NP-MRD: Showing NP-Card for {5,8,11,14,17,20,23-heptahydroxy-21-[2-(c-hydroxycarbonimidoyl)ethyl]-6,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2-oxo-3,12-bis(sec-butyl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl}acetic acid (NP0295489)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-10 04:28:53 UTC

Updated at

2022-09-10 04:28:53 UTC

NP-MRD ID

NP0295489

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{5,8,11,14,17,20,23-heptahydroxy-21-[2-(c-hydroxycarbonimidoyl)ethyl]-6,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2-oxo-3,12-bis(sec-butyl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl}acetic acid

Description

2-[3,12-Bis(butan-2-yl)-5,8,11,14,17,20,23-heptahydroxy-21-[2-(C-hydroxycarbonimidoyl)ethyl]-6,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl]acetic 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 2-[3,12-bis(butan-2-yl)-5,8,11,14,17,20,23-heptahydroxy-21-[2-(C-hydroxycarbonimidoyl)ethyl]-6,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl]acetic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102206282D          

 74 74  0  0  0  0            999 V2000
    1.1462   -6.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4939   -5.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052   -4.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3688   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -4.9820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119   -5.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0342   -4.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7978   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4500   -4.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9091   -3.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   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
   -3.2368   -4.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7717   -1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    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
   -1.4289    3.3000    0.0000 C   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
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    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 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
    0.7145    1.2375    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
   -0.7145   -0.4125    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
   -1.4289   -1.6500    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
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    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
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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
    1.4377   -4.1094    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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 17  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 25  1  4  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 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
 35 37  1  0  0  0  0
 38 33  1  4  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 46 41  1  4  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 55 49  1  4  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
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  0  0  0  0
 59 72  1  0  0  0  0
 72 73  1  0  0  0  0
  5 73  1  0  0  0  0
 73 74  2  0  0  0  0
M  END

