NP-MRD: Showing NP-Card for 17-carbamimidamido-3-hydroxy-n-[5,8,11,14,17-pentahydroxy-6-(c-hydroxycarbonimidoylmethyl)-9-(1-hydroxyethyl)-3,19-dimethyl-15-(2-methylpropyl)-2-oxo-12-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]heptadecanimidic acid (NP0309866)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-11 04:44:57 UTC

Updated at

2022-09-11 04:44:57 UTC

NP-MRD ID

NP0309866

Secondary Accession Numbers

None

Natural Product Identification

Common Name

17-carbamimidamido-3-hydroxy-n-[5,8,11,14,17-pentahydroxy-6-(c-hydroxycarbonimidoylmethyl)-9-(1-hydroxyethyl)-3,19-dimethyl-15-(2-methylpropyl)-2-oxo-12-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]heptadecanimidic acid

Description

N-[12-(butan-2-yl)-5,8,11,14,17-pentahydroxy-6-[(C-hydroxycarbonimidoyl)methyl]-9-(1-hydroxyethyl)-3,19-dimethyl-15-(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]-17-carbamimidamido-3-hydroxyheptadecanimidic 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. Based on a literature review very few articles have been published on N-[12-(butan-2-yl)-5,8,11,14,17-pentahydroxy-6-[(C-hydroxycarbonimidoyl)methyl]-9-(1-hydroxyethyl)-3,19-dimethyl-15-(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]-17-carbamimidamido-3-hydroxyheptadecanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112206442D          

 66 66  0  0  0  0            999 V2000
   -0.4448    7.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2084    6.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3197    5.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0833    5.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    5.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    6.2195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    6.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8974    6.8870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    5.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3197    5.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0833    5.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356    6.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1946    4.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9139    2.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1522    5.3469    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
  6  5  1  4  0  0  0
  6  7  2  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
 11 13  1  0  0  0  0
 14  9  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 17  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 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  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  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
 17 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
 49 47  1  4  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 57 52  1  4  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 64 60  1  4  0  0  0
 64 65  2  0  0  0  0
  5 65  1  0  0  0  0
 65 66  1  0  0  0  0
M  END

