NP-MRD: Showing NP-Card for (3s)-n-[(3s,6r,9s,12r,15s,18s,19r)-6-benzyl-5,14-dihydroxy-3,12-diisopropyl-7,9,10,15,16,19-hexamethyl-2,8,11,17-tetraoxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,13-dien-18-yl]-4,4-dichloro-n,3-dimethylbutanamide (NP0194422)

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Record Information

Version

2.0

Created at

2022-09-04 12:04:33 UTC

Updated at

2022-09-04 12:04:33 UTC

NP-MRD ID

NP0194422

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s)-n-[(3s,6r,9s,12r,15s,18s,19r)-6-benzyl-5,14-dihydroxy-3,12-diisopropyl-7,9,10,15,16,19-hexamethyl-2,8,11,17-tetraoxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,13-dien-18-yl]-4,4-dichloro-n,3-dimethylbutanamide

Description

(S)-Itralamide B 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 (S)-Itralamide B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042214042D          

 54 55  0  0  1  0            999 V2000
    0.4547   -4.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1976   -4.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9612   -4.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862   -3.2955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8932   -3.4670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057   -2.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8577   -3.3656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537   -2.1395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5173   -1.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1695   -2.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0582   -3.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7105   -3.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4741   -3.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5854   -2.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9331   -2.0200    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
   -1.4198   -0.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -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
   -0.0000   -0.0000    0.0000 C   0  0  2  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    0.4125    0.0000 N   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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  1  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    2.8875    0.0000 C   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
    2.1434    1.2375    0.0000 N   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
    1.8079   -0.3412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  2  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
    2.8579   -0.8250    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    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
    4.0573   -1.3951    0.0000 O   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  2  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  1  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   -3.3000    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
    0.7324   -4.5373    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
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  4  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  4  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 39 50  1  0  0  0  0
 50 51  1  6  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
  4 53  1  0  0  0  0
 53 54  2  0  0  0  0
M  END

     RDKit          3D

112113  0  0  0  0  0  0  0  0999 V2000
   -0.0876   -5.3188   -1.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0659   -3.7774   -2.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3146   -3.4192   -2.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0623   -3.2887   -0.6995 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0201   -3.7100    0.1045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1072   -3.2387    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9407   -4.0226    1.3240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6972   -1.9119    0.1615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0041   -2.0806   -0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0673   -2.8033    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9300   -2.1581    1.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9539   -2.7901    1.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1529   -4.1204    1.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3225   -4.7930    0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3015   -4.1510    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6651   -1.0238    1.3082 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7482   -1.6625    2.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5325    0.3796    1.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8005    0.9218    2.1668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1378    1.3240    0.2965 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4771    1.2346   -1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1666    2.6749    0.8163 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4937    3.2980    1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0742    3.4876    1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0120    4.0234    2.3226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8948    3.8458    0.2914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2179    5.2670   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4813    5.3281   -1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698    6.1325    1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2891    3.9827    0.9985 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462    3.7252    1.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0639    4.3786    2.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8067    3.4243    0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1276    2.6296   -0.9163 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845    3.9354   -1.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0521    1.4559   -1.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171    1.2822   -2.2636 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9769    0.3337   -1.8988 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1593    0.2564   -1.1193 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4414    0.6416   -1.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2659   -0.1509    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2413   -0.5320    0.8135 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5329   -0.1412    0.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1432   -1.5124    1.1218 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1753   -2.4168    1.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4820   -1.4801    1.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6352   -0.4917    0.9083 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3872   -0.8962    3.4642 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2378   -0.9725   -2.0817 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1940   -2.0776   -1.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0270   -1.0187   -1.3777 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5097   -1.8931   -0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3541   -1.5114    0.7176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1025   -5.6728   -1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8577   -3.5881   -2.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546   -3.7833   -3.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2025   -3.9831   -2.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5360   -2.3545   -2.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9627   -3.8890   -0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5529   -4.7642    1.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9904   -1.5004   -0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4791   -1.1236   -0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8673   -2.6244   -1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7499   -1.0988    1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9660   -4.6070    2.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5221   -5.8575    0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6852   -4.7328   -0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8386   -2.3365    2.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5961   -0.9529    3.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6624   -2.2169    2.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2051    1.0419    0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6610    2.1316   -1.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9357    0.4044   -1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4189    0.9272   -0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4509    3.9203    1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2261    2.4716    1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8765    3.7895    0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8770    3.2283   -0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3463    5.6680   -0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3300    5.5572   -0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4289    6.2237   -1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1426    7.2003    0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4029    6.1205    1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6838    5.8577    1.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8560    4.0661    3.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9731    3.6371    1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9244    4.3568    0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5617    2.7181    0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8253    4.7689   -0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9060    3.8010   -2.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7126    4.1713   -2.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3487    0.5889   -2.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7330    1.6556   -1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1755   -0.1474   -1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2856    0.5755   -2.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3835    0.2575    2.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2661    0.5481    0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2664   -1.9339    0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7493   -3.2116    2.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
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 27 83  1  0
 28 84  1  0
 28 85  1  0
 28 86  1  0
 29 87  1  0
 29 88  1  0
 29 89  1  0
M  END


