NP-MRD: Showing NP-Card for (3s,6r,9s,12s,15r)-3-[(2s)-butan-2-yl]-5,8,11,14,17-pentahydroxy-9-[(1r)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-bis(2-methylpropyl)-19-[(2z)-non-2-en-1-yl]-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one (NP0171697)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-03 08:19:08 UTC

Updated at

2022-09-03 08:19:08 UTC

NP-MRD ID

NP0171697

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,6r,9s,12s,15r)-3-[(2s)-butan-2-yl]-5,8,11,14,17-pentahydroxy-9-[(1r)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-bis(2-methylpropyl)-19-[(2z)-non-2-en-1-yl]-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one

Description

Kailuin F 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 Kailuin F.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032210192D          

 51 51  0  0  1  0            999 V2000
   -1.2481   -4.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5336   -3.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1808   -4.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8953   -3.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6098   -4.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242   -3.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0387   -4.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0387   -5.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242   -5.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242   -6.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1007   -6.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6058   -6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4304   -6.7408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416   -7.4481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2244   -8.3470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9811   -8.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442   -8.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5506   -7.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4008   -8.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5722   -8.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8086   -8.5399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835   -9.6696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0312  -10.1748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7948  -10.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4471   -9.9819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426  -10.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9062  -11.3045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4903  -11.4974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7267  -11.1851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0744  -11.6902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6892  -11.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1857  -12.5077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6154  -10.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2676   -9.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1482  -10.0553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2596   -9.2378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0232   -8.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6754   -9.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5641  -10.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4390   -9.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3927   -8.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563   -9.0450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814   -7.9152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336   -7.4101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1700   -7.0978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0587   -6.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4822   -7.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458   -7.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8223   -6.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3881   -5.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4746   -6.0875    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  4  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  4  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  4  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 30 32  1  6  0  0  0
 29 33  1  0  0  0  0
 33 34  1  4  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  4  0  0  0
 41 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  6  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 44 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 10 51  1  0  0  0  0
M  END