     RDKit          3D

170170  0  0  0  0  0  0  0  0999 V2000
    2.9798   -4.7081    0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9172   -5.2382    0.0476 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8852   -5.8509   -0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9987   -6.5559   -1.6192 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6001   -5.8578    0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3928   -4.7374    1.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3544   -3.3649    0.6792 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2264   -2.4329    1.7677 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   -1.2677    1.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4745   -0.4892    3.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5320   -0.6465    0.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6605    0.1019    1.5524 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8874    0.0856    0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0465    0.8052    1.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5499    0.1637    2.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6537    0.9675    3.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8389    1.3155    2.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7659    0.3454    1.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2859   -0.5939    0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3645   -1.5213    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4641   -0.7377   -0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5516   -1.6431   -0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6011   -0.7206   -1.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0470   -2.5431   -2.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2531    1.3478    1.9023 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3876    2.3009    1.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733    2.5079    2.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4520    3.2710    0.5595 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8666    3.6790    0.2205 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8123    4.6726   -0.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    4.4297    1.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9359    4.8362    1.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7392    4.4790    0.8647 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1952    5.0539    0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199    6.2294    0.7556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7776    4.5528   -1.0330 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6090    5.6159   -1.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8361    6.8548   -2.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970    6.5893   -3.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8141    7.8144   -2.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4348    3.3347   -1.0030 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4365    2.7533   -0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5481    1.3752   -0.9252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6046    3.3132    0.1713 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6754    3.7989   -0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8135    4.3981   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7509    4.5484    1.2040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9661    4.8152   -0.6839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0679    2.4919    1.1438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4947    1.7096    1.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5581    1.8643    3.3319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0700    0.3526    1.5227 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4195    0.2767    2.2262 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9088   -1.1270    2.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4162    1.2680    1.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8659    1.0211    0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1798    0.1457    0.1856 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1354   -0.4764   -0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4752    0.2148   -2.0412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7707   -1.9240   -1.1140 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5838   -2.4126   -2.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0594   -2.3291   -2.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6384   -3.1037   -1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6727   -2.8679   -3.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6714   -2.7314   -0.0133 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0330   -3.6653    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5099   -4.0479    1.7914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8693   -4.4225   -0.0375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2801   -5.4820   -0.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1530   -6.5448   -0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5000   -6.1717    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3906   -7.6161   -1.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8400   -3.5819   -0.4795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217   -3.1542   -0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2888   -2.1918   -1.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469   -7.1968   -1.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426   -5.7751   -0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4781   -6.8593    0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4157   -4.9253    2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3204   -4.7171    1.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3565   -3.2391    0.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471   -0.2472    3.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9306   -1.3565    0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9598    0.1027    0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9483   -0.5665    2.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7062    0.4370   -0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2187   -0.9967    0.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8518    0.9517    0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7395    1.8459    1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7081    0.2015    3.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7226   -0.9027    2.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977    1.9248    3.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0111    0.4564    4.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5064    2.0408    1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4804    1.9898    3.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2680   -0.3024    2.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6661    0.9093    1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4229   -1.2151    1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9334    0.0077   -0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7135   -2.1855    1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8707   -2.1742   -0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9622   -0.0968    0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0783   -0.1225   -1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9834   -2.2116   -0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6936    0.1682   -0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5779   -1.2616   -1.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2328   -0.3758   -2.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5738   -3.4603   -1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3514   -1.9509   -2.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9391   -2.8217   -2.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9410    2.8265   -0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5050    2.8393   -0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0500    5.4253   -0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8145    5.1266   -1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667    4.1515   -1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5660    3.8270    2.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9769    5.3566    1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9859    5.8873    0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4015    4.1283    0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5381    4.8061    1.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8157    6.3990    1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1040    4.4042   -1.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1621    5.2395   -2.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3677    5.9538   -0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4578    7.4034   -1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424    7.3059   -3.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2967    6.7434   -2.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2217    5.5680   -3.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2954    8.5990   -3.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4509    7.1767   -3.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4471    8.2460   -1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4505    0.7384   -0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1948    4.2672    0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0899    2.9474   -1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2393    4.5833   -1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0373    5.1283   -1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3440    2.3379    3.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3905   -0.3551    2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2165    0.5543    3.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6387   -1.3743    1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3025   -1.3913    3.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0353   -1.7933    2.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0755    2.3142    1.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3487    1.2270    2.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8911    1.4347    0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8703   -0.0231   -0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2018    1.5925   -0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7266    0.4728   -2.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7139   -1.8325   -1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2997   -1.7769   -3.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2947   -3.4297   -2.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3900   -1.2642   -2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6341   -2.6332   -0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0395   -3.0754   -0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9008   -4.1438   -1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9108   -3.9454   -3.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9224   -2.8010   -4.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5969   -2.3594   -3.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8642   -4.0542    2.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4159   -5.0020    0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3335   -6.0030   -1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8151   -5.0811   -1.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5919   -7.1571    0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2974   -6.8724   -0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8602   -5.1775   -0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6183   -6.3581    1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4467   -8.0556   -1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1117   -8.3213   -1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8975   -7.0567   -2.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049   -2.6908   -2.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
 56 55  1  0
 55 53  1  0
 53 54  1  0
 53 52  1  0
 52 57  1  0
 57 58  2  0
 58 59  1  0
 58 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 62 64  1  0
 60 65  1  0
 65 66  2  0
 66 67  1  0
 66 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 70 72  1  0
 68 73  1  0
 73 74  2  0
 74 75  1  0
 74  7  1  0
  7  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 12 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 36 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 48  1  0
 46 47  2  0
 44 49  1  0
 49 50  2  0
 50 51  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 50 52  1  0
 56145  1  0
 56146  1  0
 56147  1  0
 55143  1  0
 55144  1  0
 53139  1  1
 54140  1  0
 54141  1  0
 54142  1  0
 52138  1  1
 59148  1  0
 60149  1  6
 61150  1  0
 61151  1  0
 62152  1  0
 63153  1  0
 63154  1  0
 63155  1  0
 64156  1  0
 64157  1  0
 64158  1  0
 67159  1  0
 68160  1  1
 69161  1  0
 69162  1  0
 70163  1  0
 71164  1  0
 71165  1  0
 71166  1  0
 72167  1  0
 72168  1  0
 72169  1  0
 75170  1  0
  7 81  1  6
  6 79  1  0
  6 80  1  0
  5 77  1  0
  5 78  1  0
  4 76  1  0
  2  1  1  0
 10 82  1  0
 11 83  1  0
 11 84  1  0
 12 85  1  1
 13 86  1  0
 13 87  1  0
 14 88  1  0
 14 89  1  0
 15 90  1  0
 15 91  1  0
 16 92  1  0
 16 93  1  0
 17 94  1  0
 17 95  1  0
 18 96  1  0
 18 97  1  0
 19 98  1  0
 19 99  1  0
 20100  1  0
 20101  1  0
 21102  1  0
 21103  1  0
 22104  1  0
 23105  1  0
 23106  1  0
 23107  1  0
 24108  1  0
 24109  1  0
 24110  1  0
 28111  1  6
 35121  1  0
 36122  1  6
 37123  1  0
 37124  1  0
 38125  1  0
 39126  1  0
 39127  1  0
 39128  1  0
 40129  1  0
 40130  1  0
 40131  1  0
 43132  1  0
 44133  1  1
 45134  1  0
 45135  1  0
 48136  1  0
 51137  1  0
 29112  1  6
 30113  1  0
 30114  1  0
 30115  1  0
 31116  1  0
 31117  1  0
 32118  1  0
 32119  1  0
 32120  1  0
M  END


