NP-MRD: Showing NP-Card for Urukthapelstatin A (NP0007037)

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Record Information

Version

2.0

Created at

2020-12-09 03:56:29 UTC

Updated at

2021-07-15 16:56:29 UTC

NP-MRD ID

NP0007037

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Urukthapelstatin A

Provided By

NPAtlas

Description

(20R,23S,26Z)-20-[(2S)-butan-2-yl]-26-ethylidene-23-methyl-16-phenyl-3,15,28-trioxa-7,11-dithia-19,22,25,30,31,32,33,34-octaazahexacyclo[25.2.1.1²,⁵.1⁶,⁹.1¹⁰,¹³.1¹⁴,¹⁷]Tetratriaconta-1(29),2(34),4,6(33),8,10(32),12,14(31),16,18,21,24,27(30)-tridecaene-18,21,24-triol belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Urukthapelstatin A is found in Mechercharimyces and Mechercharimyces asporophorigenens. Urukthapelstatin A was first documented in 2007 (PMID: 17456976). Based on a literature review very few articles have been published on (20R,23S,26Z)-20-[(2S)-butan-2-yl]-26-ethylidene-23-methyl-16-phenyl-3,15,28-trioxa-7,11-dithia-19,22,25,30,31,32,33,34-octaazahexacyclo[25.2.1.1²,⁵.1⁶,⁹.1¹⁰,¹³.1¹⁴,¹⁷]Tetratriaconta-1(29),2(34),4,6(33),8,10(32),12,14(31),16,18,21,24,27(30)-tridecaene-18,21,24-triol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119083D          

 80 86  0  0  0  0            999 V2000
   -5.4873   -2.9614    3.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6027   -2.5900    2.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8142   -1.6284    1.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8727   -0.9635    2.5153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5862   -0.5225    2.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2332    0.6412    2.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911   -1.3719    1.3842 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1343   -2.5210    2.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5369   -0.5517    0.8306 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8188   -0.7417    0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5776    0.0473    1.3758 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169   -1.6749   -0.1400 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8779   -2.8878   -0.6617 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2712   -2.5782   -1.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8877   -3.7160   -1.4292 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2640   -4.9710   -2.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2724   -1.0250   -1.2579 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3378   -0.1080   -1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4291   -0.3697   -1.8850 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3893    1.1723   -0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4797    2.1532   -0.7337 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8364    3.2098    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118    2.9462    0.6956 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2848    1.6875    0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4506    1.0281    0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7107   -0.3019    0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8735   -0.8596    1.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8209   -0.0599    1.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5903    1.2919    2.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4325    1.8179    1.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0119    4.4633   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252    5.6561    0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9678    6.6304    0.1434 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223    5.4744   -0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8916    4.4384   -0.6985 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1710    5.4884   -1.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6853    6.6248   -2.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1259    6.0207   -2.8503 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9885    4.3858   -2.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8609    4.3928   -1.6897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8078    3.1626   -2.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6669    2.8893   -3.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1777    1.7114   -3.3370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6869    1.2469   -2.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8289    2.1438   -1.6915 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9323   -0.0195   -1.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3875   -1.2577   -1.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4036   -1.9938   -0.7790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9926   -1.3085    0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6972   -0.0795   -0.1718 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2617   -3.7046    3.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4747   -3.3784    3.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6698   -2.0507    4.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3210   -3.0989    1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2124   -0.8039    3.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1706   -1.7774    0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0676   -2.3571    2.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2828   -3.4743    1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7034   -2.5888    3.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9382    0.3855    0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3623   -2.1460    0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6176   -3.5207    0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0795   -2.5939   -2.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0615   -3.3772   -1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7750   -1.6268   -1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3734   -3.2070   -2.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195   -4.0694   -0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6254   -4.7749   -2.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7708   -5.5926   -1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1197   -5.5974   -2.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9180   -1.2615   -2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0082   -0.9978    0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0221   -1.9158    1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7201   -0.4733    2.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3612    1.8970    2.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2890    2.8869    1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1710    5.9393    1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2906    7.6538   -2.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9031    3.4803   -4.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6639   -1.5154   -2.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 22 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49  3  1  0  0  0  0
 24 20  2  0  0  0  0
 30 25  1  0  0  0  0
 35 31  1  0  0  0  0
 40 36  1  0  0  0  0
 45 41  1  0  0  0  0
 50 46  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  2 54  1  0  0  0  0
  4 55  1  0  0  0  0
  7 56  1  6  0  0  0
  8 57  1  0  0  0  0
  8 58  1  0  0  0  0
  8 59  1  0  0  0  0
  9 60  1  0  0  0  0
 12 61  1  1  0  0  0
 13 62  1  1  0  0  0
 14 63  1  0  0  0  0
 14 64  1  0  0  0  0
 14 65  1  0  0  0  0
 15 66  1  0  0  0  0
 15 67  1  0  0  0  0
 16 68  1  0  0  0  0
 16 69  1  0  0  0  0
 16 70  1  0  0  0  0
 17 71  1  0  0  0  0
 26 72  1  0  0  0  0
 27 73  1  0  0  0  0
 28 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 76  1  0  0  0  0
 32 77  1  0  0  0  0
 37 78  1  0  0  0  0
 42 79  1  0  0  0  0
 47 80  1  0  0  0  0
M  END

