155   6.398   0.741  0.00  0.00           C+0
HETATM   92  C   UNK     0      -7.560   6.893   0.994  0.00  0.00           C+0
HETATM   93  C   UNK     0      -7.939   8.074   0.139  0.00  0.00           C+0
HETATM   94  C   UNK     0      -7.678   7.365   2.441  0.00  0.00           C+0
HETATM   95  N   UNK     0      -5.815   6.244  -0.644  0.00  0.00           N+0
HETATM   96  C   UNK     0      -6.758   5.613  -1.545  0.00  0.00           C+0
HETATM   97  C   UNK     0      -4.572   6.678  -1.197  0.00  0.00           C+0
HETATM   98  O   UNK     0      -4.070   5.937  -2.102  0.00  0.00           O+0
HETATM   99  C   UNK     0      -3.868   7.937  -0.756  0.00  0.00           C+0
HETATM  100  C   UNK     0      -4.737   9.118  -1.187  0.00  0.00           C+0
HETATM  101  N   UNK     0      -2.649   8.033  -1.532  0.00  0.00           N+0
HETATM  102  C   UNK     0      -1.352   8.276  -1.107  0.00  0.00           C+0
HETATM  103  O   UNK     0      -0.442   7.456  -1.496  0.00  0.00           O+0
HETATM  104  C   UNK     0      -0.836   9.368  -0.246  0.00  0.00           C+0
HETATM  105  C   UNK     0      -1.784  10.505  -0.040  0.00  0.00           C+0
HETATM  106  C   UNK     0      -1.099  11.526   0.885  0.00  0.00           C+0
HETATM  107  C   UNK     0      -2.134  11.271  -1.282  0.00  0.00           C+0
HETATM  108  N   UNK     0       0.422   9.837  -0.854  0.00  0.00           N+0
HETATM  109  C   UNK     0       0.420  10.013  -2.294  0.00  0.00           C+0
HETATM  110  C   UNK     0       1.595  10.123  -0.125  0.00  0.00           C+0
HETATM  111  O   UNK     0       2.313  11.133  -0.472  0.00  0.00           O+0
HETATM  112  C   UNK     0       2.118   9.364   1.042  0.00  0.00           C+0
HETATM  113  C   UNK     0       1.603   9.954   2.365  0.00  0.00           C+0
HETATM  114  N   UNK     0       3.558   9.522   1.124  0.00  0.00           N+0
HETATM  115  C   UNK     0       4.497   8.531   1.454  0.00  0.00           C+0
HETATM  116  O   UNK     0       5.281   8.728   2.448  0.00  0.00           O+0
HETATM  117  C   UNK     0       4.688   7.232   0.749  0.00  0.00           C+0
HETATM  118  N   UNK     0       4.989   6.171   1.685  0.00  0.00           N+0
HETATM  119  C   UNK     0       3.816   5.438   2.197  0.00  0.00           C+0
HETATM  120  C   UNK     0       6.250   5.776   2.159  0.00  0.00           C+0
HETATM  121  O   UNK     0       6.378   5.700   3.446  0.00  0.00           O+0
HETATM  122  H   UNK     0       7.825   7.372  -0.360  0.00  0.00           H+0
HETATM  123  H   UNK     0       7.633   8.488   1.099  0.00  0.00           H+0
HETATM  124  H   UNK     0       9.213   8.191   0.363  0.00  0.00           H+0
HETATM  125  H   UNK     0       9.489   6.086   1.099  0.00  0.00           H+0
HETATM  126  H   UNK     0       9.773   7.423   3.003  0.00  0.00           H+0
HETATM  127  H   UNK     0       8.040   7.711   3.226  0.00  0.00           H+0
HETATM  128  H   UNK     0       8.791   6.071   3.589  0.00  0.00           H+0
HETATM  129  H   UNK     0       7.949   4.550   1.944  0.00  0.00           H+0
HETATM  130  H   UNK     0       6.363   5.242  -0.477  0.00  0.00           H+0
HETATM  131  H   UNK     0       7.948   2.351   0.767  0.00  0.00           H+0
HETATM  132  H   UNK     0      10.008   3.783   1.103  0.00  0.00           H+0
HETATM  133  H   UNK     0      10.239   2.022   1.114  0.00  0.00           H+0
HETATM  134  H   UNK     0      10.722   3.059  -0.340  0.00  0.00           H+0
HETATM  135  H   UNK     0       6.593   2.783  -1.633  0.00  0.00           H+0
HETATM  136  H   UNK     0       6.534   1.007  -1.492  0.00  0.00           H+0
HETATM  137  H   UNK     0       7.313   1.829  -2.937  0.00  0.00           H+0
HETATM  138  H   UNK     0       9.945  -0.311  -0.173  0.00  0.00           H+0
HETATM  139  H   UNK     0      11.903   1.002  -0.237  0.00  0.00           H+0
HETATM  140  H   UNK     0      12.905  -0.825   0.502  0.00  0.00           H+0
HETATM  141  H   UNK     0      13.363  -1.259  -1.152  0.00  0.00           H+0
HETATM  142  H   UNK     0      11.793  -1.846  -0.416  0.00  0.00           H+0
HETATM  143  H   UNK     0      13.123  -0.054  -2.760  0.00  0.00           H+0
HETATM  144  H   UNK     0      13.355   1.441  -1.877  0.00  0.00           H+0
HETATM  145  H   UNK     0      11.988   1.324  -2.968  0.00  0.00           H+0
HETATM  146  H   UNK     0      10.377  -2.323  -3.768  0.00  0.00           H+0
HETATM  147  H   UNK     0      11.836  -2.041  -2.826  0.00  0.00           H+0
HETATM  148  H   UNK     0      11.073  -0.696  -3.763  0.00  0.00           H+0
HETATM  149  H   UNK     0       7.471  -2.314  -0.198  0.00  0.00           H+0
HETATM  150  H   UNK     0       9.083  -2.009   0.430  0.00  0.00           H+0
HETATM  151  H   UNK     0      10.867  -4.006  -0.059  0.00  0.00           H+0
HETATM  152  H   UNK     0      10.177  -3.976  -1.711  0.00  0.00           H+0
HETATM  153  H   UNK     0      10.159  -5.510  -0.844  0.00  0.00           H+0
HETATM  154  H   UNK     0       6.755  -6.334   1.414  0.00  0.00           H+0
HETATM  155  H   UNK     0       5.321  -6.469  -0.453  0.00  0.00           H+0
HETATM  156  H   UNK     0       6.707  -7.823  -1.638  0.00  0.00           H+0
HETATM  157  H   UNK     0       8.133  -6.782  -1.496  0.00  0.00           H+0
HETATM  158  H   UNK     0       7.421  -7.668  -0.022  0.00  0.00           H+0
HETATM  159  H   UNK     0       6.996  -5.085  -2.380  0.00  0.00           H+0
HETATM  160  H   UNK     0       5.172  -5.104  -2.234  0.00  0.00           H+0
HETATM  161  H   UNK     0       6.144  -3.943  -1.300  0.00  0.00           H+0
