NP-MRD: Showing NP-Card for Chrondramide 11 (NP0012036)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-05 21:32:20 UTC

Updated at

2021-07-15 17:10:39 UTC

NP-MRD ID

NP0012036

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chrondramide 11

Provided By

NPAtlas

Description

Chrondramide 11 is found in Chondromyces. Based on a literature review very few articles have been published on 2-{2-chloro-4-[(3S,7R,10S,13S,15Z,17S,18R)-6,12-dihydroxy-7-[(1H-indol-3-yl)methyl]-3-methoxy-8,10,13,15,17,18-hexamethyl-2,9-dioxo-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-trien-4-yl]phenoxy}-4,5,6-trihydroxyoxane-3-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121583D          

113117  0  0  0  0            999 V2000
   -0.2942   -0.8878    3.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3142   -0.4735    2.0865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695   -0.8515    0.9387 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6031   -1.6929    0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3487   -1.0366   -0.6116 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6585   -3.0037    0.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853   -3.9702    1.0511 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8367   -3.5534    2.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928   -4.7044    0.2051 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3024   -4.3443   -1.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6098   -4.9492    0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5896   -4.0594    0.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8593   -4.5342    1.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4409   -2.7047    0.4754 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2396   -2.3419   -0.7769 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1313   -3.5287   -1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0459   -1.1130   -0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3009   -1.2801   -0.8341 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6532    0.1630   -0.2372 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041    1.0135   -0.8328 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3084    0.6248   -2.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4735    1.1648    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4986    0.3772    1.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523    2.0368    0.0133 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9076    2.5170    1.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6593    2.4449   -1.1241 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2244    3.8530   -1.3209 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2803    4.8870   -1.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0198    5.1815   -2.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9443    6.0889   -2.2284 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8547    6.4112   -0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5322    7.2919   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972    7.4444    1.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618    6.7026    1.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929    5.8289    0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    5.6708   -0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5599    1.5870   -1.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2313    1.9306   -2.8547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    0.5489   -1.1049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8081    0.3899    0.1854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2968    0.2427   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645   -0.1967    0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5366   -0.3535    0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0569   -0.0633   -0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3915   -0.1930   -0.8658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3842   -0.5755    0.0297 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8081   -1.8942   -0.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5213   -1.9434   -1.3837 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9321   -1.2730   -2.4282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8926   -1.3936   -1.0608 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4334   -2.1811   -0.0414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7479    0.0342   -0.6664 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.8647    0.3506    0.1473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5309    0.4084    0.0869 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8311    0.7938    1.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7782    1.9913    1.8402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1785   -0.1727    2.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1609    0.3890   -1.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8367    0.7655   -3.1148 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213    0.5403   -1.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160   -1.9773    3.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4268   -0.6634    4.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1915   -0.3087    3.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450   -1.4472    1.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4170   -4.6551    1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1166   -2.4814    2.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7223   -4.2076    2.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567   -3.7386    3.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413   -5.7596    0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0595   -5.0400   -1.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3484   -4.6676   -1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4529   -3.3133   -1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8692   -5.9474    1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5350   -3.7189    1.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5666   -5.0569    2.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3689   -5.2960    0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9554   -2.0662    1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515   -2.2814    0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5715   -2.2667   -1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0536   -3.5439   -0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4448   -3.3906   -2.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5314   -4.4373   -1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1438    0.6345    0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0740    2.0457   -0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0481   -0.1631   -2.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3304    1.4551   -2.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3143    0.1536   -2.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8210    1.6707    2.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9087    2.9906    1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6915    3.1641    1.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4668    2.3393   -1.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4899    4.2042   -0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6616    3.9714   -2.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8244    4.7152   -3.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6336    6.4811   -2.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3377    7.8631   -0.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7243    8.1416    1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9123    6.8447    2.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6657    5.2731    1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3208   -0.3021   -1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998    1.2558    0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8099   -0.4423    1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1120   -0.7167    1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9596   -0.5994    1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6649   -3.0042   -1.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3124   -0.3963   -2.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5435   -1.4655   -1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8041   -2.3485    0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9183    0.6761   -1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0033   -0.4170    0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1233    1.3419   -0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5154   -0.3970    3.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1382    0.8902   -2.0633 H   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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 26 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 44 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  2  0  0  0  0
 40  3  1  0  0  0  0
 60 41  1  0  0  0  0
 36 28  1  0  0  0  0
 54 46  1  0  0  0  0
 36 31  1  0  0  0  0
  1 61  1  0  0  0  0
  1 62  1  0  0  0  0
  1 63  1  0  0  0  0
  3 64  1  1  0  0  0
  7 65  1  1  0  0  0
  8 66  1  0  0  0  0
  8 67  1  0  0  0  0
  8 68  1  0  0  0  0
  9 69  1  6  0  0  0
 10 70  1  0  0  0  0
 10 71  1  0  0  0  0
 10 72  1  0  0  0  0
 11 73  1  0  0  0  0
 13 74  1  0  0  0  0
 13 75  1  0  0  0  0
 13 76  1  0  0  0  0
 14 77  1  0  0  0  0
 14 78  1  0  0  0  0
 15 79  1  6  0  0  0
 16 80  1  0  0  0  0
 16 81  1  0  0  0  0
 16 82  1  0  0  0  0
 19 83  1  0  0  0  0
 20 84  1  6  0  0  0
 21 85  1  0  0  0  0
 21 86  1  0  0  0  0
 21 87  1  0  0  0  0
 25 88  1  0  0  0  0
 25 89  1  0  0  0  0
 25 90  1  0  0  0  0
 26 91  1  6  0  0  0
 27 92  1  0  0  0  0
 27 93  1  0  0  0  0
 29 94  1  0  0  0  0
 30 95  1  0  0  0  0
 32 96  1  0  0  0  0
 33 97  1  0  0  0  0
 34 98  1  0  0  0  0
 35 99  1  0  0  0  0
 39100  1  0  0  0  0
 40101  1  1  0  0  0
 42102  1  0  0  0  0
 43103  1  0  0  0  0
 46104  1  1  0  0  0
 48105  1  6  0  0  0
 49106  1  0  0  0  0
 50107  1  6  0  0  0
 51108  1  0  0  0  0
 52109  1  6  0  0  0
 53110  1  0  0  0  0
 54111  1  6  0  0  0
 57112  1  0  0  0  0
 60113  1  0  0  0  0
M  END