  Mrv1652309042214042D          

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    0.7145    2.8875    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
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8079   -0.3412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.8579   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158   -3.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  1  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   -3.3000    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
    0.7324   -4.5373    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
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  4  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  4  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 39 50  1  0  0  0  0
 50 51  1  6  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
  4 53  1  0  0  0  0
 53 54  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0194422

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@H]1N=C(O)[C@@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](N=C(O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)OC1=O)N(C)C(=O)C[C@H](C)C(Cl)Cl)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H58Cl2N6O8/c1-20(2)29-36(51)44(10)24(7)35(50)45(11)27(19-26-16-14-13-15-17-26)34(49)42-30(21(3)4)38(53)54-25(8)31(37(52)43(9)23(6)33(48)41-29)46(12)28(47)18-22(5)32(39)40/h13-17,20-25,27,29-32H,18-19H2,1-12H3,(H,41,48)(H,42,49)/t22-,23-,24-,25+,27+,29+,30-,31-/m0/s1

> <INCHI_KEY>
SZZBMDKRUBNFQR-DFQKOPENSA-N

> <FORMULA>
C38H58Cl2N6O8

> <MOLECULAR_WEIGHT>
797.82

> <EXACT_MASS>
796.3693183

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
82.13601531119123

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3S,6R,9S,12R,15S,18S,19R)-6-benzyl-5,14-dihydroxy-7,9,10,15,16,19-hexamethyl-2,8,11,17-tetraoxo-3,12-bis(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,13-dien-18-yl]-4,4-dichloro-N,3-dimethylbutanamide

> <JCHEM_LOGP>
4.539245918999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.69614718710313

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.080676879199497

> <JCHEM_PKA_STRONGEST_BASIC>
1.2348826767931405

> <JCHEM_POLAR_SURFACE_AREA>
172.71999999999997

> <JCHEM_REFRACTIVITY>
205.92730000000017

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3S,6R,9S,12R,15S,18S,19R)-6-benzyl-5,14-dihydroxy-3,12-diisopropyl-7,9,10,15,16,19-hexamethyl-2,8,11,17-tetraoxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,13-dien-18-yl]-4,4-dichloro-N,3-dimethylbutanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       0.849  -8.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.369  -7.677   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.794  -8.260   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.161  -6.152   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -1.667  -6.472   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -2.437  -5.138   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.468  -6.283   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.407  -3.994   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.832  -3.411   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.050  -4.354   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.842  -5.880   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.060  -6.822   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.485  -6.239   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.693  -4.714   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.475  -3.771   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -2.650  -1.511   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       1.334   0.770   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.000   3.080   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.375  -0.637   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       5.335  -1.540   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       5.335  -4.620   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       7.574  -2.604   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   48 Cl   UNK     0      12.003  -3.850   0.000  0.00  0.00          Cl+0
HETATM   49 Cl   UNK     0      10.669  -6.160   0.000  0.00  0.00          Cl+0
HETATM   50  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       2.667  -6.160   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       1.367  -8.470   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   53                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    8   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   30                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   26   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   50                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   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                                                            
CONECT   50   39   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52    4   54                                                  
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₅₈Cl₂N₆O₈

Average Mass

797.8200 Da

Monoisotopic Mass

796.36932 Da

IUPAC Name

N-[(3S,6R,9S,12R,15S,18S,19R)-6-benzyl-5,14-dihydroxy-7,9,10,15,16,19-hexamethyl-2,8,11,17-tetraoxo-3,12-bis(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,13-dien-18-yl]-4,4-dichloro-N,3-dimethylbutanamide

Traditional Name

N-[(3S,6R,9S,12R,15S,18S,19R)-6-benzyl-5,14-dihydroxy-3,12-diisopropyl-7,9,10,15,16,19-hexamethyl-2,8,11,17-tetraoxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,13-dien-18-yl]-4,4-dichloro-N,3-dimethylbutanamide

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H]1N=C(O)[C@@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](N=C(O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)OC1=O)N(C)C(=O)C[C@H](C)C(Cl)Cl)C(C)C