HETATM  162  H   UNK     0       6.198  -3.396   1.312  0.00  0.00           H+0
HETATM  163  H   UNK     0       3.450  -5.402   0.318  0.00  0.00           H+0
HETATM  164  H   UNK     0       1.353  -4.433   0.980  0.00  0.00           H+0
HETATM  165  H   UNK     0       2.189  -2.765  -0.252  0.00  0.00           H+0
HETATM  166  H   UNK     0       3.828  -3.071   0.344  0.00  0.00           H+0
HETATM  167  H   UNK     0       2.703  -1.969   1.255  0.00  0.00           H+0
HETATM  168  H   UNK     0       2.163  -4.453   3.641  0.00  0.00           H+0
HETATM  169  H   UNK     0       0.936  -3.386   2.947  0.00  0.00           H+0
HETATM  170  H   UNK     0       2.553  -2.718   3.164  0.00  0.00           H+0
HETATM  171  H   UNK     0       4.987  -6.396   3.013  0.00  0.00           H+0
HETATM  172  H   UNK     0       4.658  -7.599   1.736  0.00  0.00           H+0
HETATM  173  H   UNK     0       3.983  -7.773   3.451  0.00  0.00           H+0
HETATM  174  H   UNK     0      -0.057  -6.202   1.745  0.00  0.00           H+0
HETATM  175  H   UNK     0      -1.274  -8.133   1.892  0.00  0.00           H+0
HETATM  176  H   UNK     0       0.176  -9.245   1.637  0.00  0.00           H+0
HETATM  177  H   UNK     0      -0.033  -8.329   3.123  0.00  0.00           H+0
HETATM  178  H   UNK     0       2.073  -7.271   0.021  0.00  0.00           H+0
HETATM  179  H   UNK     0      -1.320  -8.737  -0.401  0.00  0.00           H+0
HETATM  180  H   UNK     0       0.524  -9.386  -2.778  0.00  0.00           H+0
HETATM  181  H   UNK     0       1.629  -9.523  -0.342  0.00  0.00           H+0
HETATM  182  H   UNK     0       0.550 -10.908  -0.146  0.00  0.00           H+0
HETATM  183  H   UNK     0       1.725 -10.847  -1.504  0.00  0.00           H+0
HETATM  184  H   UNK     0      -1.433 -11.121  -1.198  0.00  0.00           H+0
HETATM  185  H   UNK     0      -1.648 -10.593  -2.958  0.00  0.00           H+0
HETATM  186  H   UNK     0      -0.278 -11.672  -2.407  0.00  0.00           H+0
HETATM  187  H   UNK     0      -1.493  -8.649  -4.289  0.00  0.00           H+0
HETATM  188  H   UNK     0      -1.648  -6.902  -4.123  0.00  0.00           H+0
HETATM  189  H   UNK     0      -0.079  -7.747  -3.690  0.00  0.00           H+0
HETATM  190  H   UNK     0      -3.089  -7.658   0.089  0.00  0.00           H+0
HETATM  191  H   UNK     0      -5.367  -8.675   0.101  0.00  0.00           H+0
HETATM  192  H   UNK     0      -4.811 -10.689  -0.769  0.00  0.00           H+0
HETATM  193  H   UNK     0      -3.711 -10.005  -1.959  0.00  0.00           H+0
HETATM  194  H   UNK     0      -3.282 -10.038  -0.142  0.00  0.00           H+0
HETATM  195  H   UNK     0      -5.216  -9.107  -2.850  0.00  0.00           H+0
HETATM  196  H   UNK     0      -6.645  -9.029  -1.733  0.00  0.00           H+0
HETATM  197  H   UNK     0      -5.901  -7.543  -2.407  0.00  0.00           H+0
HETATM  198  H   UNK     0      -3.535  -5.395  -0.892  0.00  0.00           H+0
HETATM  199  H   UNK     0      -5.839  -6.706   1.320  0.00  0.00           H+0
HETATM  200  H   UNK     0      -7.411  -7.597   0.040  0.00  0.00           H+0
HETATM  201  H   UNK     0      -8.994  -6.785  -1.243  0.00  0.00           H+0
HETATM  202  H   UNK     0      -9.681  -5.919   0.135  0.00  0.00           H+0
HETATM  203  H   UNK     0      -8.486  -5.130  -0.930  0.00  0.00           H+0
HETATM  204  H   UNK     0      -9.289  -7.606   1.660  0.00  0.00           H+0
HETATM  205  H   UNK     0      -7.622  -7.873   2.293  0.00  0.00           H+0
HETATM  206  H   UNK     0      -8.489  -6.341   2.597  0.00  0.00           H+0
HETATM  207  H   UNK     0      -7.068  -4.936   3.788  0.00  0.00           H+0
HETATM  208  H   UNK     0      -5.267  -4.779   3.490  0.00  0.00           H+0
HETATM  209  H   UNK     0      -6.114  -6.288   3.201  0.00  0.00           H+0
HETATM  210  H   UNK     0      -6.905  -1.281   1.487  0.00  0.00           H+0
HETATM  211  H   UNK     0      -9.266  -1.304   1.436  0.00  0.00           H+0
HETATM  212  H   UNK     0      -8.198  -2.849   3.835  0.00  0.00           H+0
HETATM  213  H   UNK     0      -8.165  -1.049   3.438  0.00  0.00           H+0
HETATM  214  H   UNK     0      -9.697  -1.932   3.632  0.00  0.00           H+0
HETATM  215  H   UNK     0      -9.676  -3.452   0.288  0.00  0.00           H+0
HETATM  216  H   UNK     0      -9.311  -4.295   1.821  0.00  0.00           H+0
HETATM  217  H   UNK     0     -10.641  -3.126   1.801  0.00  0.00           H+0
HETATM  218  H   UNK     0      -7.743  -2.969  -0.824  0.00  0.00           H+0
HETATM  219  H   UNK     0      -8.162   0.341   0.313  0.00  0.00           H+0
HETATM  220  H   UNK     0      -9.031   0.410  -2.659  0.00  0.00           H+0
HETATM  221  H   UNK     0     -10.686  -0.552  -0.311  0.00  0.00           H+0
HETATM  222  H   UNK     0     -10.944  -0.760  -2.067  0.00  0.00           H+0
HETATM  223  H   UNK     0      -9.585  -1.612  -1.241  0.00  0.00           H+0
HETATM  224  H   UNK     0      -9.419   2.616  -1.383  0.00  0.00           H+0
HETATM  225  H   UNK     0     -10.448   1.676  -0.274  0.00  0.00           H+0
HETATM  226  H   UNK     0     -10.918   1.719  -1.969  0.00  0.00           H+0
HETATM  227  H   UNK     0      -7.184   0.975  -3.148  0.00  0.00           H+0
HETATM  228  H   UNK     0      -5.856   2.110  -2.677  0.00  0.00           H+0
HETATM  229  H   UNK     0      -7.510   2.713  -2.737  0.00  0.00           H+0
HETATM  230  H   UNK     0      -6.524   2.033   1.861  0.00  0.00           H+0
HETATM  231  H   UNK     0      -8.437   3.895   0.345  0.00  0.00           H+0