     RDKit          3D

113117  0  0  0  0  0  0  0  0999 V2000
   -0.2942   -0.8878    3.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3142   -0.4735    2.0865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695   -0.8515    0.9387 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6031   -1.6929    0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3487   -1.0366   -0.6116 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6585   -3.0037    0.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853   -3.9702    1.0511 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8367   -3.5534    2.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928   -4.7044    0.2051 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3024   -4.3443   -1.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6098   -4.9492    0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5896   -4.0594    0.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8593   -4.5342    1.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4409   -2.7047    0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2396   -2.3419   -0.7769 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1313   -3.5287   -1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0459   -1.1130   -0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3009   -1.2801   -0.8341 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6532    0.1630   -0.2372 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041    1.0135   -0.8328 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3084    0.6248   -2.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4735    1.1648    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4986    0.3772    1.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523    2.0368    0.0133 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9076    2.5170    1.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6593    2.4449   -1.1241 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2244    3.8530   -1.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2803    4.8870   -1.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0198    5.1815   -2.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9443    6.0889   -2.2284 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8547    6.4112   -0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5322    7.2919   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972    7.4444    1.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618    6.7026    1.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929    5.8289    0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    5.6708   -0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5599    1.5870   -1.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2313    1.9306   -2.8547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    0.5489   -1.1049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8081    0.3899    0.1854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2968    0.2427   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645   -0.1967    0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5366   -0.3535    0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0569   -0.0633   -0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3915   -0.1930   -0.8658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3842   -0.5755    0.0297 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8081   -1.8942   -0.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5213   -1.9434   -1.3837 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9321   -1.2730   -2.4282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8926   -1.3936   -1.0608 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4334   -2.1811   -0.0414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7479    0.0342   -0.6664 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.8647    0.3506    0.1473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5309    0.4084    0.0869 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8311    0.7938    1.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7782    1.9913    1.8402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1785   -0.1727    2.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1609    0.3890   -1.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8367    0.7655   -3.1148 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213    0.5403   -1.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160   -1.9773    3.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4268   -0.6634    4.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1915   -0.3087    3.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450   -1.4472    1.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4170   -4.6551    1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1166   -2.4814    2.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7223   -4.2076    2.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567   -3.7386    3.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413   -5.7596    0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0595   -5.0400   -1.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3484   -4.6676   -1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4529   -3.3133   -1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8692   -5.9474    1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5350   -3.7189    1.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5666   -5.0569    2.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3689   -5.2960    0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9554   -2.0662    1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515   -2.2814    0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5715   -2.2667   -1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0536   -3.5439   -0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4448   -3.3906   -2.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5314   -4.4373   -1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1438    0.6345    0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0740    2.0457   -0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0481   -0.1631   -2.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3304    1.4551   -2.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3143    0.1536   -2.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8210    1.6707    2.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9087    2.9906    1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6915    3.1641    1.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4668    2.3393   -1.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4899    4.2042   -0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6616    3.9714   -2.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8244    4.7152   -3.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6336    6.4811   -2.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3377    7.8631   -0.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7243    8.1416    1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9123    6.8447    2.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6657    5.2731    1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3208   -0.3021   -1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998    1.2558    0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8099   -0.4423    1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1120   -0.7167    1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9596   -0.5994    1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6649   -3.0042   -1.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3124   -0.3963   -2.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5435   -1.4655   -1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8041   -2.3485    0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9183    0.6761   -1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0033   -0.4170    0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1233    1.3419   -0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5154   -0.3970    3.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1382    0.8902   -2.0633 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 26 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 44 58  1  0
 58 59  1  0
 58 60  2  0
 40  3  1  0
 60 41  1  0
 36 28  1  0
 54 46  1  0
 36 31  1  0
  1 61  1  0
  1 62  1  0
  1 63  1  0
  3 64  1  1
  7 65  1  1
  8 66  1  0
  8 67  1  0
  8 68  1  0
  9 69  1  6
 10 70  1  0
 10 71  1  0
 10 72  1  0
 11 73  1  0
 13 74  1  0
 13 75  1  0
 13 76  1  0
 14 77  1  0
 14 78  1  0
 15 79  1  6
 16 80  1  0
 16 81  1  0
 16 82  1  0
 19 83  1  0
 20 84  1  6
 21 85  1  0
 21 86  1  0
 21 87  1  0
 25 88  1  0
 25 89  1  0
 25 90  1  0
 26 91  1  6
 27 92  1  0
 27 93  1  0
 29 94  1  0
 30 95  1  0
 32 96  1  0
 33 97  1  0
 34 98  1  0
 35 99  1  0
 39100  1  0
 40101  1  1
 42102  1  0
 43103  1  0
 46104  1  1
 48105  1  6
 49106  1  0
 50107  1  6
 51108  1  0
 52109  1  6
 53110  1  0
 54111  1  6
 57112  1  0
 60113  1  0
M  END