     RDKit          3D

148148  0  0  0  0  0  0  0  0999 V2000
  -11.2495    5.1633   -1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3932    4.5486   -0.7145 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9306    4.6198    0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8852    5.7675    1.0319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0468    4.3620    1.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1376    3.1365    1.0358 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0291    2.1063    0.7792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4448    1.1712    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7001    0.6257    0.7853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1026    0.3871   -1.0035 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9334    1.1254   -2.1542 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.3640    1.1605   -1.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2846    2.2839   -2.4345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9025    0.1744   -1.5638 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8197   -0.1236   -2.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0914    0.6673   -2.9266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1314   -1.3793   -1.6178 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9810   -2.6403   -1.7703 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3448   -2.5711   -2.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6060   -3.6196   -0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3815   -3.3248    0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8072   -1.5717   -1.8782 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6572   -1.7321   -2.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0968   -2.0922   -3.3706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5166   -1.6109   -1.1010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6904   -2.8874   -1.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5033   -4.0889   -0.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9256   -4.0794    0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8459   -5.4026   -1.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6914   -0.5620   -1.6351 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1532    0.4477   -1.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3939    1.2707   -1.9966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2524    0.8475    0.2791 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2627   -0.2684    1.1798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574   -0.9365    1.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2869   -1.9876    2.2808 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1097   -0.5976    0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2019   -0.3789    1.8267 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5198   -1.4678    2.5813 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2995    0.5220    1.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0724    0.1601    0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8140   -1.1170    0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8582   -1.2514    1.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8278   -0.1129    1.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5503    0.0222   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4213    1.2478   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1591    1.5233   -1.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9563    2.7750   -1.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0142    2.8390   -0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2409    2.0483   -0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2341    0.5827   -0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7149    0.1421   -0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5434    0.5082    0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9198    0.0574    0.4467 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2100   -1.3199    0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1618   -1.9143   -0.4906 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5404   -2.0959    1.1772 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7065   -3.1387    1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4137    1.7908    0.5073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4486    2.2591    1.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6199    1.3716   -0.0229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8959    1.6350    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5235    2.4720   -0.5972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7732    1.0891    1.2472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1236   -0.1057    1.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2811    2.0295    2.1848 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2204    2.8572    2.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3888    3.6162    3.3250 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3662    6.5943    0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5900    4.0361    2.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4104    5.2228    1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6269    3.5911    0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5709   -0.2053    1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7190   -0.5918   -0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7539    0.4258   -3.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7143    0.2745   -1.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6167    2.1002   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9541    1.2198   -2.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6047    2.5348   -1.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5094    0.1989   -3.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1396   -1.3128   -0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3971   -3.1540   -2.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6037   -3.4112   -2.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1333   -2.7260   -1.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6053   -1.6654   -2.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7289   -4.6707   -0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5510   -3.4430   -0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4677   -3.4349    0.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9458   -3.8163    1.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2307   -2.2277    0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5018   -1.3472   -3.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8108   -1.4119   -0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7933   -2.8118   -0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3481   -2.9156   -2.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4762   -4.0211   -1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0125   -3.1000    0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1676   -4.6397    1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8655   -4.6809    0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8321   -5.2698   -1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8826   -6.0692   -0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4507   -5.9087   -2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0343    2.1448   -1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2942    1.4231    0.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843   -2.5279    2.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4791   -1.5211    0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1123    0.1817    0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6076    0.2858    2.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8123   -2.2716    2.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9648    0.6589    2.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8303    1.5265    1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3404    0.1268   -0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7895    0.9949   -0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2185   -2.0425    0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3832   -1.1571   -0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4500   -1.3590    2.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4147   -2.1894    1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6056   -0.3007    1.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3782    0.8759    1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1284   -0.8951   -0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8848    0.1703   -0.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1186    1.2235    0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7620    2.1176    0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6334    0.6351   -1.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3825    1.7655   -2.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2910    3.1261   -2.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2042    3.5787   -0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5334    2.7048    0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3610    3.9348   -0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9784    2.4924   -1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8152    2.2848    0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8765    0.0844    0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7954    0.1627   -1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7448   -0.9682   -0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0471    0.6577   -1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2005   -0.0205    1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5744    1.5678    0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6600    0.7631    0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9477   -2.7044   -1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1332   -1.5456   -0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1057    2.7356   -0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3893    2.8331    2.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2865    1.4662    2.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6389    3.0000    2.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6989    0.6159    0.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9173   -0.7506    2.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5584   -0.7115    1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4426    0.3128    2.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5837    4.1151    3.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 20  1  0
 20 18  1  0
 18 19  1  0
 18 17  1  0
 17 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 25 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 55 57  2  0
 33 59  1  0
 59 60  1  0
 59 61  1  0
 61 62  1  0
 62 63  2  0
 62 64  1  0
 64 65  1  0
 64 66  1  0
 66 67  2  0
 67 68  1  0
 67  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 15 17  1  0
 21 88  1  0
 21 89  1  0
 21 90  1  0
 20 86  1  0
 20 87  1  0
 18 82  1  6
 19 83  1  0
 19 84  1  0
 19 85  1  0
 17 81  1  1
 24 91  1  0
 25 92  1  1
 26 93  1  0
 26 94  1  0
 27 95  1  0
 28 96  1  0
 28 97  1  0
 28 98  1  0
 29 99  1  0
 29100  1  0
 29101  1  0
 32102  1  0
 33103  1  1
 36104  1  0
 37105  1  0
 37106  1  0
 38107  1  1
 39108  1  0
 40109  1  0
 40110  1  0
 41111  1  0
 41112  1  0
 42113  1  0
 42114  1  0
 43115  1  0
 43116  1  0
 44117  1  0
 44118  1  0
 45119  1  0
 45120  1  0
 46121  1  0
 46122  1  0
 47123  1  0
 47124  1  0
 48125  1  0
 48126  1  0
 49127  1  0
 49128  1  0
 50129  1  0
 50130  1  0
 51131  1  0
 51132  1  0
 52133  1  0
 52134  1  0
 53135  1  0
 53136  1  0
 54137  1  0
 56138  1  0
 56139  1  0
 57 58  1  0
 59140  1  6
 60141  1  0
 60142  1  0
 60143  1  0
 64144  1  6
 65145  1  0
 65146  1  0
 65147  1  0
 68148  1  0
  6 72  1  6
  5 70  1  0
  5 71  1  0
  4 69  1  0
  2  1  1  0
  9 73  1  0
 10 74  1  1
 16 80  1  0
 11 75  1  6
 12 76  1  0
 12 77  1  0
 12 78  1  0
 13 79  1  0
M  END


  Mrv1652309112206442D          

 66 66  0  0  0  0            999 V2000
   -0.4448    7.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2084    6.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3197    5.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0833    5.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    5.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    6.2195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    6.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8974    6.8870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    5.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3197    5.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0833    5.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356    6.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1946    4.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9139    2.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1522    5.3469    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
  6  5  1  4  0  0  0
  6  7  2  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
 11 13  1  0  0  0  0
 14  9  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 17  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 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  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  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
 17 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
 49 47  1  4  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 57 52  1  4  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 64 60  1  4  0  0  0
 64 65  2  0  0  0  0
  5 65  1  0  0  0  0
 65 66  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0309866