     RDKit          3D

 80 86  0  0  0  0  0  0  0  0999 V2000
   -5.4873   -2.9614    3.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6027   -2.5900    2.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8142   -1.6284    1.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8727   -0.9635    2.5153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5862   -0.5225    2.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2332    0.6412    2.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911   -1.3719    1.3842 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1343   -2.5210    2.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5369   -0.5517    0.8306 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8188   -0.7417    0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5776    0.0473    1.3758 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169   -1.6749   -0.1400 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8779   -2.8878   -0.6617 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2712   -2.5782   -1.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8877   -3.7160   -1.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2640   -4.9710   -2.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2724   -1.0250   -1.2579 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3378   -0.1080   -1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4291   -0.3697   -1.8850 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3893    1.1723   -0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4797    2.1532   -0.7337 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8364    3.2098    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118    2.9462    0.6956 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2848    1.6875    0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4506    1.0281    0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7107   -0.3019    0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8735   -0.8596    1.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8209   -0.0599    1.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5903    1.2919    2.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4325    1.8179    1.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0119    4.4633   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252    5.6561    0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9678    6.6304    0.1434 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223    5.4744   -0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8916    4.4384   -0.6985 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1710    5.4884   -1.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6853    6.6248   -2.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1259    6.0207   -2.8503 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9885    4.3858   -2.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8609    4.3928   -1.6897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8078    3.1626   -2.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6669    2.8893   -3.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1777    1.7114   -3.3370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6869    1.2469   -2.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8289    2.1438   -1.6915 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9323   -0.0195   -1.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3875   -1.2577   -1.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4036   -1.9938   -0.7790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9926   -1.3085    0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6972   -0.0795   -0.1718 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2617   -3.7046    3.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4747   -3.3784    3.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6698   -2.0507    4.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3210   -3.0989    1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2124   -0.8039    3.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1706   -1.7774    0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0676   -2.3571    2.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2828   -3.4743    1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7034   -2.5888    3.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9382    0.3855    0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3623   -2.1460    0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6176   -3.5207    0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0795   -2.5939   -2.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0615   -3.3772   -1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7750   -1.6268   -1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3734   -3.2070   -2.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195   -4.0694   -0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6254   -4.7749   -2.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7708   -5.5926   -1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1197   -5.5974   -2.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9180   -1.2615   -2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0082   -0.9978    0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0221   -1.9158    1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7201   -0.4733    2.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3612    1.8970    2.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2890    2.8869    1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1710    5.9393    1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2906    7.6538   -2.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9031    3.4803   -4.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6639   -1.5154   -2.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
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 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
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 17 18  1  0
 18 19  2  0
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 20 21  1  0
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 49  3  1  0
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  4 55  1  0
  7 56  1  6
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 28 74  1  0
 29 75  1  0
 30 76  1  0
 32 77  1  0
 37 78  1  0
 42 79  1  0
 47 80  1  0
M  END