  Mrv1652307012121583D          

113117  0  0  0  0            999 V2000
   -0.2942   -0.8878    3.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3142   -0.4735    2.0865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695   -0.8515    0.9387 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6031   -1.6929    0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3487   -1.0366   -0.6116 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6585   -3.0037    0.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853   -3.9702    1.0511 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8367   -3.5534    2.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928   -4.7044    0.2051 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3024   -4.3443   -1.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6098   -4.9492    0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5896   -4.0594    0.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8593   -4.5342    1.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4409   -2.7047    0.4754 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2396   -2.3419   -0.7769 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1313   -3.5287   -1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0459   -1.1130   -0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3009   -1.2801   -0.8341 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6532    0.1630   -0.2372 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041    1.0135   -0.8328 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3084    0.6248   -2.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4735    1.1648    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4986    0.3772    1.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523    2.0368    0.0133 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9076    2.5170    1.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6593    2.4449   -1.1241 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2244    3.8530   -1.3209 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2803    4.8870   -1.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0198    5.1815   -2.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9443    6.0889   -2.2284 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8547    6.4112   -0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5322    7.2919   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972    7.4444    1.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618    6.7026    1.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929    5.8289    0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    5.6708   -0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5599    1.5870   -1.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2313    1.9306   -2.8547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    0.5489   -1.1049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8081    0.3899    0.1854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2968    0.2427   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645   -0.1967    0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5366   -0.3535    0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0569   -0.0633   -0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3915   -0.1930   -0.8658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3842   -0.5755    0.0297 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8081   -1.8942   -0.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5213   -1.9434   -1.3837 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9321   -1.2730   -2.4282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8926   -1.3936   -1.0608 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4334   -2.1811   -0.0414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7479    0.0342   -0.6664 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.8647    0.3506    0.1473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5309    0.4084    0.0869 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8311    0.7938    1.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7782    1.9913    1.8402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1785   -0.1727    2.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1609    0.3890   -1.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8367    0.7655   -3.1148 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213    0.5403   -1.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160   -1.9773    3.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4268   -0.6634    4.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1915   -0.3087    3.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450   -1.4472    1.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4170   -4.6551    1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1166   -2.4814    2.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7223   -4.2076    2.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567   -3.7386    3.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413   -5.7596    0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0595   -5.0400   -1.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3484   -4.6676   -1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4529   -3.3133   -1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8692   -5.9474    1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5350   -3.7189    1.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5666   -5.0569    2.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3689   -5.2960    0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9554   -2.0662    1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515   -2.2814    0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5715   -2.2667   -1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0536   -3.5439   -0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4448   -3.3906   -2.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5314   -4.4373   -1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1438    0.6345    0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0740    2.0457   -0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0481   -0.1631   -2.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3304    1.4551   -2.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3143    0.1536   -2.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8210    1.6707    2.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9087    2.9906    1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6915    3.1641    1.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4668    2.3393   -1.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4899    4.2042   -0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6616    3.9714   -2.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8244    4.7152   -3.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6336    6.4811   -2.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3377    7.8631   -0.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7243    8.1416    1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9123    6.8447    2.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6657    5.2731    1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3208   -0.3021   -1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998    1.2558    0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8099   -0.4423    1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1120   -0.7167    1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9596   -0.5994    1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6649   -3.0042   -1.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3124   -0.3963   -2.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5435   -1.4655   -1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8041   -2.3485    0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9183    0.6761   -1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0033   -0.4170    0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1233    1.3419   -0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5154   -0.3970    3.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1382    0.8902   -2.0633 H   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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 26 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 44 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  2  0  0  0  0
 40  3  1  0  0  0  0
 60 41  1  0  0  0  0
 36 28  1  0  0  0  0
 54 46  1  0  0  0  0
 36 31  1  0  0  0  0
  1 61  1  0  0  0  0
  1 62  1  0  0  0  0
  1 63  1  0  0  0  0
  3 64  1  1  0  0  0
  7 65  1  1  0  0  0
  8 66  1  0  0  0  0
  8 67  1  0  0  0  0
  8 68  1  0  0  0  0
  9 69  1  6  0  0  0
 10 70  1  0  0  0  0
 10 71  1  0  0  0  0
 10 72  1  0  0  0  0
 11 73  1  0  0  0  0
 13 74  1  0  0  0  0
 13 75  1  0  0  0  0
 13 76  1  0  0  0  0
 14 77  1  0  0  0  0
 14 78  1  0  0  0  0
 15 79  1  6  0  0  0
 16 80  1  0  0  0  0
 16 81  1  0  0  0  0
 16 82  1  0  0  0  0
 19 83  1  0  0  0  0
 20 84  1  6  0  0  0
 21 85  1  0  0  0  0
 21 86  1  0  0  0  0
 21 87  1  0  0  0  0
 25 88  1  0  0  0  0
 25 89  1  0  0  0  0
 25 90  1  0  0  0  0
 26 91  1  6  0  0  0
 27 92  1  0  0  0  0
 27 93  1  0  0  0  0
 29 94  1  0  0  0  0
 30 95  1  0  0  0  0
 32 96  1  0  0  0  0
 33 97  1  0  0  0  0
 34 98  1  0  0  0  0
 35 99  1  0  0  0  0
 39100  1  0  0  0  0
 40101  1  1  0  0  0
 42102  1  0  0  0  0
 43103  1  0  0  0  0
 46104  1  1  0  0  0
 48105  1  6  0  0  0
 49106  1  0  0  0  0
 50107  1  6  0  0  0
 51108  1  0  0  0  0
 52109  1  6  0  0  0
 53110  1  0  0  0  0
 54111  1  6  0  0  0
 57112  1  0  0  0  0
 60113  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012036