     RDKit          3D

116116  0  0  0  0  0  0  0  0999 V2000
    9.8205    0.3315    1.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7832    1.3826    1.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5329    0.7883    0.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8822    0.2153   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7952   -0.2977   -1.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9143   -1.3889   -0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9935   -1.1476    0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6501   -1.2304    0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9940   -1.5748   -0.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0169   -0.5481   -1.4772 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6410    0.7954   -1.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5252    1.7396   -0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6961    1.7954    0.2220 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778    2.4110   -0.2885 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4795    3.1348   -0.0250 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7775    4.6423    0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3437    5.2248   -1.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4068    5.0720   -2.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6973    4.7557   -1.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052    2.7299    1.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247    2.6022    2.2930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2704    2.5487    1.4972 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5988    2.4662    1.2160 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3047    3.7528    0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7010    4.2501   -0.3080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9876    1.3990    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1349    1.0893   -0.8484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0605    0.7174    0.2800 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1331    0.7369    1.1869 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4276    0.7654    0.3651 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5346    2.0446   -0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4812   -0.3536   -0.4315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2039   -0.4717    2.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9739   -0.2530    3.2228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7140   -1.5888    1.8688 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9181   -2.2483    0.9023 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5629   -3.5020    0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8554   -4.5511    1.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4928   -5.7158    0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8674   -4.1451    2.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5707   -2.5497    1.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7680   -2.9175    2.9076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5365   -2.4918    0.9755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4883   -2.3494    0.1075 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6555   -2.8420   -1.2716 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9307   -4.3555   -1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7144   -2.2329   -2.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7046   -2.8745   -3.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1943   -0.9929    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806   -0.5028    1.3847 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8041   -0.4592   -0.8454 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5157    0.7006    2.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3917   -0.6172    2.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4079    0.1686    0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4506    1.7918    2.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1979    2.2231    1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2681   -0.0567    1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7680    1.5583    0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6515   -0.6228   -0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4980    0.9963   -0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2606   -0.6355   -2.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1256    0.5987   -1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6086   -2.2434   -0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4835   -1.9489   -1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4052   -0.9027    1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207   -1.0155    1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4114   -2.5331   -0.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6757   -1.7892   -1.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7755   -0.9499   -2.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1400    1.2285   -2.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7080    0.7429   -2.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7369    1.4946    1.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3170    3.0980   -0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4132    4.8278    0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1836    5.1516    0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4255    6.3374   -0.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6475    5.1393   -2.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5419    4.0802   -2.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6573    5.8439   -3.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3739    4.4950   -0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6413    3.9781   -2.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2069    5.6180   -2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2587    3.4163    2.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1460    2.1559    2.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1901    4.4883    1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3915    3.6278    0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1572    4.9949   -0.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4024    1.3601   -1.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0896    1.6627    1.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2656    0.7444    1.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7681    2.8581    0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5390    2.2373   -0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3521    1.9429   -1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6525   -0.3928   -0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5733   -0.3758    4.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7761   -1.5562    0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9917   -3.9340   -0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5501   -3.1708   -0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9384   -4.9701    1.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6493   -6.5990    1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9730   -5.8890   -0.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5212   -5.3385    0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4125   -3.2166    2.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3455   -4.0962    3.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6744   -4.9242    2.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0358   -3.1088    3.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4014   -3.0149    0.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3482   -2.8347   -1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0109   -4.7813   -0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0647   -4.8426   -2.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7041   -4.4867   -0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885   -1.1625   -2.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7316   -2.3929   -1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6801   -2.9388   -3.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2630   -2.1895   -4.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2395   -3.8365   -3.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 15 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 29 33  1  0
 33 34  1  0
 33 35  2  0
 35 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  1  0
 41 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 44 49  1  0
 49 50  2  0
 49 51  1  0
 51 10  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  2 56  1  0
  3 57  1  0
  3 58  1  0
  4 59  1  0
  4 60  1  0
  5 61  1  0
  5 62  1  0
  6 63  1  0
  6 64  1  0
  7 65  1  0
  8 66  1  0
  9 67  1  0
  9 68  1  0
 10 69  1  6
 11 70  1  0
 11 71  1  0
 13 72  1  0
 15 73  1  6
 16 74  1  0
 16 75  1  0
 17 76  1  0
 18 77  1  0
 18 78  1  0
 18 79  1  0
 19 80  1  0
 19 81  1  0
 19 82  1  0
 21 83  1  0
 23 84  1  1
 24 85  1  0
 24 86  1  0
 25 87  1  0
 27 88  1  0
 29 89  1  1
 30 90  1  1
 31 91  1  0
 31 92  1  0
 31 93  1  0
 32 94  1  0
 34 95  1  0
 36 96  1  6
 37 97  1  0
 37 98  1  0
 38 99  1  0
 39100  1  0
 39101  1  0
 39102  1  0
 40103  1  0
 40104  1  0
 40105  1  0
 42106  1  0
 44107  1  1
 45108  1  6
 46109  1  0
 46110  1  0
 46111  1  0
 47112  1  0
 47113  1  0
 48114  1  0
 48115  1  0
 48116  1  0
M  END


  Mrv1652309032210192D          

 51 51  0  0  1  0            999 V2000
   -1.2481   -4.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5336   -3.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1808   -4.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8953   -3.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6098   -4.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242   -3.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0387   -4.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0387   -5.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242   -5.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242   -6.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1007   -6.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6058   -6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4304   -6.7408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416   -7.4481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2244   -8.3470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9811   -8.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442   -8.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5506   -7.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4008   -8.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5722   -8.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8086   -8.5399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835   -9.6696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0312  -10.1748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7948  -10.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4471   -9.9819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426  -10.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9062  -11.3045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4903  -11.4974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7267  -11.1851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0744  -11.6902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6892  -11.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1857  -12.5077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6154  -10.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2676   -9.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1482  -10.0553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2596   -9.2378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0232   -8.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6754   -9.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5641  -10.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4390   -9.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3927   -8.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563   -9.0450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814   -7.9152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336   -7.4101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1700   -7.0978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0587   -6.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4822   -7.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458   -7.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8223   -6.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3881   -5.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4746   -6.0875    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  4  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  4  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  4  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 30 32  1  6  0  0  0
 29 33  1  0  0  0  0
 33 34  1  4  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  4  0  0  0
 41 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  6  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 44 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 10 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0171697

