NP-MRD: Showing NP-Card for (2s,5s,8s,11r,14r,17s,20s,21s)-14-benzyl-6,15,18-trihydroxy-5,8,11,17-tetraisopropyl-2,4,10,13,21-pentamethyl-20-(pent-4-yn-1-yl)-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-6,15,18-triene-3,9,12,22-tetrone (NP0302604)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-10 16:18:23 UTC

Updated at

2022-09-10 16:18:24 UTC

NP-MRD ID

NP0302604

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,5s,8s,11r,14r,17s,20s,21s)-14-benzyl-6,15,18-trihydroxy-5,8,11,17-tetraisopropyl-2,4,10,13,21-pentamethyl-20-(pent-4-yn-1-yl)-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-6,15,18-triene-3,9,12,22-tetrone

Description

Ulongapeptin belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. (2s,5s,8s,11r,14r,17s,20s,21s)-14-benzyl-6,15,18-trihydroxy-5,8,11,17-tetraisopropyl-2,4,10,13,21-pentamethyl-20-(pent-4-yn-1-yl)-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-6,15,18-triene-3,9,12,22-tetrone was first documented in 2003 (PMID: 12762800). Based on a literature review very few articles have been published on ulongapeptin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102218182D          

 58 59  0  0  1  0            999 V2000
   -1.8411   -1.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1266   -1.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4122   -0.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3023   -1.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0168   -0.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0168    0.1538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3023   -0.2587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4122    0.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1266   -0.2587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4122    0.9788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1266    1.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941    1.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8411    0.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3023    1.3913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3023    2.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4514    1.8807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0168    2.6288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4648    3.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3422    3.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972    2.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4041    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9562    2.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7012    3.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8943    3.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0168    3.4538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3023    3.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7313    3.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    3.4538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7313    4.6913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0168    5.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0168    5.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3023    4.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    5.1038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    5.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1602    4.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1602    5.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8747    5.1038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8747    5.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5891    6.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1602    6.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5891    4.6913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5891    3.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3036    3.4538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8747    3.4538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5891    3.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5891    2.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4096    2.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8747    2.6288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2102    1.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1602    2.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    2.6288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1602    1.3913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8747    0.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    0.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    0.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1602   -0.2587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7313   -0.2587    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7313   -1.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  4  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  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  2  0  0  0  0
 19 24  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  4  0  0  0
 42 44  1  0  0  0  0
 44 45  1  1  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 44 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  6  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
  6 57  1  0  0  0  0
 57 58  1  1  0  0  0
M  END