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]1([H])[C@]([H])(OC2=C([H])C([H])=C(C([H])=C2Cl)[C@]2([H])N([H])C(=O)[C@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])\C(=C([H])/[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)[C@@]2([H])OC([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C2=C([H])N([H])C3=C([H])C([H])=C([H])C([H])=C23)O[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H53ClN4O13/c1-19-14-20(2)23(5)58-41(56)35(57-7)32(24-12-13-30(27(43)16-24)59-42-31(39(53)54)33(48)34(49)40(55)60-42)46-37(51)29(17-25-18-44-28-11-9-8-10-26(25)28)47(6)38(52)22(4)45-36(50)21(3)15-19/h8-14,16,18,20-23,29,31-35,40,42,44,48-49,55H,15,17H2,1-7H3,(H,45,50)(H,46,51)(H,53,54)/b19-14-/t20-,21-,22-,23+,29+,31-,32-,33-,34-,35-,40-,42+/m0/s1

> <INCHI_KEY>
UXIQKNXCZYRPHW-QULXLUQGSA-N

> <FORMULA>
C42H53ClN4O13

> <MOLECULAR_WEIGHT>
857.35

> <EXACT_MASS>
856.3297655

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
87.63848417821539

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6S)-2-{2-chloro-4-[(3S,4S,7R,10S,13S,15Z,17S,18R)-7-[(1H-indol-3-yl)methyl]-3-methoxy-8,10,13,15,17,18-hexamethyl-2,6,9,12-tetraoxo-1-oxa-5,8,11-triazacyclooctadec-15-en-4-yl]phenoxy}-4,5,6-trihydroxyoxane-3-carboxylic acid

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
3.035065585666663

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.804079881620238

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.531990329779142

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0431699139301376

> <JCHEM_POLAR_SURFACE_AREA>
246.27999999999992

> <JCHEM_REFRACTIVITY>
214.92260000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6S)-2-{2-chloro-4-[(3S,4S,7R,10S,13S,15Z,17S,18R)-7-(1H-indol-3-ylmethyl)-3-methoxy-8,10,13,15,17,18-hexamethyl-2,6,9,12-tetraoxo-1-oxa-5,8,11-triazacyclooctadec-15-en-4-yl]phenoxy}-4,5,6-trihydroxyoxane-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

