NP-MRD: Showing NP-Card for n-[15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-hydroxyphenyl)methyl]-6,13,16,21-tetrahydroxy-8-isopropyl-4,11-dimethyl-3,9,22-trioxo-2-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2,3-bis(sulfooxy)propanimidic acid (NP0310135)

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Record Information

Version

2.0

Created at

2022-09-11 05:13:39 UTC

Updated at

2022-09-11 05:13:39 UTC

NP-MRD ID

NP0310135

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-hydroxyphenyl)methyl]-6,13,16,21-tetrahydroxy-8-isopropyl-4,11-dimethyl-3,9,22-trioxo-2-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2,3-bis(sulfooxy)propanimidic acid

Description

N-[2-(butan-2-yl)-15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-hydroxyphenyl)methyl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-12-yl]-2,3-bis(sulfooxy)propanimidic acid 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. N-[2-(butan-2-yl)-15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-hydroxyphenyl)methyl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-12-yl]-2,3-bis(sulfooxy)propanimidic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241512442D          

 69 71  0  0  0  0            999 V2000
    3.4825    7.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5004    7.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950    6.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0718    7.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8129    5.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5362    5.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2981    5.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4049    6.5273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9531    5.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8463    4.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1602    3.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    3.1676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9528    3.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8237    4.1365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1613    2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1613    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8758    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5903    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3047    1.6498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0192    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7337    1.6498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0192    2.8873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4381    3.2842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7327    2.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7506    2.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    3.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0274    2.4284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780    2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4012    2.3973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6601    1.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0632    0.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0811   -0.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6242   -0.4740    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0522    0.2314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1963   -1.1793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3296   -0.9019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3654    0.7477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0887    1.1446    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6918    1.8679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4856    0.4214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8119    1.5415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6959    2.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1662    2.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4191    3.2221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4371    4.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1603    4.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7317    4.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7496    5.2997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0443    5.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5436    6.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790    5.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6611    6.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0622    6.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0801    7.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8034    7.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087    7.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320    7.7431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4908    6.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961    6.0935    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7675    6.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3843    5.7586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3664    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1076    5.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1255    4.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4550    4.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729    5.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2771    4.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5950    4.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7737    4.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 30 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  2  0  0  0  0
 38 41  1  0  0  0  0
 26 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  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 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  2  0  0  0  0
 53 60  1  0  0  0  0
 51 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
  5 63  1  0  0  0  0
 63 64  2  0  0  0  0
 47 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 11 68  1  0  0  0  0
  6 68  1  0  0  0  0
 68 69  2  0  0  0  0
M  END

     RDKit          3D

129131  0  0  0  0  0  0  0  0999 V2000
    5.2598    5.9215    2.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8871    6.0963    1.2879 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5269    5.8100    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4688    6.1000   -0.9424 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2566    5.2479   -0.1799 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9999    3.8176   -0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1649    3.1661    1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9740    1.7121    1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567    1.1507    0.6189 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5268    0.9833   -0.7830 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0660   -0.0981   -1.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5258    0.2326   -2.7048 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1866   -1.5084   -1.2119 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3689   -1.8552   -0.4602 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1510   -3.0112   -0.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9341   -3.9574   -1.3778 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3526   -3.1750    0.2892 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4996   -3.6803   -0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0884   -4.9060   -1.0763 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3530   -5.5392   -1.9962 S   0  0  0  0  0  6  0  0  0  0  0  0
    8.3254   -7.0371   -1.8961 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6637   -5.0840   -1.4080 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1793   -5.0359   -3.5802 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6004   -1.9656    0.9036 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4438   -2.0625    2.5646 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.6124   -2.7318    3.2118 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1475   -2.7572    2.9342 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4321   -0.4667    3.1573 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9383   -2.1290   -0.5654 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8266   -3.5435   -1.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8014   -1.4173   -0.8222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4924   -1.7056   -1.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9358   -1.3155   -2.2320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4996   -2.4067   -0.2664 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5722   -1.9740    1.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2629   -2.1264    1.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998   -3.0032    1.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8238   -2.4391   -0.8239 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7250   -1.4833   -1.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7995   -1.4522   -2.5868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5865   -0.5332   -0.5795 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9140   -1.1349   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8439   -2.2867    0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8673   -3.5398    0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8400   -4.6792    0.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7857   -4.5841    2.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7587   -5.7348    3.0758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7600   -3.3194    2.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6890   -3.2285    4.6524 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.7892   -2.1744    2.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0577    0.5323   -1.4941 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5877   -0.0094   -2.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1349    1.8844   -1.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3206    2.3945   -1.4408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1332    2.9521   -0.9608 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6993    4.0801   -0.2353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8307    4.7713   -1.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1080    4.1994    1.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3774    3.7252    2.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8590    2.3816   -0.6417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1149    2.1571    0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3310    1.5380    1.5754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6912    2.7450    0.5597 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3685    3.1970   -0.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7001    2.0450   -1.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1673    1.9013   -1.9196 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5314    2.7252   -2.9784 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1757    1.8354    1.2139 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5361    1.6683    1.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690    2.0561    2.6200 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4028    5.6575   -0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2483    6.7848   -1.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517    5.8913   -0.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9759    3.6463   -0.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7045    3.3658   -0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2398    3.4009    1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5824    3.6993    1.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1449    1.3027    2.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004241512442D          