HETATM  232  H   UNK     0      -8.689   2.359   1.158  0.00  0.00           H+0
HETATM  233  H   UNK     0      -8.985   4.462   2.444  0.00  0.00           H+0
HETATM  234  H   UNK     0      -4.662   3.494   1.399  0.00  0.00           H+0
HETATM  235  H   UNK     0      -5.520   7.309   1.064  0.00  0.00           H+0
HETATM  236  H   UNK     0      -8.347   6.146   0.862  0.00  0.00           H+0
HETATM  237  H   UNK     0      -7.215   8.897   0.335  0.00  0.00           H+0
HETATM  238  H   UNK     0      -7.878   7.880  -0.947  0.00  0.00           H+0
HETATM  239  H   UNK     0      -8.967   8.422   0.340  0.00  0.00           H+0
HETATM  240  H   UNK     0      -8.656   7.894   2.506  0.00  0.00           H+0
HETATM  241  H   UNK     0      -6.896   8.056   2.747  0.00  0.00           H+0
HETATM  242  H   UNK     0      -7.775   6.466   3.102  0.00  0.00           H+0
HETATM  243  H   UNK     0      -7.776   5.535  -1.170  0.00  0.00           H+0
HETATM  244  H   UNK     0      -6.769   6.138  -2.534  0.00  0.00           H+0
HETATM  245  H   UNK     0      -6.370   4.575  -1.766  0.00  0.00           H+0
HETATM  246  H   UNK     0      -3.725   7.858   0.315  0.00  0.00           H+0
HETATM  247  H   UNK     0      -4.319   9.621  -2.105  0.00  0.00           H+0
HETATM  248  H   UNK     0      -5.742   8.755  -1.540  0.00  0.00           H+0
HETATM  249  H   UNK     0      -4.803   9.900  -0.412  0.00  0.00           H+0
HETATM  250  H   UNK     0      -2.809   7.890  -2.578  0.00  0.00           H+0
HETATM  251  H   UNK     0      -0.610   8.945   0.747  0.00  0.00           H+0
HETATM  252  H   UNK     0      -2.644  10.148   0.535  0.00  0.00           H+0
HETATM  253  H   UNK     0      -0.137  11.867   0.495  0.00  0.00           H+0
HETATM  254  H   UNK     0      -1.003  11.100   1.903  0.00  0.00           H+0
HETATM  255  H   UNK     0      -1.801  12.403   1.017  0.00  0.00           H+0
HETATM  256  H   UNK     0      -1.547  12.187  -1.345  0.00  0.00           H+0
HETATM  257  H   UNK     0      -2.175  10.680  -2.195  0.00  0.00           H+0
HETATM  258  H   UNK     0      -3.199  11.623  -1.120  0.00  0.00           H+0
HETATM  259  H   UNK     0      -0.295   9.353  -2.826  0.00  0.00           H+0
HETATM  260  H   UNK     0       1.403   9.821  -2.769  0.00  0.00           H+0
HETATM  261  H   UNK     0       0.184  11.086  -2.567  0.00  0.00           H+0
HETATM  262  H   UNK     0       1.797   8.311   1.049  0.00  0.00           H+0
HETATM  263  H   UNK     0       2.384   9.879   3.153  0.00  0.00           H+0
HETATM  264  H   UNK     0       0.647   9.532   2.659  0.00  0.00           H+0
HETATM  265  H   UNK     0       1.456  11.035   2.161  0.00  0.00           H+0
HETATM  266  H   UNK     0       3.926  10.491   0.920  0.00  0.00           H+0
HETATM  267  H   UNK     0       5.448   7.402  -0.019  0.00  0.00           H+0
HETATM  268  H   UNK     0       3.751   6.965   0.173  0.00  0.00           H+0
HETATM  269  H   UNK     0       3.991   5.266   3.284  0.00  0.00           H+0
HETATM  270  H   UNK     0       3.638   4.505   1.667  0.00  0.00           H+0
HETATM  271  H   UNK     0       2.892   6.045   2.124  0.00  0.00           H+0
CONECT    1    2  122  123  124                                             
CONECT    2    1    3    4  125                                             
CONECT    3    2  126  127  128                                             
CONECT    4    2    5  120  129                                             
CONECT    5    4    6  130                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10  131                                             
CONECT    9    8  132  133  134                                             
CONECT   10    8   11   12                                                  
CONECT   11   10  135  136  137                                             
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   18  138                                             
CONECT   15   14   16   17  139                                             
CONECT   16   15  140  141  142                                             
CONECT   17   15  143  144  145                                             
CONECT   18   14   19   20                                                  
CONECT   19   18  146  147  148                                             
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23  149  150                                             
CONECT   23   22   24   25                                                  
CONECT   24   23  151  152  153                                             
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   31  154                                             
CONECT   28   27   29   30  155                                             
CONECT   29   28  156  157  158                                             
CONECT   30   28  159  160  161                                             
CONECT   31   27   32  162                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   38  163                                             
CONECT   35   34   36   37  164                                             
CONECT   36   35  165  166  167                                             
CONECT   37   35  168  169  170                                             
CONECT   38   34   39   40                                                  
CONECT   39   38  171  172  173                                             
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44  174                                             