  Mrv1652307012119083D          

 80 86  0  0  0  0            999 V2000
   -5.4873   -2.9614    3.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6027   -2.5900    2.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8142   -1.6284    1.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8727   -0.9635    2.5153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5862   -0.5225    2.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2332    0.6412    2.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911   -1.3719    1.3842 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1343   -2.5210    2.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5369   -0.5517    0.8306 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8188   -0.7417    0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5776    0.0473    1.3758 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169   -1.6749   -0.1400 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8779   -2.8878   -0.6617 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2712   -2.5782   -1.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8877   -3.7160   -1.4292 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2640   -4.9710   -2.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2724   -1.0250   -1.2579 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3378   -0.1080   -1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4291   -0.3697   -1.8850 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3893    1.1723   -0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4797    2.1532   -0.7337 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8364    3.2098    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118    2.9462    0.6956 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2848    1.6875    0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4506    1.0281    0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7107   -0.3019    0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8735   -0.8596    1.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8209   -0.0599    1.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5903    1.2919    2.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4325    1.8179    1.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0119    4.4633   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252    5.6561    0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9678    6.6304    0.1434 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223    5.4744   -0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8916    4.4384   -0.6985 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1710    5.4884   -1.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6853    6.6248   -2.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1259    6.0207   -2.8503 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9885    4.3858   -2.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8609    4.3928   -1.6897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8078    3.1626   -2.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6669    2.8893   -3.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1777    1.7114   -3.3370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6869    1.2469   -2.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8289    2.1438   -1.6915 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9323   -0.0195   -1.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3875   -1.2577   -1.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4036   -1.9938   -0.7790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9926   -1.3085    0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6972   -0.0795   -0.1718 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7034   -2.5888    3.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3623   -2.1460    0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6176   -3.5207    0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0795   -2.5939   -2.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0615   -3.3772   -1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7750   -1.6268   -1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3734   -3.2070   -2.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195   -4.0694   -0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6254   -4.7749   -2.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7708   -5.5926   -1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1197   -5.5974   -2.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9180   -1.2615   -2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0082   -0.9978    0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0221   -1.9158    1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7201   -0.4733    2.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3612    1.8970    2.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2890    2.8869    1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1710    5.9393    1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2906    7.6538   -2.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9031    3.4803   -4.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6639   -1.5154   -2.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 49  3  1  0  0  0  0
 24 20  2  0  0  0  0
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 45 41  1  0  0  0  0
 50 46  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  2 54  1  0  0  0  0
  4 55  1  0  0  0  0
  7 56  1  6  0  0  0
  8 57  1  0  0  0  0
  8 58  1  0  0  0  0
  8 59  1  0  0  0  0
  9 60  1  0  0  0  0
 12 61  1  1  0  0  0
 13 62  1  1  0  0  0
 14 63  1  0  0  0  0
 14 64  1  0  0  0  0
 14 65  1  0  0  0  0
 15 66  1  0  0  0  0
 15 67  1  0  0  0  0
 16 68  1  0  0  0  0
 16 69  1  0  0  0  0
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 26 72  1  0  0  0  0
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 30 76  1  0  0  0  0
 32 77  1  0  0  0  0
 37 78  1  0  0  0  0
 42 79  1  0  0  0  0
 47 80  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007037

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C2=C(OC(=N2)C2=C([H])SC(=N2)C2=C([H])SC(=N2)C2=C([H])OC(=N2)C2=C([H])OC(=N2)\C1=C(/[H])C([H])([H])[H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H30N8O6S2/c1-5-16(3)24-28(44)35-17(4)27(43)36-19(6-2)30-37-20(12-46-30)31-38-21(13-47-31)33-40-23(15-50-33)34-39-22(14-49-34)32-42-25(29(45)41-24)26(48-32)18-10-8-7-9-11-18/h6-17,24H,5H2,1-4H3,(H,35,44)(H,36,43)(H,41,45)/b19-6-/t16-,17-,24+/m0/s1

> <INCHI_KEY>
LDFMSIKUSPHBGH-GTAKYJCGSA-N

> <FORMULA>
C34H30N8O6S2

> <MOLECULAR_WEIGHT>
710.78

> <EXACT_MASS>
710.172973066

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
74.72772066622265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(20R,23S,26Z)-20-[(2S)-butan-2-yl]-26-ethylidene-23-methyl-16-phenyl-3,15,28-trioxa-7,11-dithia-19,22,25,30,31,32,33,34-octaazahexacyclo[25.2.1.1^{2,5}.1^{6,9}.1^{10,13}.1^{14,17}]tetratriaconta-1(29),2(34),4,6(33),8,10(32),12,14(31),16,27(30)-decaene-18,21,24-trione