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M  END
> <DATABASE_ID>
NP0310135

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1N2C(O)CCC(NC(=O)C(CCCNC(N)=N)NC(=O)C(NC(=O)C(COS(O)(=O)=O)OS(O)(=O)=O)C(C)OC(=O)C(NC(=O)C(CC3=CC=C(O)C(Cl)=C3)N(C)C1=O)C(C)C)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H60ClN9O18S2/c1-7-19(4)31-37(57)48(6)25(16-21-10-12-26(50)22(40)15-21)33(53)46-29(18(2)3)38(58)66-20(5)30(47-34(54)27(67-69(62,63)64)17-65-68(59,60)61)35(55)44-23(9-8-14-43-39(41)42)32(52)45-24-11-13-28(51)49(31)36(24)56/h10,12,15,18-20,23-25,27-31,50-51H,7-9,11,13-14,16-17H2,1-6H3,(H,44,55)(H,45,52)(H,46,53)(H,47,54)(H4,41,42,43)(H,59,60,61)(H,62,63,64)

> <INCHI_KEY>
CDNBDTGIQPIOQU-UHFFFAOYSA-N

> <FORMULA>
C39H60ClN9O18S2

> <MOLECULAR_WEIGHT>
1042.52

> <EXACT_MASS>
1041.3186262

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
99.46274991071525

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1-{[2-(butan-2-yl)-15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-(sulfooxy)ethoxy)sulfonic acid