CONECT   43   42  175  176  177                                             
CONECT   44   42   45  178                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   51  179                                             
CONECT   48   47   49   50  180                                             
CONECT   49   48  181  182  183                                             
CONECT   50   48  184  185  186                                             
CONECT   51   47   52   53                                                  
CONECT   52   51  187  188  189                                             
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   59  190                                             
CONECT   56   55   57   58  191                                             
CONECT   57   56  192  193  194                                             
CONECT   58   56  195  196  197                                             
CONECT   59   55   60  198                                                  
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   66  199                                             
CONECT   63   62   64   65  200                                             
CONECT   64   63  201  202  203                                             
CONECT   65   63  204  205  206                                             
CONECT   66   62   67   68                                                  
CONECT   67   66  207  208  209                                             
CONECT   68   66   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71   74  210                                             
CONECT   71   70   72   73  211                                             
CONECT   72   71  212  213  214                                             
CONECT   73   71  215  216  217                                             
CONECT   74   70   75  218                                                  
CONECT   75   74   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75   78   81  219                                             
CONECT   78   77   79   80  220                                             
CONECT   79   78  221  222  223                                             
CONECT   80   78  224  225  226                                             
CONECT   81   77   82   83                                                  
CONECT   82   81  227  228  229                                             
CONECT   83   81   84   85                                                  
CONECT   84   83                                                            
CONECT   85   83   86   88  230                                             
CONECT   86   85   87  231  232                                             
CONECT   87   86  233                                                       
CONECT   88   85   89  234                                                  
CONECT   89   88   90   91                                                  
CONECT   90   89                                                            
CONECT   91   89   92   95  235                                             
CONECT   92   91   93   94  236                                             
CONECT   93   92  237  238  239                                             
CONECT   94   92  240  241  242                                             
CONECT   95   91   96   97                                                  
CONECT   96   95  243  244  245                                             
CONECT   97   95   98   99                                                  
CONECT   98   97                                                            
CONECT   99   97  100  101  246                                             
CONECT  100   99  247  248  249                                             
CONECT  101   99  102  250                                                  
CONECT  102  101  103  104                                                  
CONECT  103  102                                                            
CONECT  104  102  105  108  251                                             
CONECT  105  104  106  107  252                                             
CONECT  106  105  253  254  255                                             
CONECT  107  105  256  257  258                                             
CONECT  108  104  109  110                                                  
CONECT  109  108  259  260  261                                             
CONECT  110  108  111  112                                                  
CONECT  111  110                                                            
CONECT  112  110  113  114  262                                             
CONECT  113  112  263  264  265                                             
CONECT  114  112  115  266                                                  
CONECT  115  114  116  117                                                  
CONECT  116  115                                                            
CONECT  117  115  118  267  268                                             
CONECT  118  117  119  120                                                  
CONECT  119  118  269  270  271                                             
CONECT  120  118  121    4                                                  
CONECT  121  120                                                            
CONECT  122    1                                                            
CONECT  123    1                                                            
CONECT  124    1                                                            