> <ALOGPS_LOGP>
4.93

> <JCHEM_LOGP>
4.781019898999999

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.847022823857692

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.856814047834696

> <JCHEM_PKA_STRONGEST_BASIC>
-0.199354438434303

> <JCHEM_POLAR_SURFACE_AREA>
191.16999999999996

> <JCHEM_REFRACTIVITY>
222.7976

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(20R,23S,26Z)-20-[(2S)-butan-2-yl]-26-ethylidene-23-methyl-16-phenyl-3,15,28-trioxa-7,11-dithia-19,22,25,30,31,32,33,34-octaazahexacyclo[25.2.1.1^{2,5}.1^{6,9}.1^{10,13}.1^{14,17}]tetratriaconta-1(29),2(34),4,6(33),8,10(32),12,14(31),16,27(30)-decaene-18,21,24-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 86  0  0  0  0  0  0  0  0999 V2000
   -5.4873   -2.9614    3.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6027   -2.5900    2.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8142   -1.6284    1.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8727   -0.9635    2.5153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5862   -0.5225    2.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2332    0.6412    2.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911   -1.3719    1.3842 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1343   -2.5210    2.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5369   -0.5517    0.8306 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8188   -0.7417    0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5776    0.0473    1.3758 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169   -1.6749   -0.1400 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8779   -2.8878   -0.6617 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2712   -2.5782   -1.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4797    2.1532   -0.7337 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9118    2.9462    0.6956 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2848    1.6875    0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4506    1.0281    0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7107   -0.3019    0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8735   -0.8596    1.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8209   -0.0599    1.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5903    1.2919    2.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4325    1.8179    1.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0119    4.4633   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252    5.6561    0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9678    6.6304    0.1434 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8916    4.4384   -0.6985 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1710    5.4884   -1.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6853    6.6248   -2.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1259    6.0207   -2.8503 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9885    4.3858   -2.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8609    4.3928   -1.6897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8078    3.1626   -2.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6669    2.8893   -3.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1777    1.7114   -3.3370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6869    1.2469   -2.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8289    2.1438   -1.6915 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9323   -0.0195   -1.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3875   -1.2577   -1.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4036   -1.9938   -0.7790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9926   -1.3085    0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6972   -0.0795   -0.1718 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2617   -3.7046    3.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4747   -3.3784    3.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6698   -2.0507    4.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3210   -3.0989    1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2124   -0.8039    3.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1706   -1.7774    0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0676   -2.3571    2.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2828   -3.4743    1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7034   -2.5888    3.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9382    0.3855    0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3623   -2.1460    0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6176   -3.5207    0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0795   -2.5939   -2.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0615   -3.3772   -1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7750   -1.6268   -1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3734   -3.2070   -2.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195   -4.0694   -0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6254   -4.7749   -2.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7708   -5.5926   -1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1197   -5.5974   -2.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9180   -1.2615   -2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0082   -0.9978    0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0221   -1.9158    1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7201   -0.4733    2.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3612    1.8970    2.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2890    2.8869    1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1710    5.9393    1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2906    7.6538   -2.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9031    3.4803   -4.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6639   -1.5154   -2.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
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  9 10  1  0
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 29 30  2  0
 22 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
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 24 20  2  0
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  1 52  1  0
  1 53  1  0
  2 54  1  0
  4 55  1  0
  7 56  1  6
  8 57  1  0
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 12 61  1  1
 13 62  1  1
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 27 73  1  0
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 32 77  1  0
 37 78  1  0
 42 79  1  0
 47 80  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -5.487  -2.961   3.591  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.603  -2.590   2.169  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.814  -1.628   1.686  0.00  0.00           C+0
HETATM    4  N   UNK     0      -3.873  -0.964   2.515  0.00  0.00           N+0
HETATM    5  C   UNK     0      -2.586  -0.523   2.134  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.233   0.641   2.430  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.591  -1.372   1.384  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.134  -2.521   2.223  0.00  0.00           C+0
HETATM    9  N   UNK     0      -0.537  -0.552   0.831  0.00  0.00           N+0
HETATM   10  C   UNK     0       0.819  -0.742   0.675  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.578   0.047   1.376  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.617  -1.675  -0.140  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.878  -2.888  -0.662  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.271  -2.578  -1.545  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.888  -3.716  -1.429  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.264  -4.971  -2.002  0.00  0.00           C+0
HETATM   17  N   UNK     0       2.272  -1.025  -1.258  0.00  0.00           N+0
HETATM   18  C   UNK     0       3.338  -0.108  -1.224  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.429  -0.370  -1.885  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.389   1.172  -0.511  0.00  0.00           C+0
HETATM   21  N   UNK     0       2.480   2.153  -0.734  0.00  0.00           N+0
HETATM   22  C   UNK     0       2.836   3.210   0.018  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.912   2.946   0.696  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.285   1.688   0.394  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.451   1.028   0.953  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.711  -0.302   0.899  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.874  -0.860   1.408  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.821  -0.060   1.999  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.590   1.292   2.072  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.433   1.818   1.560  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.012   4.463  -0.017  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.325   5.656   0.605  0.00  0.00           C+0