113117  0  0  0  0  0  0  0  0999 V2000
   -0.2942   -0.8878    3.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3142   -0.4735    2.0865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695   -0.8515    0.9387 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6031   -1.6929    0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3487   -1.0366   -0.6116 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6585   -3.0037    0.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853   -3.9702    1.0511 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8367   -3.5534    2.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928   -4.7044    0.2051 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3024   -4.3443   -1.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6098   -4.9492    0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5896   -4.0594    0.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8593   -4.5342    1.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4409   -2.7047    0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2396   -2.3419   -0.7769 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1313   -3.5287   -1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0459   -1.1130   -0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3009   -1.2801   -0.8341 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6532    0.1630   -0.2372 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041    1.0135   -0.8328 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3084    0.6248   -2.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4735    1.1648    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4986    0.3772    1.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523    2.0368    0.0133 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9076    2.5170    1.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6593    2.4449   -1.1241 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2244    3.8530   -1.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2803    4.8870   -1.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0198    5.1815   -2.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9443    6.0889   -2.2284 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8547    6.4112   -0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5322    7.2919   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972    7.4444    1.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618    6.7026    1.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929    5.8289    0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    5.6708   -0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5599    1.5870   -1.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2313    1.9306   -2.8547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    0.5489   -1.1049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8081    0.3899    0.1854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2968    0.2427   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645   -0.1967    0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5366   -0.3535    0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0569   -0.0633   -0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3915   -0.1930   -0.8658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3842   -0.5755    0.0297 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8081   -1.8942   -0.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5213   -1.9434   -1.3837 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9321   -1.2730   -2.4282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8926   -1.3936   -1.0608 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4334   -2.1811   -0.0414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7479    0.0342   -0.6664 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.8647    0.3506    0.1473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5309    0.4084    0.0869 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8311    0.7938    1.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7782    1.9913    1.8402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1785   -0.1727    2.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1609    0.3890   -1.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8367    0.7655   -3.1148 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213    0.5403   -1.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160   -1.9773    3.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4268   -0.6634    4.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1915   -0.3087    3.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450   -1.4472    1.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4170   -4.6551    1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1166   -2.4814    2.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7223   -4.2076    2.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567   -3.7386    3.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413   -5.7596    0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0595   -5.0400   -1.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3484   -4.6676   -1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4529   -3.3133   -1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8692   -5.9474    1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5350   -3.7189    1.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5666   -5.0569    2.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3689   -5.2960    0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9554   -2.0662    1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515   -2.2814    0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5715   -2.2667   -1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0536   -3.5439   -0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4448   -3.3906   -2.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5314   -4.4373   -1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1438    0.6345    0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0740    2.0457   -0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0481   -0.1631   -2.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3304    1.4551   -2.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3143    0.1536   -2.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8210    1.6707    2.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9087    2.9906    1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6915    3.1641    1.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4668    2.3393   -1.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4899    4.2042   -0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6616    3.9714   -2.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8244    4.7152   -3.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6336    6.4811   -2.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3377    7.8631   -0.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7243    8.1416    1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9123    6.8447    2.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6657    5.2731    1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3208   -0.3021   -1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998    1.2558    0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8099   -0.4423    1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1120   -0.7167    1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9596   -0.5994    1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6649   -3.0042   -1.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3124   -0.3963   -2.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5435   -1.4655   -1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8041   -2.3485    0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9183    0.6761   -1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0033   -0.4170    0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1233    1.3419   -0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5154   -0.3970    3.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1382    0.8902   -2.0633 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 26 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 44 58  1  0
 58 59  1  0
 58 60  2  0
 40  3  1  0
 60 41  1  0
 36 28  1  0
 54 46  1  0
 36 31  1  0
  1 61  1  0
  1 62  1  0
  1 63  1  0
  3 64  1  1
  7 65  1  1
  8 66  1  0
  8 67  1  0
  8 68  1  0
  9 69  1  6
 10 70  1  0
 10 71  1  0
 10 72  1  0
 11 73  1  0
 13 74  1  0
 13 75  1  0
 13 76  1  0
 14 77  1  0
 14 78  1  0
 15 79  1  6
 16 80  1  0
 16 81  1  0
 16 82  1  0
 19 83  1  0
 20 84  1  6
 21 85  1  0
 21 86  1  0
 21 87  1  0
 25 88  1  0
 25 89  1  0
 25 90  1  0
 26 91  1  6
 27 92  1  0
 27 93  1  0
 29 94  1  0
 30 95  1  0
 32 96  1  0
 33 97  1  0
 34 98  1  0
 35 99  1  0
 39100  1  0
 40101  1  1
 42102  1  0
 43103  1  0
 46104  1  1
 48105  1  6
 49106  1  0
 50107  1  6
 51108  1  0
 52109  1  6
 53110  1  0
 54111  1  6
 57112  1  0
 60113  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -0.294  -0.888   3.244  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.314  -0.474   2.087  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.370  -0.852   0.939  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.603  -1.693   0.162  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.349  -1.037  -0.612  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.659  -3.004   0.287  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.285  -3.970   1.051  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.837  -3.553   2.385  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.293  -4.704   0.205  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.302  -4.344  -1.245  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.610  -4.949   0.820  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.590  -4.059   0.943  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.859  -4.534   1.611  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.441  -2.705   0.475  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.240  -2.342  -0.777  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.131  -3.529  -1.072  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.046  -1.113  -0.604  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.301  -1.280  -0.834  0.00  0.00           O+0
HETATM   19  N   UNK     0       5.653   0.163  -0.237  0.00  0.00           N+0
HETATM   20  C   UNK     0       4.604   1.014  -0.833  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.308   0.625  -2.239  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.474   1.165   0.075  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.499   0.377   1.099  0.00  0.00           O+0
HETATM   24  N   UNK     0       2.352   2.037   0.013  0.00  0.00           N+0
HETATM   25  C   UNK     0       1.908   2.517   1.340  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.659   2.445  -1.124  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.224   3.853  -1.321  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.280   4.887  -1.365  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.020   5.181  -2.525  0.00  0.00           C+0
HETATM   30  N   UNK     0       3.944   6.089  -2.228  0.00  0.00           N+0
HETATM   31  C   UNK     0       3.855   6.411  -0.938  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.532   7.292  -0.127  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.197   7.444   1.203  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.162   6.703   1.740  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.493   5.829   0.932  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.824   5.671  -0.393  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.560   1.587  -1.629  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.231   1.931  -2.855  0.00  0.00           O+0
HETATM   39  N   UNK     0      -0.159   0.549  -1.105  0.00  0.00           N+0
HETATM   40  C   UNK     0      -0.808   0.390   0.185  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.297   0.243  -0.057  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.164  -0.197   0.890  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.537  -0.354   0.651  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.057  -0.063  -0.567  0.00  0.00           C+0
HETATM   45  O   UNK     0      -6.391  -0.193  -0.866  0.00  0.00           O+0