CONECT  125    2                                                            
CONECT  126    3                                                            
CONECT  127    3                                                            
CONECT  128    3                                                            
CONECT  129    4                                                            
CONECT  130    5                                                            
CONECT  131    8                                                            
CONECT  132    9                                                            
CONECT  133    9                                                            
CONECT  134    9                                                            
CONECT  135   11                                                            
CONECT  136   11                                                            
CONECT  137   11                                                            
CONECT  138   14                                                            
CONECT  139   15                                                            
CONECT  140   16                                                            
CONECT  141   16                                                            
CONECT  142   16                                                            
CONECT  143   17                                                            
CONECT  144   17                                                            
CONECT  145   17                                                            
CONECT  146   19                                                            
CONECT  147   19                                                            
CONECT  148   19                                                            
CONECT  149   22                                                            
CONECT  150   22                                                            
CONECT  151   24                                                            
CONECT  152   24                                                            
CONECT  153   24                                                            
CONECT  154   27                                                            
CONECT  155   28                                                            
CONECT  156   29                                                            
CONECT  157   29                                                            
CONECT  158   29                                                            
CONECT  159   30                                                            
CONECT  160   30                                                            
CONECT  161   30                                                            
CONECT  162   31                                                            
CONECT  163   34                                                            
CONECT  164   35                                                            
CONECT  165   36                                                            
CONECT  166   36                                                            
CONECT  167   36                                                            
CONECT  168   37                                                            
CONECT  169   37                                                            
CONECT  170   37                                                            
CONECT  171   39                                                            
CONECT  172   39                                                            
CONECT  173   39                                                            
CONECT  174   42                                                            
CONECT  175   43                                                            
CONECT  176   43                                                            
CONECT  177   43                                                            
CONECT  178   44                                                            
CONECT  179   47                                                            
CONECT  180   48                                                            
CONECT  181   49                                                            
CONECT  182   49                                                            
CONECT  183   49                                                            
CONECT  184   50                                                            
CONECT  185   50                                                            
CONECT  186   50                                                            
CONECT  187   52                                                            
CONECT  188   52                                                            
CONECT  189   52                                                            
CONECT  190   55                                                            
CONECT  191   56                                                            
CONECT  192   57                                                            
CONECT  193   57                                                            
CONECT  194   57                                                            
CONECT  195   58                                                            
CONECT  196   58                                                            
CONECT  197   58                                                            
CONECT  198   59                                                            