InChI Identifier

InChI=1S/C38H58Cl2N6O8/c1-20(2)29-36(51)44(10)24(7)35(50)45(11)27(19-26-16-14-13-15-17-26)34(49)42-30(21(3)4)38(53)54-25(8)31(37(52)43(9)23(6)33(48)41-29)46(12)28(47)18-22(5)32(39)40/h13-17,20-25,27,29-32H,18-19H2,1-12H3,(H,41,48)(H,42,49)/t22-,23-,24-,25+,27+,29+,30-,31-/m0/s1

InChI Key

SZZBMDKRUBNFQR-DFQKOPENSA-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
Monocyclic benzene moiety
Benzenoid
N-acyl-amine
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Secondary carboxylic acid amide
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic nitrogen compound
Alkyl halide
Hydrocarbon derivative
Alkyl chloride
Organic oxide
Carbonyl group
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.54	ChemAxon
pKa (Strongest Acidic)	4.08	ChemAxon
pKa (Strongest Basic)	1.23	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	172.72 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	205.93 m³·mol⁻¹	ChemAxon
Polarizability	82.14 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

74175968

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102338140

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s)-n-[(3s,6r,9s,12r,15s,18s,19r)-6-benzyl-5,14-dihydroxy-3,12-diisopropyl-7,9,10,15,16,19-hexamethyl-2,8,11,17-tetraoxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,13-dien-18-yl]-4,4-dichloro-n,3-dimethylbutanamide (NP0194422)

MOL for NP0194422 ((3s)-n-[(3s,6r,9s,12r,15s,18s,19r)-6-benzyl-5,14-dihydroxy-3,12-diisopropyl-7,9,10,15,16,19-hexamethyl-2,8,11,17-tetraoxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,13-dien-18-yl]-4,4-dichloro-n,3-dimethylbutanamide)

3D MOL for NP0194422 ((3s)-n-[(3s,6r,9s,12r,15s,18s,19r)-6-benzyl-5,14-dihydroxy-3,12-diisopropyl-7,9,10,15,16,19-hexamethyl-2,8,11,17-tetraoxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,13-dien-18-yl]-4,4-dichloro-n,3-dimethylbutanamide)

3D SDF for NP0194422 ((3s)-n-[(3s,6r,9s,12r,15s,18s,19r)-6-benzyl-5,14-dihydroxy-3,12-diisopropyl-7,9,10,15,16,19-hexamethyl-2,8,11,17-tetraoxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,13-dien-18-yl]-4,4-dichloro-n,3-dimethylbutanamide)

3D-SDF for NP0194422 ((3s)-n-[(3s,6r,9s,12r,15s,18s,19r)-6-benzyl-5,14-dihydroxy-3,12-diisopropyl-7,9,10,15,16,19-hexamethyl-2,8,11,17-tetraoxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,13-dien-18-yl]-4,4-dichloro-n,3-dimethylbutanamide)

PDB for NP0194422 ((3s)-n-[(3s,6r,9s,12r,15s,18s,19r)-6-benzyl-5,14-dihydroxy-3,12-diisopropyl-7,9,10,15,16,19-hexamethyl-2,8,11,17-tetraoxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,13-dien-18-yl]-4,4-dichloro-n,3-dimethylbutanamide)

3D PDB for NP0194422 ((3s)-n-[(3s,6r,9s,12r,15s,18s,19r)-6-benzyl-5,14-dihydroxy-3,12-diisopropyl-7,9,10,15,16,19-hexamethyl-2,8,11,17-tetraoxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,13-dien-18-yl]-4,4-dichloro-n,3-dimethylbutanamide)

SMILES for NP0194422 ((3s)-n-[(3s,6r,9s,12r,15s,18s,19r)-6-benzyl-5,14-dihydroxy-3,12-diisopropyl-7,9,10,15,16,19-hexamethyl-2,8,11,17-tetraoxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,13-dien-18-yl]-4,4-dichloro-n,3-dimethylbutanamide)

INCHI for NP0194422 ((3s)-n-[(3s,6r,9s,12r,15s,18s,19r)-6-benzyl-5,14-dihydroxy-3,12-diisopropyl-7,9,10,15,16,19-hexamethyl-2,8,11,17-tetraoxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,13-dien-18-yl]-4,4-dichloro-n,3-dimethylbutanamide)

Structure for NP0194422 ((3s)-n-[(3s,6r,9s,12r,15s,18s,19r)-6-benzyl-5,14-dihydroxy-3,12-diisopropyl-7,9,10,15,16,19-hexamethyl-2,8,11,17-tetraoxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,13-dien-18-yl]-4,4-dichloro-n,3-dimethylbutanamide)

3D Structure for NP0194422 ((3s)-n-[(3s,6r,9s,12r,15s,18s,19r)-6-benzyl-5,14-dihydroxy-3,12-diisopropyl-7,9,10,15,16,19-hexamethyl-2,8,11,17-tetraoxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,13-dien-18-yl]-4,4-dichloro-n,3-dimethylbutanamide)