     RDKit          3D

126127  0  0  0  0  0  0  0  0999 V2000
    7.0252   -4.7322   -1.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5671   -4.0894   -2.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9828   -3.2931   -3.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695   -2.6337   -3.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -3.6747   -2.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3331   -3.0521   -2.4940 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6001   -2.1011   -1.5389 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9468   -1.0202   -1.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3950    0.1534   -1.7828 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9560   -0.7203    0.3780 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6036   -2.0013    1.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6001   -3.0625    0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8806   -1.8152    2.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2607    0.3982    0.6210 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6389    1.4191    0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5754    2.5904    0.0410 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8161    1.4957    2.0591 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8744    1.8861    3.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5300    3.1807    2.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6916    3.1932    1.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3547    4.3288    1.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8493    5.5265    2.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916    5.5517    2.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0377    4.3908    3.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3449    2.3291    2.0869 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9446    2.1716    3.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9567    3.1947    1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878    4.4531    1.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182    3.2571   -0.0271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1843    4.3649   -0.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0190    4.4068   -2.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3089    5.7204   -0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0965    2.0921   -0.7517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9450    1.5172   -1.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3470    1.4675   -0.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5232    1.1553   -2.1960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4640    1.0853   -0.0726 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9836    2.1490    0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4548    3.3969    0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1663    2.2411    2.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4611   -0.1024    0.6193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4364   -1.1388    1.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1061   -1.3837    2.4305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7085   -2.3859    0.7296 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3392   -2.3515    1.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643   -1.1215    0.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5124   -2.2268    2.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8260   -2.6119   -0.6690 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0934   -2.1026   -1.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9795   -3.2686   -1.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5179   -4.1755   -2.3369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5295   -3.1034   -1.8162 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2802   -1.8316   -2.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0355   -4.1368   -2.6567 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507   -4.3613   -3.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4657   -4.7272   -4.2273 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4073   -4.2033   -2.0866 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1242   -5.5439   -2.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4324   -5.3210   -0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7233   -3.9916   -4.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6971   -2.5584   -4.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3478   -2.0208   -4.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9472   -1.9620   -2.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1404   -4.2658   -2.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5265   -4.3470   -3.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735   -2.7197   -3.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3851    0.3704   -1.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0874   -0.6585    0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5795   -2.3386    0.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3598   -2.6347   -0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0720   -3.9422    0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2120   -3.4707    1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1273   -1.1523    3.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8092   -2.8096    3.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8787   -1.3877    2.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759    2.9541   -0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4471    0.4515    2.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6912    1.1162    2.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5945    1.7803    4.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0790    2.2409    1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2365    4.2943    1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3507    6.4376    1.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2933    6.5127    3.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1335    4.3974    3.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988    2.4666    4.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3160    1.1326    3.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7949    2.8215    3.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851    3.8354    0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1533    4.2368   -1.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4566    3.9529   -3.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2627    5.4633   -2.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396    3.8150   -2.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5515    6.4519   -1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1766    5.7941    0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3589    6.1059    0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3342    1.0224   -2.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4568    0.7292   -0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2820    2.3039   -1.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3990    1.1379   -0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9571    1.6686    1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1260    3.4574   -0.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5379    3.5812    0.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9689    4.2673    0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7620    3.2485    2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3819    1.4337    2.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7699    2.0054    3.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0057   -0.8405    3.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1775   -3.3067    1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8011   -3.3053    1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4853   -1.2651    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9684   -0.8402   -0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7338   -0.2652    1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1863   -2.9741    3.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6617   -1.1894    3.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4871   -2.4892    3.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4633   -2.8320   -2.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8545   -1.1759   -1.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8847   -1.9856   -0.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8910   -3.1256   -0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241   -1.3096   -2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0173   -2.0537   -3.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1696   -1.2007   -2.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -4.0697   -1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3668   -5.8553   -3.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166   -5.6535   -1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3466   -6.3131   -1.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 11 13  1  0
 11 10  1  0
 10 14  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 17 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 29 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 35 37  1  0
 37 41  1  0
 41 42  2  3
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 44 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  1  0
 57  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  3  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
  8 10  1  0
 24 19  1  0
 12 70  1  0
 12 71  1  0
 12 72  1  0
 11 69  1  0
 13 73  1  0
 13 74  1  0
 13 75  1  0
 10 68  1  1
 16 76  1  0
 17 77  1  1
 18 78  1  0
 18 79  1  0
 20 80  1  0
 21 81  1  0
 22 82  1  0
 23 83  1  0
 24 84  1  0
 26 85  1  0
 26 86  1  0
 26 87  1  0
 29 88  1  1
 30 89  1  0
 31 90  1  0
 31 91  1  0
 31 92  1  0
 32 93  1  0
 32 94  1  0
 32 95  1  0
 34 96  1  0
 34 97  1  0
 34 98  1  0
 37 99  1  6
 43107  1  0
 44108  1  1
 45109  1  0
 46110  1  0
 46111  1  0
 46112  1  0
 47113  1  0
 47114  1  0
 47115  1  0
 49116  1  0
 49117  1  0
 49118  1  0
 52119  1  1
 53120  1  0
 53121  1  0
 53122  1  0
 57123  1  1
 58124  1  0
 58125  1  0
 58126  1  0
  6 66  1  6
  5 64  1  0
  5 65  1  0
  4 62  1  0
  4 63  1  0
  3 60  1  0
  3 61  1  0
  1 59  1  0
  9 67  1  0
 38100  1  0
 39101  1  0
 39102  1  0
 39103  1  0
 40104  1  0
 40105  1  0
 40106  1  0
M  END


  Mrv1652309102218182D          

 58 59  0  0  1  0            999 V2000
   -1.8411   -1.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1266   -1.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4122   -0.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3023   -1.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0168   -0.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0168    0.1538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3023   -0.2587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4122    0.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1266   -0.2587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4122    0.9788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1266    1.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941    1.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8411    0.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3023    1.3913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3023    2.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4514    1.8807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0168    2.6288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4648    3.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3422    3.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972    2.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4041    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9562    2.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7012    3.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8943    3.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0168    3.4538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3023    3.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7313    3.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    3.4538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7313    4.6913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0168    5.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0168    5.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3023    4.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    5.1038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    5.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1602    4.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1602    5.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8747    5.1038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8747    5.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5891    6.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1602    6.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5891    4.6913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5891    3.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3036    3.4538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8747    3.4538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5891    3.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5891    2.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4096    2.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8747    2.6288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2102    1.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1602    2.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    2.6288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1602    1.3913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8747    0.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    0.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    0.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1602   -0.2587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7313   -0.2587    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7313   -1.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  4  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  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  2  0  0  0  0
 19 24  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  4  0  0  0
 42 44  1  0  0  0  0
 44 45  1  1  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 44 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  6  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
  6 57  1  0  0  0  0
 57 58  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0302604