HETATM   46  C   UNK     0      -7.384  -0.576   0.030  0.00  0.00           C+0
HETATM   47  O   UNK     0      -7.808  -1.894  -0.192  0.00  0.00           O+0
HETATM   48  C   UNK     0      -8.521  -1.943  -1.384  0.00  0.00           C+0
HETATM   49  O   UNK     0      -7.932  -1.273  -2.428  0.00  0.00           O+0
HETATM   50  C   UNK     0      -9.893  -1.394  -1.061  0.00  0.00           C+0
HETATM   51  O   UNK     0     -10.433  -2.181  -0.041  0.00  0.00           O+0
HETATM   52  C   UNK     0      -9.748   0.034  -0.666  0.00  0.00           C+0
HETATM   53  O   UNK     0     -10.865   0.351   0.147  0.00  0.00           O+0
HETATM   54  C   UNK     0      -8.531   0.408   0.087  0.00  0.00           C+0
HETATM   55  C   UNK     0      -8.831   0.794   1.484  0.00  0.00           C+0
HETATM   56  O   UNK     0      -8.778   1.991   1.840  0.00  0.00           O+0
HETATM   57  O   UNK     0      -9.178  -0.173   2.429  0.00  0.00           O+0
HETATM   58  C   UNK     0      -4.161   0.389  -1.540  0.00  0.00           C+0
HETATM   59 Cl   UNK     0      -4.837   0.766  -3.115  0.00  0.00          Cl+0
HETATM   60  C   UNK     0      -2.821   0.540  -1.301  0.00  0.00           C+0
HETATM   61  H   UNK     0      -0.416  -1.977   3.240  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.427  -0.663   4.105  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.192  -0.309   3.536  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.245  -1.447   1.266  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.417  -4.655   1.355  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.117  -2.481   2.424  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.722  -4.208   2.593  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.157  -3.739   3.239  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.841  -5.760   0.138  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.059  -5.040  -1.718  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.348  -4.668  -1.764  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.453  -3.313  -1.513  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.869  -5.947   1.238  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.535  -3.719   1.852  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.567  -5.057   2.558  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.369  -5.296   0.992  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.955  -2.066   1.272  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.451  -2.281   0.436  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.572  -2.267  -1.661  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.054  -3.544  -0.475  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.445  -3.391  -2.152  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.531  -4.437  -1.071  0.00  0.00           H+0
HETATM   83  H   UNK     0       6.144   0.635   0.577  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.074   2.046  -0.922  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.048  -0.163  -2.549  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.330   1.455  -2.980  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.314   0.154  -2.291  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.821   1.671   2.053  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.909   2.991   1.292  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.692   3.164   1.807  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.467   2.339  -1.984  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.490   4.204  -0.562  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.662   3.971  -2.296  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.824   4.715  -3.479  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.634   6.481  -2.924  0.00  0.00           H+0
HETATM   96  H   UNK     0       5.338   7.863  -0.564  0.00  0.00           H+0
HETATM   97  H   UNK     0       4.724   8.142   1.868  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.912   6.845   2.805  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.666   5.273   1.367  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.321  -0.302  -1.747  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.700   1.256   0.848  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.810  -0.442   1.905  0.00  0.00           H+0
HETATM  103  H   UNK     0      -5.112  -0.717   1.496  0.00  0.00           H+0
HETATM  104  H   UNK     0      -6.960  -0.599   1.052  0.00  0.00           H+0
HETATM  105  H   UNK     0      -8.665  -3.004  -1.727  0.00  0.00           H+0
HETATM  106  H   UNK     0      -8.312  -0.396  -2.627  0.00  0.00           H+0
HETATM  107  H   UNK     0     -10.543  -1.466  -1.959  0.00  0.00           H+0
HETATM  108  H   UNK     0      -9.804  -2.349   0.685  0.00  0.00           H+0
HETATM  109  H   UNK     0      -9.918   0.676  -1.586  0.00  0.00           H+0
HETATM  110  H   UNK     0     -11.003  -0.417   0.787  0.00  0.00           H+0
HETATM  111  H   UNK     0      -8.123   1.342  -0.417  0.00  0.00           H+0
HETATM  112  H   UNK     0      -8.515  -0.397   3.172  0.00  0.00           H+0
HETATM  113  H   UNK     0      -2.138   0.890  -2.063  0.00  0.00           H+0
CONECT    1    2   61   62   63                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   40   64                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9   65                                             
CONECT    8    7   66   67   68                                             
CONECT    9    7   10   11   69                                             
CONECT   10    9   70   71   72                                             
CONECT   11    9   12   73                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   74   75   76                                             
CONECT   14   12   15   77   78                                             
CONECT   15   14   16   17   79                                             
CONECT   16   15   80   81   82                                             
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   83                                                  
CONECT   20   19   21   22   84                                             
CONECT   21   20   85   86   87                                             
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24   88   89   90                                             
CONECT   26   24   27   37   91                                             
CONECT   27   26   28   92   93                                             
CONECT   28   27   29   36                                                  
CONECT   29   28   30   94                                                  
CONECT   30   29   31   95                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   33   96                                                  
CONECT   33   32   34   97                                                  
CONECT   34   33   35   98                                                  
CONECT   35   34   36   99                                                  
CONECT   36   35   28   31                                                  
CONECT   37   26   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40  100                                                  
CONECT   40   39   41    3  101                                             
CONECT   41   40   42   60                                                  
CONECT   42   41   43  102                                                  
CONECT   43   42   44  103                                                  
CONECT   44   43   45   58                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   54  104                                             
CONECT   47   46   48                                                       
CONECT   48   47   49   50  105                                             
CONECT   49   48  106                                                       
CONECT   50   48   51   52  107                                             
CONECT   51   50  108                                                       
CONECT   52   50   53   54  109                                             
CONECT   53   52  110                                                       
CONECT   54   52   55   46  111                                             
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55  112                                                       
CONECT   58   44   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   41  113                                                  
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    3                                                            
CONECT   65    7                                                            
CONECT   66    8                                                            
CONECT   67    8                                                            
CONECT   68    8                                                            
CONECT   69    9                                                            
CONECT   70   10                                                            
CONECT   71   10                                                            
CONECT   72   10                                                            
CONECT   73   11                                                            
CONECT   74   13                                                            
CONECT   75   13                                                            
CONECT   76   13                                                            
CONECT   77   14                                                            
CONECT   78   14                                                            
CONECT   79   15                                                            
CONECT   80   16                                                            
CONECT   81   16                                                            
CONECT   82   16                                                            
CONECT   83   19                                                            
CONECT   84   20                                                            
CONECT   85   21                                                            
CONECT   86   21                                                            
CONECT   87   21                                                            
CONECT   88   25                                                            
CONECT   89   25                                                            
CONECT   90   25                                                            
CONECT   91   26                                                            
CONECT   92   27                                                            
CONECT   93   27                                                            
CONECT   94   29                                                            
CONECT   95   30                                                            
CONECT   96   32                                                            
CONECT   97   33                                                            
CONECT   98   34                                                            
CONECT   99   35                                                            
CONECT  100   39                                                            
CONECT  101   40                                                            
CONECT  102   42                                                            
CONECT  103   43                                                            
CONECT  104   46                                                            
CONECT  105   48                                                            
CONECT  106   49                                                            
CONECT  107   50                                                            
CONECT  108   51                                                            
CONECT  109   52                                                            
CONECT  110   53                                                            
CONECT  111   54                                                            
CONECT  112   57                                                            
CONECT  113   60                                                            
MASTER        0    0    0    0    0    0    0    0  113    0  234    0
END