CONECT  199   62                                                            
CONECT  200   63                                                            
CONECT  201   64                                                            
CONECT  202   64                                                            
CONECT  203   64                                                            
CONECT  204   65                                                            
CONECT  205   65                                                            
CONECT  206   65                                                            
CONECT  207   67                                                            
CONECT  208   67                                                            
CONECT  209   67                                                            
CONECT  210   70                                                            
CONECT  211   71                                                            
CONECT  212   72                                                            
CONECT  213   72                                                            
CONECT  214   72                                                            
CONECT  215   73                                                            
CONECT  216   73                                                            
CONECT  217   73                                                            
CONECT  218   74                                                            
CONECT  219   77                                                            
CONECT  220   78                                                            
CONECT  221   79                                                            
CONECT  222   79                                                            
CONECT  223   79                                                            
CONECT  224   80                                                            
CONECT  225   80                                                            
CONECT  226   80                                                            
CONECT  227   82                                                            
CONECT  228   82                                                            
CONECT  229   82                                                            
CONECT  230   85                                                            
CONECT  231   86                                                            
CONECT  232   86                                                            
CONECT  233   87                                                            
CONECT  234   88                                                            
CONECT  235   91                                                            
CONECT  236   92                                                            
CONECT  237   93                                                            
CONECT  238   93                                                            
CONECT  239   93                                                            
CONECT  240   94                                                            
CONECT  241   94                                                            
CONECT  242   94                                                            
CONECT  243   96                                                            
CONECT  244   96                                                            
CONECT  245   96                                                            
CONECT  246   99                                                            
CONECT  247  100                                                            
CONECT  248  100                                                            
CONECT  249  100                                                            
CONECT  250  101                                                            
CONECT  251  104                                                            
CONECT  252  105                                                            
CONECT  253  106                                                            
CONECT  254  106                                                            
CONECT  255  106                                                            
CONECT  256  107                                                            
CONECT  257  107                                                            
CONECT  258  107                                                            
CONECT  259  109                                                            
CONECT  260  109                                                            
CONECT  261  109                                                            
CONECT  262  112                                                            
CONECT  263  113                                                            
CONECT  264  113                                                            
CONECT  265  113                                                            
CONECT  266  114                                                            
CONECT  267  117                                                            
CONECT  268  117                                                            
CONECT  269  119                                                            
CONECT  270  119                                                            
CONECT  271  119                                                            
MASTER        0    0    0    0    0    0    0    0  271    0  542    0
END