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@H]1N=C(O)[C@@H](CC2=CC=CC=C2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](C(C)C)N(C)C(=O)[C@H](C)OC(=O)[C@@H](C)[C@H](CCCC#C)N=C1O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C44H68N6O8/c1-15-16-18-23-32-29(10)44(57)58-30(11)41(54)49(13)36(27(6)7)40(53)47-35(26(4)5)42(55)50(14)37(28(8)9)43(56)48(12)33(24-31-21-19-17-20-22-31)38(51)46-34(25(2)3)39(52)45-32/h1,17,19-22,25-30,32-37H,16,18,23-24H2,2-14H3,(H,45,52)(H,46,51)(H,47,53)/t29-,30-,32-,33+,34-,35-,36-,37+/m0/s1

> <INCHI_KEY>
KLTWAAGRSKZRSM-OLLKMYFESA-N

> <FORMULA>
C44H68N6O8

> <MOLECULAR_WEIGHT>
809.062

> <EXACT_MASS>
808.509863174

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
89.57238595218412

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,8S,11R,14R,17S,20S,21S)-14-benzyl-6,15,18-trihydroxy-2,4,10,13,21-pentamethyl-20-(pent-4-yn-1-yl)-5,8,11,17-tetrakis(propan-2-yl)-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-6,15,18-triene-3,9,12,22-tetrone

> <JCHEM_LOGP>
6.020282304846148

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.595880967391822

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3280142136743778

> <JCHEM_PKA_STRONGEST_BASIC>
4.125758805706591

> <JCHEM_POLAR_SURFACE_AREA>
185.0

> <JCHEM_REFRACTIVITY>
221.97600000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,8S,11R,14R,17S,20S,21S)-14-benzyl-6,15,18-trihydroxy-5,8,11,17-tetraisopropyl-2,4,10,13,21-pentamethyl-20-(pent-4-yn-1-yl)-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-6,15,18-triene-3,9,12,22-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.437  -2.793   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.103  -2.023   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.769  -1.253   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.564  -2.023   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.898  -1.253   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.898   0.287   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.564  -0.483   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -0.769   0.287   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.103  -0.483   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.769   1.827   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.103   2.597   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.349   3.502   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.437   1.827   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       0.564   2.597   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       0.564   4.137   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.843   3.511   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.898   4.907   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.868   6.051   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.639   5.731   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.115   4.267   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.621   3.946   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.652   5.091   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.176   6.556   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.669   6.876   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       1.898   6.447   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       0.564   7.217   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.232   7.217   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.565   6.447   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.232   8.757   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.898   9.527   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.898  11.067   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.564   8.757   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       4.565   9.527   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       4.565  11.067   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.899   8.757   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.899  10.297   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.233   9.527   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.233  11.067   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.566  11.837   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.899  11.837   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       8.566   8.757   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       8.566   7.217   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       9.900   6.447   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       7.233   6.447   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.566   5.677   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.566   4.137   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.098   5.516   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0       7.233   4.907   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0       7.859   3.500   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.899   4.137   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       4.565   4.907   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       5.899   2.597   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       7.233   1.827   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       4.565   1.827   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       4.565   0.287   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       5.899  -0.483   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       3.232  -0.483   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       3.232  -2.023   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   57                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   14                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   10   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   25                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   17   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   33                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   29   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   41                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   37   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   48                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   44   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55    6   58                                                  
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₄H₆₈N₆O₈

Average Mass

809.0620 Da

Monoisotopic Mass

808.50986 Da

IUPAC Name

(2S,5S,8S,11R,14R,17S,20S,21S)-14-benzyl-6,15,18-trihydroxy-2,4,10,13,21-pentamethyl-20-(pent-4-yn-1-yl)-5,8,11,17-tetrakis(propan-2-yl)-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-6,15,18-triene-3,9,12,22-tetrone

Traditional Name

(2S,5S,8S,11R,14R,17S,20S,21S)-14-benzyl-6,15,18-trihydroxy-5,8,11,17-tetraisopropyl-2,4,10,13,21-pentamethyl-20-(pent-4-yn-1-yl)-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-6,15,18-triene-3,9,12,22-tetrone

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H]1N=C(O)[C@@H](CC2=CC=CC=C2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](C(C)C)N(C)C(=O)[C@H](C)OC(=O)[C@@H](C)[C@H](CCCC#C)N=C1O)C(C)C

InChI Identifier

InChI=1S/C44H68N6O8/c1-15-16-18-23-32-29(10)44(57)58-30(11)41(54)49(13)36(27(6)7)40(53)47-35(26(4)5)42(55)50(14)37(28(8)9)43(56)48(12)33(24-31-21-19-17-20-22-31)38(51)46-34(25(2)3)39(52)45-32/h1,17,19-22,25-30,32-37H,16,18,23-24H2,2-14H3,(H,45,52)(H,46,51)(H,47,53)/t29-,30-,32-,33+,34-,35-,36-,37+/m0/s1