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC\C=C/CC1CC(O)=N[C@H](CC(C)C)C(O)=N[C@@H](CO)C(O)=N[C@@H]([C@@H](C)O)C(O)=N[C@H](CC(C)C)C(O)=N[C@@H]([C@@H](C)CC)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C37H65N5O9/c1-9-11-12-13-14-15-16-17-26-20-30(45)38-27(18-22(3)4)33(46)40-29(21-43)35(48)42-32(25(8)44)36(49)39-28(19-23(5)6)34(47)41-31(24(7)10-2)37(50)51-26/h15-16,22-29,31-32,43-44H,9-14,17-21H2,1-8H3,(H,38,45)(H,39,49)(H,40,46)(H,41,47)(H,42,48)/b16-15-/t24-,25+,26?,27+,28+,29-,31-,32-/m0/s1

> <INCHI_KEY>
GHEZHKUKWGKOHT-GUUSHFEPSA-N

> <FORMULA>
C37H65N5O9

> <MOLECULAR_WEIGHT>
723.953

> <EXACT_MASS>
723.478228693

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
79.09997225869023

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6R,9S,12S,15R)-3-[(2S)-butan-2-yl]-5,8,11,14,17-pentahydroxy-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-bis(2-methylpropyl)-19-[(2Z)-non-2-en-1-yl]-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
6.605367952943788

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.4868484685488927

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.001715335430032

> <JCHEM_PKA_STRONGEST_BASIC>
2.04221039394527

> <JCHEM_POLAR_SURFACE_AREA>
229.70999999999995

> <JCHEM_REFRACTIVITY>
195.36500000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6R,9S,12S,15R)-3-[(2S)-butan-2-yl]-5,8,11,14,17-pentahydroxy-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-bis(2-methylpropyl)-19-[(2Z)-non-2-en-1-yl]-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.330  -8.083   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.996  -7.313   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.338  -8.083   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.671  -7.313   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.005  -8.083   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.339  -7.313   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.672  -8.083   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.672  -9.623   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.339 -10.393   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.339 -11.933   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.788 -11.412   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.731 -12.630   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.270 -12.583   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       5.864 -13.903   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       6.019 -15.581   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.431 -16.195   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.669 -15.279   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.494 -13.749   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.082 -15.892   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.801 -16.524   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.376 -15.941   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0       5.009 -18.050   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       3.792 -18.993   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.217 -19.576   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.435 -18.633   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.999 -20.519   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.425 -21.102   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0       2.782 -21.462   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       1.356 -20.879   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.139 -21.822   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.286 -21.239   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.347 -23.348   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.149 -19.353   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.366 -18.410   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0      -0.277 -18.770   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      -0.485 -17.244   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.910 -16.661   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.127 -17.604   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.920 -19.130   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.553 -17.021   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.733 -16.301   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.158 -16.884   0.000  0.00  0.00           O+0
HETATM   43  N   UNK     0       0.525 -14.775   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       1.743 -13.832   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.317 -13.249   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.110 -11.723   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.900 -14.192   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.326 -13.609   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.535 -12.306   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       0.724 -10.997   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       2.753 -11.363   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   51                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   15   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   33                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   29   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   36   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47                                                            
CONECT   49   44   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   10                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₆₅N₅O₉

Average Mass

723.9530 Da

Monoisotopic Mass

723.47823 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCC\C=C/CC1CC(O)=N[C@H](CC(C)C)C(O)=N[C@@H](CO)C(O)=N[C@@H]([C@@H](C)O)C(O)=N[C@H](CC(C)C)C(O)=N[C@@H]([C@@H](C)CC)C(=O)O1