  Mrv1652309102206282D          

 74 74  0  0  0  0            999 V2000
    1.1462   -6.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4939   -5.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052   -4.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3688   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -4.9820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119   -5.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0342   -4.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7978   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4500   -4.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9091   -3.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   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
   -3.2368   -4.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7717   -1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    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
   -1.4289    3.3000    0.0000 C   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
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    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 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
    0.7145    1.2375    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
   -0.7145   -0.4125    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
   -1.4289   -1.6500    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
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    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
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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
    1.4377   -4.1094    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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 17  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 25  1  4  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 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
 35 37  1  0  0  0  0
 38 33  1  4  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 46 41  1  4  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 55 49  1  4  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
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  0  0  0  0
 59 72  1  0  0  0  0
 72 73  1  0  0  0  0
  5 73  1  0  0  0  0
 73 74  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0295489

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C54H96N8O12/c1-13-35(11)46-53(72)60-42(30-45(65)66)50(69)59-41(28-34(9)10)52(71)62-47(36(12)14-2)54(73)74-37(23-21-19-17-15-16-18-20-22-31(3)4)29-44(64)56-38(24-25-43(55)63)48(67)57-39(26-32(5)6)49(68)58-40(27-33(7)8)51(70)61-46/h31-42,46-47H,13-30H2,1-12H3,(H2,55,63)(H,56,64)(H,57,67)(H,58,68)(H,59,69)(H,60,72)(H,61,70)(H,62,71)(H,65,66)

> <INCHI_KEY>
ZJHKSGOKZKQBNJ-UHFFFAOYSA-N

> <FORMULA>
C54H96N8O12

> <MOLECULAR_WEIGHT>
1049.406

> <EXACT_MASS>
1048.714770563

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
170

> <JCHEM_AVERAGE_POLARIZABILITY>
118.16017545447653

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[3,12-bis(butan-2-yl)-5,8,11,14,17,20,23-heptahydroxy-21-[2-(C-hydroxycarbonimidoyl)ethyl]-6,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl]acetic acid

> <JCHEM_LOGP>
12.513877649333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.4052211845585005

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.977885815669724

> <JCHEM_POLAR_SURFACE_AREA>
335.81

> <JCHEM_REFRACTIVITY>
292.98580000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
{5,8,11,14,17,20,23-heptahydroxy-21-[2-(C-hydroxycarbonimidoyl)ethyl]-6,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2-oxo-3,12-bis(sec-butyl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl}acetic acid

> <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       2.140 -11.247   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.922 -10.304   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.130  -8.778   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.555  -8.195   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.088  -7.835   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.564  -9.300   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -2.104  -9.300   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.009 -10.546   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.580  -7.835   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.797  -8.778   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.222  -8.195   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.440  -9.138   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.430  -6.669   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -4.001  -6.930   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.042  -8.337   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      -5.335  -3.080   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.907  -2.786   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      -8.002  -0.000   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -9.336   2.310   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.002   3.080   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.336   5.390   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.668   5.390   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      -6.668   3.850   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      -4.001   2.310   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM   54  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   55  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      14.670  -3.850   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      13.337  -6.160   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0       2.684  -7.671   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   73                                                  
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   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   30                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28                                                            
CONECT   30   25   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   33   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   41   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   55                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   49   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   60   72                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69                                                            
CONECT   72   59   73                                                       
CONECT   73   72    5   74                                                  
CONECT   74   73                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  148    0
END