> <ALOGPS_LOGP>
-1.04

> <JCHEM_LOGP>
-3.3764621223085896

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
-1.8603648400538617

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4699470106308503

> <JCHEM_PKA_STRONGEST_BASIC>
12.38657948556873

> <JCHEM_POLAR_SURFACE_AREA>
412.87999999999994

> <JCHEM_REFRACTIVITY>
247.77060000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{[15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-(sulfooxy)ethoxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       6.501  14.685   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.534  13.146   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.217  12.347   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.867  13.088   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.251  10.807   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       6.601  10.066   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       8.023  10.657   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.222  12.184   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.246   9.721   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.046   8.194   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.766   7.263   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       7.025   5.913   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       5.512   6.200   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.271   7.721   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.034   5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.034   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.368   3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.702   3.850   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       8.036   3.080   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       9.369   3.850   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      10.703   3.080   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       9.369   5.390   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       2.684   6.130   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       1.368   5.332   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.401   3.792   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.018   6.073   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       0.051   4.533   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -1.266   3.734   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.616   4.475   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.232   2.195   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.118   1.454   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.151  -0.086   0.000  0.00  0.00           O+0
HETATM   33  S   UNK     0      -1.165  -0.885   0.000  0.00  0.00           S+0
HETATM   34  O   UNK     0      -1.964   0.432   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -0.366  -2.201   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -2.482  -1.684   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -2.549   1.396   0.000  0.00  0.00           O+0
HETATM   38  S   UNK     0      -3.899   2.137   0.000  0.00  0.00           S+0
HETATM   39  O   UNK     0      -3.158   3.487   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -4.640   0.787   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -5.249   2.877   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.299   5.274   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.177   4.009   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.649   6.015   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -2.683   7.554   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -4.033   8.295   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -1.366   8.353   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0      -1.399   9.893   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      -0.083  10.691   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -1.015  11.917   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       1.267   9.951   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.234  11.490   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.116  12.231   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.150  13.771   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -1.500  14.512   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -2.816  13.713   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -4.166  14.454   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -2.783  12.173   0.000  0.00  0.00           C+0
HETATM   59 Cl   UNK     0      -4.099  11.374   0.000  0.00  0.00          Cl+0
HETATM   60  C   UNK     0      -1.433  11.432   0.000  0.00  0.00           C+0
HETATM   61  N   UNK     0       2.584  10.749   0.000  0.00  0.00           N+0
HETATM   62  C   UNK     0       2.551  12.289   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       3.934  10.009   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       3.968   8.469   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -2.716   9.094   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -2.749  10.634   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -4.251   9.222   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       6.711   8.385   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       5.178   8.238   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   63                                                  
CONECT    6    5    7   68                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   68                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   15   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   42                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   37                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33                                                            
CONECT   37   30   38                                                       
CONECT   38   37   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38                                                            
CONECT   42   26   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   65                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   61                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   60                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   53                                                       
CONECT   61   51   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61    5   64                                                  
CONECT   64   63                                                            
CONECT   65   47   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65                                                            
CONECT   68   11    6   69                                                  
CONECT   69   68                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  142    0
END

View in JSmol

Synonyms

Value	Source
N-[2-(Butan-2-yl)-15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-hydroxyphenyl)methyl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2,3-bis(sulfooxy)propanimidate	Generator
N-[2-(Butan-2-yl)-15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-hydroxyphenyl)methyl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2,3-bis(sulphooxy)propanimidate	Generator
N-[2-(Butan-2-yl)-15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-hydroxyphenyl)methyl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2,3-bis(sulphooxy)propanimidic acid	Generator

Chemical Formula

C₃₉H₆₀ClN₉O₁₈S₂

Average Mass

1042.5200 Da

Monoisotopic Mass

1041.31863 Da

IUPAC Name

(1-{[2-(butan-2-yl)-15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-(sulfooxy)ethoxy)sulfonic acid

Traditional Name

1-{[15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-(sulfooxy)ethoxysulfonic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C1N2C(O)CCC(NC(=O)C(CCCNC(N)=N)NC(=O)C(NC(=O)C(COS(O)(=O)=O)OS(O)(=O)=O)C(C)OC(=O)C(NC(=O)C(CC3=CC=C(O)C(Cl)=C3)N(C)C1=O)C(C)C)C2=O

InChI Identifier

InChI=1S/C39H60ClN9O18S2/c1-7-19(4)31-37(57)48(6)25(16-21-10-12-26(50)22(40)15-21)33(53)46-29(18(2)3)38(58)66-20(5)30(47-34(54)27(67-69(62,63)64)17-65-68(59,60)61)35(55)44-23(9-8-14-43-39(41)42)32(52)45-24-11-13-28(51)49(31)36(24)56/h10,12,15,18-20,23-25,27-31,50-51H,7-9,11,13-14,16-17H2,1-6H3,(H,44,55)(H,45,52)(H,46,53)(H,47,54)(H4,41,42,43)(H,59,60,61)(H,62,63,64)