HETATM   33  S   UNK     0       0.968   6.630   0.143  0.00  0.00           S+0
HETATM   34  C   UNK     0       0.122   5.474  -0.785  0.00  0.00           C+0
HETATM   35  N   UNK     0       0.892   4.438  -0.699  0.00  0.00           N+0
HETATM   36  C   UNK     0      -1.171   5.488  -1.556  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.685   6.625  -2.147  0.00  0.00           C+0
HETATM   38  S   UNK     0      -3.126   6.021  -2.850  0.00  0.00           S+0
HETATM   39  C   UNK     0      -2.989   4.386  -2.357  0.00  0.00           C+0
HETATM   40  N   UNK     0      -1.861   4.393  -1.690  0.00  0.00           N+0
HETATM   41  C   UNK     0      -3.808   3.163  -2.535  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.667   2.889  -3.586  0.00  0.00           C+0
HETATM   43  O   UNK     0      -5.178   1.711  -3.337  0.00  0.00           O+0
HETATM   44  C   UNK     0      -4.687   1.247  -2.203  0.00  0.00           C+0
HETATM   45  N   UNK     0      -3.829   2.144  -1.692  0.00  0.00           N+0
HETATM   46  C   UNK     0      -4.932  -0.020  -1.480  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.388  -1.258  -1.863  0.00  0.00           C+0
HETATM   48  O   UNK     0      -5.404  -1.994  -0.779  0.00  0.00           O+0
HETATM   49  C   UNK     0      -4.993  -1.309   0.256  0.00  0.00           C+0
HETATM   50  N   UNK     0      -4.697  -0.080  -0.172  0.00  0.00           N+0
HETATM   51  H   UNK     0      -6.262  -3.705   3.853  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.475  -3.378   3.817  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.670  -2.051   4.200  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.321  -3.099   1.537  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.212  -0.804   3.517  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.171  -1.777   0.530  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.068  -2.357   2.521  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.283  -3.474   1.696  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.703  -2.589   3.167  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.938   0.386   0.491  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.362  -2.146   0.578  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.618  -3.521   0.215  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.080  -2.594  -2.598  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.062  -3.377  -1.419  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.775  -1.627  -1.400  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.373  -3.207  -2.261  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.720  -4.069  -0.760  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.625  -4.775  -2.865  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.771  -5.593  -1.215  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.120  -5.597  -2.367  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.918  -1.262  -2.239  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.008  -0.998   0.489  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.022  -1.916   1.336  0.00  0.00           H+0
HETATM   74  H   UNK     0       8.720  -0.473   2.394  0.00  0.00           H+0
HETATM   75  H   UNK     0       8.361   1.897   2.547  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.289   2.887   1.638  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.171   5.939   1.216  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.291   7.654  -2.171  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.903   3.480  -4.447  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.664  -1.515  -2.881  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    1    3   54                                                  
CONECT    3    2    4   49                                                  
CONECT    4    3    5   55                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9   56                                             
CONECT    8    7   57   58   59                                             
CONECT    9    7   10   60                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   17   61                                             
CONECT   13   12   14   15   62                                             
CONECT   14   13   63   64   65                                             
CONECT   15   13   16   66   67                                             
CONECT   16   15   68   69   70                                             
CONECT   17   12   18   71                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   31                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   20                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27   72                                                  
CONECT   27   26   28   73                                                  
CONECT   28   27   29   74                                                  
CONECT   29   28   30   75                                                  
CONECT   30   29   25   76                                                  
CONECT   31   22   32   35                                                  
CONECT   32   31   33   77                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34   31                                                       
CONECT   36   34   37   40                                                  
CONECT   37   36   38   78                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39   36                                                       
CONECT   41   39   42   45                                                  
CONECT   42   41   43   79                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44   41                                                       
CONECT   46   44   47   50                                                  
CONECT   47   46   48   80                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50    3                                                  
CONECT   50   49   46                                                       
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    2                                                            
CONECT   55    4                                                            
CONECT   56    7                                                            
CONECT   57    8                                                            
CONECT   58    8                                                            
CONECT   59    8                                                            
CONECT   60    9                                                            
CONECT   61   12                                                            
CONECT   62   13                                                            
CONECT   63   14                                                            
CONECT   64   14                                                            
CONECT   65   14                                                            
CONECT   66   15                                                            
CONECT   67   15                                                            
CONECT   68   16                                                            
CONECT   69   16                                                            
CONECT   70   16                                                            
CONECT   71   17                                                            
CONECT   72   26                                                            
CONECT   73   27                                                            
CONECT   74   28                                                            
CONECT   75   29                                                            
CONECT   76   30                                                            
CONECT   77   32                                                            
CONECT   78   37                                                            
CONECT   79   42                                                            
CONECT   80   47                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  172    0
END