InChI Identifier

InChI=1S/C37H65N5O9/c1-9-11-12-13-14-15-16-17-26-20-30(45)38-27(18-22(3)4)33(46)40-29(21-43)35(48)42-32(25(8)44)36(49)39-28(19-23(5)6)34(47)41-31(24(7)10-2)37(50)51-26/h15-16,22-29,31-32,43-44H,9-14,17-21H2,1-8H3,(H,38,45)(H,39,49)(H,40,46)(H,41,47)(H,42,48)/b16-15-/t24-,25+,26?,27+,28+,29-,31-,32-/m0/s1

InChI Key

GHEZHKUKWGKOHT-GUUSHFEPSA-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
Macrolide
Alpha-amino acid or derivatives
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organopnictogen compound
Organic oxygen compound
Primary alcohol
Organooxygen compound
Carbonyl group
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
logP	3.57	ALOGPS
logS	-4.8	ALOGPS

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

29215336

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71519326

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,6r,9s,12s,15r)-3-[(2s)-butan-2-yl]-5,8,11,14,17-pentahydroxy-9-[(1r)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-bis(2-methylpropyl)-19-[(2z)-non-2-en-1-yl]-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one (NP0171697)

MOL for NP0171697 ((3s,6r,9s,12s,15r)-3-[(2s)-butan-2-yl]-5,8,11,14,17-pentahydroxy-9-[(1r)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-bis(2-methylpropyl)-19-[(2z)-non-2-en-1-yl]-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one)

3D MOL for NP0171697 ((3s,6r,9s,12s,15r)-3-[(2s)-butan-2-yl]-5,8,11,14,17-pentahydroxy-9-[(1r)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-bis(2-methylpropyl)-19-[(2z)-non-2-en-1-yl]-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one)

3D SDF for NP0171697 ((3s,6r,9s,12s,15r)-3-[(2s)-butan-2-yl]-5,8,11,14,17-pentahydroxy-9-[(1r)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-bis(2-methylpropyl)-19-[(2z)-non-2-en-1-yl]-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one)

3D-SDF for NP0171697 ((3s,6r,9s,12s,15r)-3-[(2s)-butan-2-yl]-5,8,11,14,17-pentahydroxy-9-[(1r)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-bis(2-methylpropyl)-19-[(2z)-non-2-en-1-yl]-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one)

PDB for NP0171697 ((3s,6r,9s,12s,15r)-3-[(2s)-butan-2-yl]-5,8,11,14,17-pentahydroxy-9-[(1r)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-bis(2-methylpropyl)-19-[(2z)-non-2-en-1-yl]-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one)

3D PDB for NP0171697 ((3s,6r,9s,12s,15r)-3-[(2s)-butan-2-yl]-5,8,11,14,17-pentahydroxy-9-[(1r)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-bis(2-methylpropyl)-19-[(2z)-non-2-en-1-yl]-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one)

SMILES for NP0171697 ((3s,6r,9s,12s,15r)-3-[(2s)-butan-2-yl]-5,8,11,14,17-pentahydroxy-9-[(1r)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-bis(2-methylpropyl)-19-[(2z)-non-2-en-1-yl]-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one)

INCHI for NP0171697 ((3s,6r,9s,12s,15r)-3-[(2s)-butan-2-yl]-5,8,11,14,17-pentahydroxy-9-[(1r)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-bis(2-methylpropyl)-19-[(2z)-non-2-en-1-yl]-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one)

Structure for NP0171697 ((3s,6r,9s,12s,15r)-3-[(2s)-butan-2-yl]-5,8,11,14,17-pentahydroxy-9-[(1r)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-bis(2-methylpropyl)-19-[(2z)-non-2-en-1-yl]-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one)

3D Structure for NP0171697 ((3s,6r,9s,12s,15r)-3-[(2s)-butan-2-yl]-5,8,11,14,17-pentahydroxy-9-[(1r)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-bis(2-methylpropyl)-19-[(2z)-non-2-en-1-yl]-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one)