RDKit          3D

113117  0  0  0  0  0  0  0  0999 V2000
   -0.2942   -0.8878    3.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3142   -0.4735    2.0865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695   -0.8515    0.9387 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6031   -1.6929    0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3487   -1.0366   -0.6116 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6585   -3.0037    0.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853   -3.9702    1.0511 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8367   -3.5534    2.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928   -4.7044    0.2051 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3024   -4.3443   -1.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6098   -4.9492    0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5896   -4.0594    0.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8593   -4.5342    1.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4409   -2.7047    0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2396   -2.3419   -0.7769 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1313   -3.5287   -1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0459   -1.1130   -0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3009   -1.2801   -0.8341 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6532    0.1630   -0.2372 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041    1.0135   -0.8328 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3084    0.6248   -2.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4735    1.1648    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4986    0.3772    1.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523    2.0368    0.0133 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9076    2.5170    1.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6593    2.4449   -1.1241 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2244    3.8530   -1.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2803    4.8870   -1.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0198    5.1815   -2.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9443    6.0889   -2.2284 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8547    6.4112   -0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5322    7.2919   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972    7.4444    1.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618    6.7026    1.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929    5.8289    0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    5.6708   -0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5599    1.5870   -1.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2313    1.9306   -2.8547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    0.5489   -1.1049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8081    0.3899    0.1854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2968    0.2427   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645   -0.1967    0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5366   -0.3535    0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0569   -0.0633   -0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3915   -0.1930   -0.8658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3842   -0.5755    0.0297 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8081   -1.8942   -0.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5213   -1.9434   -1.3837 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9321   -1.2730   -2.4282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8926   -1.3936   -1.0608 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4334   -2.1811   -0.0414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7479    0.0342   -0.6664 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.8647    0.3506    0.1473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5309    0.4084    0.0869 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8311    0.7938    1.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7782    1.9913    1.8402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1785   -0.1727    2.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1609    0.3890   -1.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8367    0.7655   -3.1148 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213    0.5403   -1.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160   -1.9773    3.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4268   -0.6634    4.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1915   -0.3087    3.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450   -1.4472    1.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4170   -4.6551    1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1166   -2.4814    2.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7223   -4.2076    2.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567   -3.7386    3.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413   -5.7596    0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0595   -5.0400   -1.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3484   -4.6676   -1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4529   -3.3133   -1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8692   -5.9474    1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5350   -3.7189    1.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5666   -5.0569    2.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3689   -5.2960    0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9554   -2.0662    1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515   -2.2814    0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5715   -2.2667   -1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0536   -3.5439   -0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4448   -3.3906   -2.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5314   -4.4373   -1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1438    0.6345    0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0740    2.0457   -0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0481   -0.1631   -2.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3304    1.4551   -2.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3143    0.1536   -2.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8210    1.6707    2.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9087    2.9906    1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6915    3.1641    1.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4668    2.3393   -1.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4899    4.2042   -0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6616    3.9714   -2.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8244    4.7152   -3.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6336    6.4811   -2.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3377    7.8631   -0.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7243    8.1416    1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9123    6.8447    2.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6657    5.2731    1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3208   -0.3021   -1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998    1.2558    0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8099   -0.4423    1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1120   -0.7167    1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9596   -0.5994    1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6649   -3.0042   -1.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3124   -0.3963   -2.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5435   -1.4655   -1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8041   -2.3485    0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9183    0.6761   -1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0033   -0.4170    0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1233    1.3419   -0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5154   -0.3970    3.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1382    0.8902   -2.0633 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 26 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 44 58  1  0
 58 59  1  0
 58 60  2  0
 40  3  1  0
 60 41  1  0
 36 28  1  0
 54 46  1  0
 36 31  1  0
  1 61  1  0
  1 62  1  0
  1 63  1  0
  3 64  1  1
  7 65  1  1
  8 66  1  0
  8 67  1  0
  8 68  1  0
  9 69  1  6
 10 70  1  0
 10 71  1  0
 10 72  1  0
 11 73  1  0
 13 74  1  0
 13 75  1  0
 13 76  1  0
 14 77  1  0
 14 78  1  0
 15 79  1  6
 16 80  1  0
 16 81  1  0
 16 82  1  0
 19 83  1  0
 20 84  1  6
 21 85  1  0
 21 86  1  0
 21 87  1  0
 25 88  1  0
 25 89  1  0
 25 90  1  0
 26 91  1  6
 27 92  1  0
 27 93  1  0
 29 94  1  0
 30 95  1  0
 32 96  1  0
 33 97  1  0
 34 98  1  0
 35 99  1  0
 39100  1  0
 40101  1  1
 42102  1  0
 43103  1  0
 46104  1  1
 48105  1  6
 49106  1  0
 50107  1  6
 51108  1  0
 52109  1  6
 53110  1  0
 54111  1  6
 57112  1  0
 60113  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-{2-chloro-4-[(3S,7R,10S,13S,15Z,17S,18R)-6,12-dihydroxy-7-[(1H-indol-3-yl)methyl]-3-methoxy-8,10,13,15,17,18-hexamethyl-2,9-dioxo-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-trien-4-yl]phenoxy}-4,5,6-trihydroxyoxane-3-carboxylate	Generator