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1N=C(O)C(CC(C)C)N=C(O)C(N=C(O)CC(O)CCCCCCCCCCCCCCNC(N)=N)C(C)OC(=O)C(C)N=C(O)C(CC(O)=N)N=C(O)C(N=C1O)C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C45H82N10O11/c1-8-27(4)36-41(62)55-37(29(6)56)42(63)52-33(25-34(46)58)39(60)50-28(5)44(65)66-30(7)38(43(64)51-32(23-26(2)3)40(61)54-36)53-35(59)24-31(57)21-19-17-15-13-11-9-10-12-14-16-18-20-22-49-45(47)48/h26-33,36-38,56-57H,8-25H2,1-7H3,(H2,46,58)(H,50,60)(H,51,64)(H,52,63)(H,53,59)(H,54,61)(H,55,62)(H4,47,48,49)

> <INCHI_KEY>
PFOSRPXICLQBQM-UHFFFAOYSA-N

> <FORMULA>
C45H82N10O11

> <MOLECULAR_WEIGHT>
939.21

> <EXACT_MASS>
938.6164535

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
148

> <JCHEM_AVERAGE_POLARIZABILITY>
104.13019531068466

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[12-(butan-2-yl)-5,8,11,14,17-pentahydroxy-6-[(C-hydroxycarbonimidoyl)methyl]-9-(1-hydroxyethyl)-3,19-dimethyl-15-(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]-17-carbamimidamido-3-hydroxyheptadecanimidic acid

> <JCHEM_LOGP>
4.687823558551946

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.2274815864497644

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7297847761679557

> <JCHEM_PKA_STRONGEST_BASIC>
12.265241454989681

> <JCHEM_POLAR_SURFACE_AREA>
368.2800000000001

> <JCHEM_REFRACTIVITY>
268.91270000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
17-carbamimidamido-3-hydroxy-N-[5,8,11,14,17-pentahydroxy-6-(C-hydroxycarbonimidoylmethyl)-9-(1-hydroxyethyl)-3,19-dimethyl-15-(2-methylpropyl)-2-oxo-12-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]heptadecanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.830  13.197   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.256  12.614   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.463  11.088   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.889  10.505   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.246  10.145   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.770  11.610   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.770  11.610   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.675  12.856   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.246  10.145   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.463  11.088   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.889  10.505   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.106  11.448   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.097   8.979   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       2.667   9.240   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       5.335   7.700   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.668   5.390   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.002   7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.336   5.390   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      10.669   7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.337   7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.670   6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.004   7.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.672   7.700   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.005   6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.339   7.700   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      22.673   6.930   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      24.006   7.700   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      25.340   6.930   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      26.674   7.700   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      28.007   6.930   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      29.341   7.700   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      30.675   6.930   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      32.008   7.700   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0      30.675   5.390   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0       2.667   3.080   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       1.334   0.770   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -0.000   3.080   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0      -0.000   0.000   0.000  0.00  0.00           N+0
HETATM   56  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   57  N   UNK     0      -0.000   4.620   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -3.573   4.914   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   64  N   UNK     0      -2.667   7.700   0.000  0.00  0.00           N+0
HETATM   65  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      -4.017   9.981   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   65                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   42                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   17   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   57                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   52   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   64                                                  
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61                                                            
CONECT   64   60   65                                                       
CONECT   65   64    5   66                                                  
CONECT   66   65                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  132    0
END

View in JSmol

Synonyms

Value	Source
N-[12-(Butan-2-yl)-5,8,11,14,17-pentahydroxy-6-[(C-hydroxycarbonimidoyl)methyl]-9-(1-hydroxyethyl)-3,19-dimethyl-15-(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]-17-carbamimidamido-3-hydroxyheptadecanimidate	Generator

Chemical Formula

C₄₅H₈₂N₁₀O₁₁

Average Mass

939.2100 Da

Monoisotopic Mass

938.61645 Da

IUPAC Name

Traditional Name

17-carbamimidamido-3-hydroxy-N-[5,8,11,14,17-pentahydroxy-6-(C-hydroxycarbonimidoylmethyl)-9-(1-hydroxyethyl)-3,19-dimethyl-15-(2-methylpropyl)-2-oxo-12-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]heptadecanimidic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C1N=C(O)C(CC(C)C)N=C(O)C(N=C(O)CC(O)CCCCCCCCCCCCCCNC(N)=N)C(C)OC(=O)C(C)N=C(O)C(CC(O)=N)N=C(O)C(N=C1O)C(C)O