RDKit          3D

80 86  0  0  0  0  0  0  0  0999 V2000
   -5.4873   -2.9614    3.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6027   -2.5900    2.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1343   -2.5210    2.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8188   -0.7417    0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5776    0.0473    1.3758 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169   -1.6749   -0.1400 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8779   -2.8878   -0.6617 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2712   -2.5782   -1.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6972   -0.0795   -0.1718 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0615   -3.3772   -1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7750   -1.6268   -1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3734   -3.2070   -2.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195   -4.0694   -0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1197   -5.5974   -2.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
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 47 80  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₄H₃₀N₈O₆S₂

Average Mass

710.7800 Da

Monoisotopic Mass

710.17297 Da

IUPAC Name

(20R,23S,26Z)-20-[(2S)-butan-2-yl]-26-ethylidene-23-methyl-16-phenyl-3,15,28-trioxa-7,11-dithia-19,22,25,30,31,32,33,34-octaazahexacyclo[25.2.1.1^{2,5}.1^{6,9}.1^{10,13}.1^{14,17}]tetratriaconta-1(29),2(34),4,6(33),8,10(32),12,14(31),16,27(30)-decaene-18,21,24-trione

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@H]1NC(=O)C2=C(OC(=N2)C2=CSC(=N2)C2=CSC(=N2)C2=COC(=N2)C2=COC(=N2)\C(NC(=O)[C@H](C)NC1=O)=C\C)C1=CC=CC=C1

InChI Identifier

InChI=1S/C34H30N8O6S2/c1-5-16(3)24-28(44)35-17(4)27(43)36-19(6-2)30-37-20(12-46-30)31-38-21(13-47-31)33-40-23(15-50-33)34-39-22(14-49-34)32-42-25(29(45)41-24)26(48-32)18-10-8-7-9-11-18/h6-17,24H,5H2,1-4H3,(H,35,44)(H,36,43)(H,41,45)/b19-6-/t16-,17-,24+/m0/s1

InChI Key

LDFMSIKUSPHBGH-GTAKYJCGSA-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
Mechercharimyces	NPAtlas	17456976
Mechercharimyces asporophorigenens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Alpha-dipeptide
Cyclic alpha peptide
Macrolactam
Phenyl-1,3-oxazole
Alpha-amino acid or derivatives
2-heteroaryl carboxamide
Monocyclic benzene moiety
Benzenoid
Azole
Oxazole
Thiazole
Heteroaromatic compound
Secondary carboxylic acid amide
Lactam
Carboxamide group
Organoheterocyclic compound
Azacycle
Oxacycle
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.93	ALOGPS
logP	4.78	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	11.86	ChemAxon
pKa (Strongest Basic)	-0.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	191.17 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	222.8 m³·mol⁻¹	ChemAxon
Polarizability	74.73 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA015291

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

17591870

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16658626

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Matsuo Y, Kanoh K, Imagawa H, Adachi K, Nishizawa M, Shizuri Y: Urukthapelstatin A, a novel cytotoxic substance from marine-derived Mechercharimyces asporophorigenens YM11-542. II. Physico-chemical properties and structural elucidation. J Antibiot (Tokyo). 2007 Apr;60(4):256-60. doi: 10.1038/ja.2007.31. [PubMed:17456976 ]

Showing NP-Card for Urukthapelstatin A (NP0007037)

MOL for NP0007037 (Urukthapelstatin A)

3D MOL for NP0007037 (Urukthapelstatin A)

3D SDF for NP0007037 (Urukthapelstatin A)

3D-SDF for NP0007037 (Urukthapelstatin A)

PDB for NP0007037 (Urukthapelstatin A)

3D PDB for NP0007037 (Urukthapelstatin A)

SMILES for NP0007037 (Urukthapelstatin A)

INCHI for NP0007037 (Urukthapelstatin A)

Structure for NP0007037 (Urukthapelstatin A)

3D Structure for NP0007037 (Urukthapelstatin A)