InChI Key

CDNBDTGIQPIOQU-UHFFFAOYSA-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
Alpha-amino acid ester
Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
2-halophenol
2-chlorophenol
1-hydroxy-2-unsubstituted benzenoid
Halobenzene
Delta-lactam
Chlorobenzene
Phenol
Piperidinone
Monosaccharide
Benzenoid
Sulfate-ester
Sulfuric acid monoester
Aryl halide
Piperidine
Aryl chloride
Monocyclic benzene moiety
Alkyl sulfate
Sulfuric acid ester
Tertiary carboxylic acid amide
Organic sulfuric acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Guanidine
Lactam
Lactone
Carboximidamide
Monocarboxylic acid or derivatives
Alkanolamine
Oxacycle
Azacycle
Carboxylic acid derivative
Organoheterocyclic compound
Hydrocarbon derivative
Organonitrogen compound
Organic oxygen compound
Organochloride
Carbonyl group
Organooxygen compound
Organohalogen compound
Organopnictogen compound
Organic oxide
Imine
Organic nitrogen 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	-1	ALOGPS
logP	-3.4	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	-2.5	ChemAxon
pKa (Strongest Basic)	12.39	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	412.88 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	247.77 m³·mol⁻¹	ChemAxon
Polarizability	99.46 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-hydroxyphenyl)methyl]-6,13,16,21-tetrahydroxy-8-isopropyl-4,11-dimethyl-3,9,22-trioxo-2-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2,3-bis(sulfooxy)propanimidic acid (NP0310135)

MOL for NP0310135 (n-[15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-hydroxyphenyl)methyl]-6,13,16,21-tetrahydroxy-8-isopropyl-4,11-dimethyl-3,9,22-trioxo-2-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2,3-bis(sulfooxy)propanimidic acid)

3D MOL for NP0310135 (n-[15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-hydroxyphenyl)methyl]-6,13,16,21-tetrahydroxy-8-isopropyl-4,11-dimethyl-3,9,22-trioxo-2-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2,3-bis(sulfooxy)propanimidic acid)

3D SDF for NP0310135 (n-[15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-hydroxyphenyl)methyl]-6,13,16,21-tetrahydroxy-8-isopropyl-4,11-dimethyl-3,9,22-trioxo-2-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2,3-bis(sulfooxy)propanimidic acid)

3D-SDF for NP0310135 (n-[15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-hydroxyphenyl)methyl]-6,13,16,21-tetrahydroxy-8-isopropyl-4,11-dimethyl-3,9,22-trioxo-2-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2,3-bis(sulfooxy)propanimidic acid)

PDB for NP0310135 (n-[15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-hydroxyphenyl)methyl]-6,13,16,21-tetrahydroxy-8-isopropyl-4,11-dimethyl-3,9,22-trioxo-2-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2,3-bis(sulfooxy)propanimidic acid)

3D PDB for NP0310135 (n-[15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-hydroxyphenyl)methyl]-6,13,16,21-tetrahydroxy-8-isopropyl-4,11-dimethyl-3,9,22-trioxo-2-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2,3-bis(sulfooxy)propanimidic acid)

SMILES for NP0310135 (n-[15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-hydroxyphenyl)methyl]-6,13,16,21-tetrahydroxy-8-isopropyl-4,11-dimethyl-3,9,22-trioxo-2-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2,3-bis(sulfooxy)propanimidic acid)

INCHI for NP0310135 (n-[15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-hydroxyphenyl)methyl]-6,13,16,21-tetrahydroxy-8-isopropyl-4,11-dimethyl-3,9,22-trioxo-2-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2,3-bis(sulfooxy)propanimidic acid)

Structure for NP0310135 (n-[15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-hydroxyphenyl)methyl]-6,13,16,21-tetrahydroxy-8-isopropyl-4,11-dimethyl-3,9,22-trioxo-2-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2,3-bis(sulfooxy)propanimidic acid)

3D Structure for NP0310135 (n-[15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-hydroxyphenyl)methyl]-6,13,16,21-tetrahydroxy-8-isopropyl-4,11-dimethyl-3,9,22-trioxo-2-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2,3-bis(sulfooxy)propanimidic acid)