Chemical Formula

C₄₂H₅₃ClN₄O₁₃

Average Mass

857.3500 Da

Monoisotopic Mass

856.32977 Da

IUPAC Name

(2R,3R,4S,5S,6S)-2-{2-chloro-4-[(3S,4S,7R,10S,13S,15Z,17S,18R)-7-[(1H-indol-3-yl)methyl]-3-methoxy-8,10,13,15,17,18-hexamethyl-2,6,9,12-tetraoxo-1-oxa-5,8,11-triazacyclooctadec-15-en-4-yl]phenoxy}-4,5,6-trihydroxyoxane-3-carboxylic acid

Traditional Name

(2R,3R,4S,5S,6S)-2-{2-chloro-4-[(3S,4S,7R,10S,13S,15Z,17S,18R)-7-(1H-indol-3-ylmethyl)-3-methoxy-8,10,13,15,17,18-hexamethyl-2,6,9,12-tetraoxo-1-oxa-5,8,11-triazacyclooctadec-15-en-4-yl]phenoxy}-4,5,6-trihydroxyoxane-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

CO[C@H]1C(NC(=O)[C@@H](CC2=CNC3=CC=CC=C23)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C\C(C)=C/[C@H](C)[C@@H](C)OC1=O)C1=CC(Cl)=C(OC2OC(O)C(O)C(O)C2C(O)=O)C=C1

InChI Identifier

InChI=1S/C42H53ClN4O13/c1-19-14-20(2)23(5)58-41(56)35(57-7)32(24-12-13-30(27(43)16-24)59-42-31(39(53)54)33(48)34(49)40(55)60-42)46-37(51)29(17-25-18-44-28-11-9-8-10-26(25)28)47(6)38(52)22(4)45-36(50)21(3)15-19/h8-14,16,18,20-23,29,31-35,40,42,44,48-49,55H,15,17H2,1-7H3,(H,45,50)(H,46,51)(H,53,54)/b19-14-/t20-,21-,22-,23+,29+,31?,32?,33?,34?,35-,40?,42?/m0/s1

InChI Key

UXIQKNXCZYRPHW-QULXLUQGSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Chondromyces	NPAtlas	23959765

Chemical Taxonomy

Classification

Not classified

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	3.31	ALOGPS
logP	3.04	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.53	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	246.28 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	214.92 m³·mol⁻¹	ChemAxon
Polarizability	87.64 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA014368

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78445684

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587080

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Chrondramide 11 (NP0012036)

MOL for NP0012036 (Chrondramide 11)

3D MOL for NP0012036 (Chrondramide 11)

3D SDF for NP0012036 (Chrondramide 11)

3D-SDF for NP0012036 (Chrondramide 11)

PDB for NP0012036 (Chrondramide 11)

3D PDB for NP0012036 (Chrondramide 11)

SMILES for NP0012036 (Chrondramide 11)

INCHI for NP0012036 (Chrondramide 11)

Structure for NP0012036 (Chrondramide 11)

3D Structure for NP0012036 (Chrondramide 11)