RDKit          3D

271271  0  0  0  0  0  0  0  0999 V2000
    8.2349    7.7089    0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5321    6.5068    1.4638 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.4596    5.4315    1.4137 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2360    4.9322    0.0746 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1187    4.0491   -0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6000    4.3842   -1.7184 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5850    2.7208   -0.0729 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9617    2.8889    0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    1.8378   -1.2246 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1352    1.8505   -1.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4792    1.0298   -1.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7062    1.2751   -3.0429 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3044   -0.0441   -1.2282 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7543    0.2300   -1.0642 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4805   -0.9996   -0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5188    0.7351   -2.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0389   -1.2713   -1.9688 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8939   -1.5636   -3.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0659   -4.4423   -0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9015   -5.4498    1.6955 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3159   -5.9394   -0.5742 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2416   -7.1193   -0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1417   -4.9655   -1.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5971   -4.5649    1.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4287   -4.1372    3.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3687   -5.1703    1.3746 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2904   -4.1030    1.4845 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7767   -2.9159    0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0321   -3.6530    2.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493   -6.3550    2.1296 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2269   -7.0986    2.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8003   -6.8730    2.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5900   -7.2256    3.6654 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6236   -7.0838    1.5452 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1772   -8.2833    1.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0095   -7.2439    0.1928 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2330   -7.3536   -0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3395   -6.4351   -1.8768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7315   -8.4380   -1.2836 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0116   -9.6565   -1.8433 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0164  -10.2248   -0.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9568  -10.8029   -2.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6861   -7.9362   -2.2678 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1756   -7.8040   -3.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0061   -7.5637   -2.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7020   -7.2469   -3.1071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7639   -7.4730   -0.7755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7789   -8.5608   -0.8061 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0163   -9.8935   -0.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6868   -8.5318   -2.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3069   -6.1302   -0.6954 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6050   -5.6889   -0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1582   -5.0312   -1.3915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4499   -5.8570    0.7735 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7185   -6.5885    0.5427 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7050   -6.0511   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2918   -7.1025    1.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4337   -4.7561    1.7096 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2622   -5.1964    3.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4714   -3.3760    1.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3183   -2.8414    2.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3451   -2.3038    1.1379 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6991   -2.2232    1.7795 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6449   -2.0337    3.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6158   -3.3452    1.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4676   -2.0956   -0.2746 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2789   -0.9528   -1.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5086   -0.9664   -2.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9426    0.3764   -0.7539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1997    0.4524   -1.5803 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1751   -0.6901   -1.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0194    1.7141   -1.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0296    1.4549   -1.0573 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9310    1.8063   -2.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2074    2.1715   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9326    2.2680   -0.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6330    2.8441    1.0683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0370    3.2898    1.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2444    3.8009    2.4386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6594    3.9068    1.3618 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7969    5.2427    1.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5735    5.6268    2.8376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1549    6.3982    0.7412 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5604    6.8932    0.9938 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9385    8.0742    0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6782    7.3651    2.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8148    6.2442   -0.6436 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7583    5.6133   -1.5445 C   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