InChI Identifier

InChI=1S/C45H82N10O11/c1-8-27(4)36-41(62)55-37(29(6)56)42(63)52-33(25-34(46)58)39(60)50-28(5)44(65)66-30(7)38(43(64)51-32(23-26(2)3)40(61)54-36)53-35(59)24-31(57)21-19-17-15-13-11-9-10-12-14-16-18-20-22-49-45(47)48/h26-33,36-38,56-57H,8-25H2,1-7H3,(H2,46,58)(H,50,60)(H,51,64)(H,52,63)(H,53,59)(H,54,61)(H,55,62)(H4,47,48,49)

InChI Key

PFOSRPXICLQBQM-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
Macrolactam
Alpha-amino acid ester
Alpha-amino acid or derivatives
Cyclic carboximidic acid
Secondary alcohol
Lactone
Guanidine
Carboxylic acid ester
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Imine
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	4.69	ChemAxon
pKa (Strongest Acidic)	2.73	ChemAxon
pKa (Strongest Basic)	12.27	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	368.28 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	268.91 m³·mol⁻¹	ChemAxon
Polarizability	104.13 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

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

163059006

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 17-carbamimidamido-3-hydroxy-n-[5,8,11,14,17-pentahydroxy-6-(c-hydroxycarbonimidoylmethyl)-9-(1-hydroxyethyl)-3,19-dimethyl-15-(2-methylpropyl)-2-oxo-12-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]heptadecanimidic acid (NP0309866)

MOL for NP0309866 (17-carbamimidamido-3-hydroxy-n-[5,8,11,14,17-pentahydroxy-6-(c-hydroxycarbonimidoylmethyl)-9-(1-hydroxyethyl)-3,19-dimethyl-15-(2-methylpropyl)-2-oxo-12-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]heptadecanimidic acid)

3D MOL for NP0309866 (17-carbamimidamido-3-hydroxy-n-[5,8,11,14,17-pentahydroxy-6-(c-hydroxycarbonimidoylmethyl)-9-(1-hydroxyethyl)-3,19-dimethyl-15-(2-methylpropyl)-2-oxo-12-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]heptadecanimidic acid)

3D SDF for NP0309866 (17-carbamimidamido-3-hydroxy-n-[5,8,11,14,17-pentahydroxy-6-(c-hydroxycarbonimidoylmethyl)-9-(1-hydroxyethyl)-3,19-dimethyl-15-(2-methylpropyl)-2-oxo-12-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]heptadecanimidic acid)

3D-SDF for NP0309866 (17-carbamimidamido-3-hydroxy-n-[5,8,11,14,17-pentahydroxy-6-(c-hydroxycarbonimidoylmethyl)-9-(1-hydroxyethyl)-3,19-dimethyl-15-(2-methylpropyl)-2-oxo-12-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]heptadecanimidic acid)

PDB for NP0309866 (17-carbamimidamido-3-hydroxy-n-[5,8,11,14,17-pentahydroxy-6-(c-hydroxycarbonimidoylmethyl)-9-(1-hydroxyethyl)-3,19-dimethyl-15-(2-methylpropyl)-2-oxo-12-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]heptadecanimidic acid)

3D PDB for NP0309866 (17-carbamimidamido-3-hydroxy-n-[5,8,11,14,17-pentahydroxy-6-(c-hydroxycarbonimidoylmethyl)-9-(1-hydroxyethyl)-3,19-dimethyl-15-(2-methylpropyl)-2-oxo-12-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]heptadecanimidic acid)

SMILES for NP0309866 (17-carbamimidamido-3-hydroxy-n-[5,8,11,14,17-pentahydroxy-6-(c-hydroxycarbonimidoylmethyl)-9-(1-hydroxyethyl)-3,19-dimethyl-15-(2-methylpropyl)-2-oxo-12-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]heptadecanimidic acid)

INCHI for NP0309866 (17-carbamimidamido-3-hydroxy-n-[5,8,11,14,17-pentahydroxy-6-(c-hydroxycarbonimidoylmethyl)-9-(1-hydroxyethyl)-3,19-dimethyl-15-(2-methylpropyl)-2-oxo-12-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]heptadecanimidic acid)

Structure for NP0309866 (17-carbamimidamido-3-hydroxy-n-[5,8,11,14,17-pentahydroxy-6-(c-hydroxycarbonimidoylmethyl)-9-(1-hydroxyethyl)-3,19-dimethyl-15-(2-methylpropyl)-2-oxo-12-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]heptadecanimidic acid)

3D Structure for NP0309866 (17-carbamimidamido-3-hydroxy-n-[5,8,11,14,17-pentahydroxy-6-(c-hydroxycarbonimidoylmethyl)-9-(1-hydroxyethyl)-3,19-dimethyl-15-(2-methylpropyl)-2-oxo-12-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]heptadecanimidic acid)