InChI Key

KLTWAAGRSKZRSM-OLLKMYFESA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteromonocyclic 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	6.02	ChemAxon
pKa (Strongest Acidic)	2.33	ChemAxon
pKa (Strongest Basic)	4.13	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	185 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	221.98 m³·mol⁻¹	ChemAxon
Polarizability	89.57 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00034736

Chemspider ID

9150045

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10974841

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Williams PG, Yoshida WY, Quon MK, Moore RE, Paul VJ: Ulongapeptin, a cytotoxic cyclic depsipeptide from a Palauan marine cyanobacterium Lyngbya sp. J Nat Prod. 2003 May;66(5):651-4. doi: 10.1021/np030050s. [PubMed:12762800 ]
LOTUS database [Link]

Showing NP-Card for (2s,5s,8s,11r,14r,17s,20s,21s)-14-benzyl-6,15,18-trihydroxy-5,8,11,17-tetraisopropyl-2,4,10,13,21-pentamethyl-20-(pent-4-yn-1-yl)-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-6,15,18-triene-3,9,12,22-tetrone (NP0302604)

MOL for NP0302604 ((2s,5s,8s,11r,14r,17s,20s,21s)-14-benzyl-6,15,18-trihydroxy-5,8,11,17-tetraisopropyl-2,4,10,13,21-pentamethyl-20-(pent-4-yn-1-yl)-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-6,15,18-triene-3,9,12,22-tetrone)

3D MOL for NP0302604 ((2s,5s,8s,11r,14r,17s,20s,21s)-14-benzyl-6,15,18-trihydroxy-5,8,11,17-tetraisopropyl-2,4,10,13,21-pentamethyl-20-(pent-4-yn-1-yl)-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-6,15,18-triene-3,9,12,22-tetrone)

3D SDF for NP0302604 ((2s,5s,8s,11r,14r,17s,20s,21s)-14-benzyl-6,15,18-trihydroxy-5,8,11,17-tetraisopropyl-2,4,10,13,21-pentamethyl-20-(pent-4-yn-1-yl)-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-6,15,18-triene-3,9,12,22-tetrone)

3D-SDF for NP0302604 ((2s,5s,8s,11r,14r,17s,20s,21s)-14-benzyl-6,15,18-trihydroxy-5,8,11,17-tetraisopropyl-2,4,10,13,21-pentamethyl-20-(pent-4-yn-1-yl)-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-6,15,18-triene-3,9,12,22-tetrone)

PDB for NP0302604 ((2s,5s,8s,11r,14r,17s,20s,21s)-14-benzyl-6,15,18-trihydroxy-5,8,11,17-tetraisopropyl-2,4,10,13,21-pentamethyl-20-(pent-4-yn-1-yl)-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-6,15,18-triene-3,9,12,22-tetrone)

3D PDB for NP0302604 ((2s,5s,8s,11r,14r,17s,20s,21s)-14-benzyl-6,15,18-trihydroxy-5,8,11,17-tetraisopropyl-2,4,10,13,21-pentamethyl-20-(pent-4-yn-1-yl)-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-6,15,18-triene-3,9,12,22-tetrone)

SMILES for NP0302604 ((2s,5s,8s,11r,14r,17s,20s,21s)-14-benzyl-6,15,18-trihydroxy-5,8,11,17-tetraisopropyl-2,4,10,13,21-pentamethyl-20-(pent-4-yn-1-yl)-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-6,15,18-triene-3,9,12,22-tetrone)

INCHI for NP0302604 ((2s,5s,8s,11r,14r,17s,20s,21s)-14-benzyl-6,15,18-trihydroxy-5,8,11,17-tetraisopropyl-2,4,10,13,21-pentamethyl-20-(pent-4-yn-1-yl)-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-6,15,18-triene-3,9,12,22-tetrone)

Structure for NP0302604 ((2s,5s,8s,11r,14r,17s,20s,21s)-14-benzyl-6,15,18-trihydroxy-5,8,11,17-tetraisopropyl-2,4,10,13,21-pentamethyl-20-(pent-4-yn-1-yl)-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-6,15,18-triene-3,9,12,22-tetrone)

3D Structure for NP0302604 ((2s,5s,8s,11r,14r,17s,20s,21s)-14-benzyl-6,15,18-trihydroxy-5,8,11,17-tetraisopropyl-2,4,10,13,21-pentamethyl-20-(pent-4-yn-1-yl)-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-6,15,18-triene-3,9,12,22-tetrone)