C₈₄H₁₅₀N₁₈O₁₉

Average Mass

1716.2310 Da

Monoisotopic Mass

1715.13246 Da

IUPAC Name

(3S,9S,12S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,51S,54S)-33-(hydroxymethyl)-1,4,7,13,15,19,25,31,37,39,43,45,49,54-tetradecamethyl-3,9,12,18,21,24,27,30,36,42,51-undecakis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52-octadecaazacyclotetrapentacontan-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53-octadecone

Traditional Name

(3S,9S,12S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,51S,54S)-33-(hydroxymethyl)-3,9,12,18,21,24,27,30,36,42,51-undecaisopropyl-1,4,7,13,15,19,25,31,37,39,43,45,49,54-tetradecamethyl-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52-octadecaazacyclotetrapentacontan-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53-octadecone

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CO)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)NC(=O)CN(C)C1=O)C(C)C)C(C)C)C(C)C

InChI Identifier

InChI=1S/C84H150N18O19/c1-40(2)58-80(117)93(27)37-56(104)85-51(23)76(113)97(31)62(44(9)10)70(107)86-52(24)77(114)98(32)64(46(13)14)72(109)88-55(39-103)79(116)100(34)66(48(17)18)74(111)91-61(43(7)8)83(120)102(36)67(49(19)20)75(112)92-60(42(5)6)82(119)101(35)63(45(11)12)71(108)87-53(25)78(115)99(33)65(47(15)16)73(110)90-59(41(3)4)81(118)94(28)38-57(105)96(30)68(50(21)22)84(121)95(29)54(26)69(106)89-58/h40-55,58-68,103H,37-39H2,1-36H3,(H,85,104)(H,86,107)(H,87,108)(H,88,109)(H,89,106)(H,90,110)(H,91,111)(H,92,112)/t51-,52-,53-,54-,55-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-/m0/s1

InChI Key

UKMCVIMJRQDJCZ-XBELMMIXSA-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
Gymnopus fusipes	NPAtlas	27194202

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	0.16	ChemAxon
pKa (Strongest Acidic)	11.41	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	456.13 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	451.83 m³·mol⁻¹	ChemAxon
Polarizability	188.97 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA016227

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78442728

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

132562359

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Vanyolos A, Dekany M, Kovacs B, Kramos B, Berdi P, Zupko I, Hohmann J, Beni Z: Gymnopeptides A and B, Cyclic Octadecapeptides from the Mushroom Gymnopus fusipes. Org Lett. 2016 Jun 3;18(11):2688-91. doi: 10.1021/acs.orglett.6b01158. Epub 2016 May 19. [PubMed:27194202 ]

Showing NP-Card for Gymnopeptide A (NP0015405)

MOL for NP0015405 (Gymnopeptide A)

3D MOL for NP0015405 (Gymnopeptide A)

3D SDF for NP0015405 (Gymnopeptide A)

3D-SDF for NP0015405 (Gymnopeptide A)

PDB for NP0015405 (Gymnopeptide A)

3D PDB for NP0015405 (Gymnopeptide A)

SMILES for NP0015405 (Gymnopeptide A)

INCHI for NP0015405 (Gymnopeptide A)

Structure for NP0015405 (Gymnopeptide A)

3D Structure for NP0015405 (Gymnopeptide A)