View in JSmol

Synonyms

Value	Source
2-[3,12-Bis(butan-2-yl)-5,8,11,14,17,20,23-heptahydroxy-21-[2-(C-hydroxycarbonimidoyl)ethyl]-6,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl]acetate	Generator

Chemical Formula

C₅₄H₉₆N₈O₁₂

Average Mass

1049.4060 Da

Monoisotopic Mass

1048.71477 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C54H96N8O12/c1-13-35(11)46-53(72)60-42(30-45(65)66)50(69)59-41(28-34(9)10)52(71)62-47(36(12)14-2)54(73)74-37(23-21-19-17-15-16-18-20-22-31(3)4)29-44(64)56-38(24-25-43(55)63)48(67)57-39(26-32(5)6)49(68)58-40(27-33(7)8)51(70)61-46/h31-42,46-47H,13-30H2,1-12H3,(H2,55,63)(H,56,64)(H,57,67)(H,58,68)(H,59,69)(H,60,72)(H,61,70)(H,62,71)(H,65,66)

InChI Key

ZJHKSGOKZKQBNJ-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
Alpha-amino acid or derivatives
Dicarboxylic acid or derivatives
Fatty amide
Fatty acyl
Carboxamide group
Carboxylic acid ester
Lactam
Secondary carboxylic acid amide
Primary carboxylic acid amide
Lactone
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
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

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

85175933

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {5,8,11,14,17,20,23-heptahydroxy-21-[2-(c-hydroxycarbonimidoyl)ethyl]-6,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2-oxo-3,12-bis(sec-butyl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl}acetic acid (NP0295489)

MOL for NP0295489 ({5,8,11,14,17,20,23-heptahydroxy-21-[2-(c-hydroxycarbonimidoyl)ethyl]-6,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2-oxo-3,12-bis(sec-butyl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl}acetic acid)

3D MOL for NP0295489 ({5,8,11,14,17,20,23-heptahydroxy-21-[2-(c-hydroxycarbonimidoyl)ethyl]-6,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2-oxo-3,12-bis(sec-butyl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl}acetic acid)

3D SDF for NP0295489 ({5,8,11,14,17,20,23-heptahydroxy-21-[2-(c-hydroxycarbonimidoyl)ethyl]-6,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2-oxo-3,12-bis(sec-butyl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl}acetic acid)

3D-SDF for NP0295489 ({5,8,11,14,17,20,23-heptahydroxy-21-[2-(c-hydroxycarbonimidoyl)ethyl]-6,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2-oxo-3,12-bis(sec-butyl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl}acetic acid)

PDB for NP0295489 ({5,8,11,14,17,20,23-heptahydroxy-21-[2-(c-hydroxycarbonimidoyl)ethyl]-6,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2-oxo-3,12-bis(sec-butyl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl}acetic acid)

3D PDB for NP0295489 ({5,8,11,14,17,20,23-heptahydroxy-21-[2-(c-hydroxycarbonimidoyl)ethyl]-6,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2-oxo-3,12-bis(sec-butyl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl}acetic acid)

SMILES for NP0295489 ({5,8,11,14,17,20,23-heptahydroxy-21-[2-(c-hydroxycarbonimidoyl)ethyl]-6,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2-oxo-3,12-bis(sec-butyl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl}acetic acid)

INCHI for NP0295489 ({5,8,11,14,17,20,23-heptahydroxy-21-[2-(c-hydroxycarbonimidoyl)ethyl]-6,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2-oxo-3,12-bis(sec-butyl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl}acetic acid)

Structure for NP0295489 ({5,8,11,14,17,20,23-heptahydroxy-21-[2-(c-hydroxycarbonimidoyl)ethyl]-6,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2-oxo-3,12-bis(sec-butyl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl}acetic acid)

3D Structure for NP0295489 ({5,8,11,14,17,20,23-heptahydroxy-21-[2-(c-hydroxycarbonimidoyl)ethyl]-6,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2-oxo-3,12-bis(sec-butyl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl}acetic acid)