NP-MRD: Showing NP-Card for Topostatin (NP0001763)

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Record Information

Version

2.0

Created at

2020-10-21 16:13:42 UTC

Updated at

2021-07-15 16:45:12 UTC

NP-MRD ID

NP0001763

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Topostatin

Provided By

NPAtlas

Description

Topostatin is found in Thermobifida alba, Thermomonospora and Thermomonospora alba No.1520. Topostatin was first documented in 1999 (PMID: 10480569). Based on a literature review very few articles have been published on 2-(sulfooxy)-3-{5,9,12-trihydroxy-6,13-dimethyl-10-methylidene-2-oxo-14-[(5E,7E)-3,7,10-trimethyl-4-oxoheptadeca-5,7-dien-1-yl]-1-oxa-4,8,11-triazacyclotetradeca-4,8,11-trien-3-yl}propanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117053D          

110110  0  0  0  0            999 V2000
   -6.7843    4.4421   -1.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3101    3.2152   -0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2232    2.8138   -1.7234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1340    1.9979   -1.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8566    1.0276   -2.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3005    2.1555   -0.1329 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9757    2.8780    1.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7889    0.7783    0.2853 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2726    0.7092    0.0612 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9085    0.9213   -1.3639 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5971    0.8820   -1.6238 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7268    1.1093   -3.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2782    2.0123   -0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6129    2.8475   -0.3299 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7165    2.1545   -1.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4855    1.3032   -1.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9194    1.3843   -1.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7075    2.4731   -1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5815    0.4423   -2.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0500    0.4720   -2.7149 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7107   -0.7752   -2.1313 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2020   -2.0175   -2.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4232   -0.7667   -0.6443 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0365   -1.9577    0.0618 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4964   -2.0105   -0.0591 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3724   -0.9246    0.3349 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5841   -0.3355    1.6316 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5748    0.3831    2.4213 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4015   -0.3466    2.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3934   -0.2452   -0.3718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5708   -1.5567   -0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9294   -2.4262   -1.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5818   -2.1871    0.5724 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8565   -1.2586    1.6943 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8570   -1.7008    2.7055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0503   -0.7491    3.7166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6784   -0.4535    4.0003 S   0  0  2  0  0  6  0  0  0  0  0  0
   -8.0059   -0.5929    5.4629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4361   -1.5734    3.3090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2029    0.9821    3.3690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5106   -3.0224    3.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4038   -3.1231    4.7584 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3030   -4.0732    2.7019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6835   -2.6978   -0.1800 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5691   -2.2054   -1.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4153   -2.6817   -2.3286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6853   -1.2313   -1.0323 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6803   -1.5020    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2869    0.2008   -1.1950 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1323    0.9596   -0.0026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9474    2.3481    0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3791    2.9450    1.1319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3459    5.1133   -1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5895    4.8031   -0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2658    3.1835   -2.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3701    2.7603   -0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1422    3.2806    1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5062    3.7598    0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5270    2.1975    1.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8709    0.7924    1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0090   -0.3584    0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7334    1.3195    0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2644    1.8459   -1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3083    0.0738   -1.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0328   -0.0992   -1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2286    1.4587   -3.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0815    0.2053   -3.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4456    1.9297   -3.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2175    3.0090   -0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9382    0.4480   -2.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2365    2.9712   -2.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5180    2.1030   -0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1156    3.2671   -0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9759   -0.3476   -2.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3281    0.5027   -3.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4691    1.3744   -2.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7921   -0.7023   -2.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4830   -2.5646   -2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6620   -1.6961   -3.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0344   -2.6375   -3.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8731    0.1687   -0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3351   -0.7057   -0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6525   -2.1188    1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6502   -2.9053   -0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8145   -2.9561    0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7140   -2.3417   -1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2130   -0.0098   -0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4313   -1.2405   -0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4520    0.4254    1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0888   -1.1074    2.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0588    0.8993    3.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2106    1.2949    1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6331   -1.4213    3.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5266   -0.1718    2.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1188    0.0541    3.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0594   -3.0832    1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0027   -0.2403    1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8847   -1.1387    2.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8295   -1.8725    2.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0049    1.3284    3.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6783   -2.5704    5.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0298   -3.7309    5.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8511   -3.7696    0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3086   -1.4243   -1.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6974   -1.6724   -0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4674   -2.4261    0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7691   -0.6532    0.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4296    0.2886   -1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1303    0.7167   -1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1619    0.4474    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  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
  6  8  1  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
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  8 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  1  0  0  0
 37 38  2  0  0  0  0
 37 39  2  0  0  0  0
 37 40  1  0  0  0  0
 35 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 33 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51  2  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  3 55  1  0  0  0  0
  6 56  1  6  0  0  0
  7 57  1  0  0  0  0
  7 58  1  0  0  0  0
  7 59  1  0  0  0  0
  8 60  1  1  0  0  0
  9 61  1  0  0  0  0
  9 62  1  0  0  0  0
 10 63  1  0  0  0  0
 10 64  1  0  0  0  0
 11 65  1  6  0  0  0
 12 66  1  0  0  0  0
 12 67  1  0  0  0  0
 12 68  1  0  0  0  0
 15 69  1  0  0  0  0
 16 70  1  0  0  0  0
 18 71  1  0  0  0  0
 18 72  1  0  0  0  0
 18 73  1  0  0  0  0
 19 74  1  0  0  0  0
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 28 92  1  0  0  0  0
 29 93  1  0  0  0  0
 29 94  1  0  0  0  0
 29 95  1  0  0  0  0
 33 96  1  1  0  0  0
 34 97  1  0  0  0  0
 34 98  1  0  0  0  0
 35 99  1  6  0  0  0
 40100  1  0  0  0  0
 42101  1  0  0  0  0
 42102  1  0  0  0  0
 44103  1  0  0  0  0
 47104  1  6  0  0  0
 48105  1  0  0  0  0
 48106  1  0  0  0  0
 48107  1  0  0  0  0
 49108  1  0  0  0  0
 49109  1  0  0  0  0
 50110  1  0  0  0  0
M  END

     RDKit          3D

110110  0  0  0  0  0  0  0  0999 V2000
   -6.7843    4.4421   -1.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3101    3.2152   -0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2232    2.8138   -1.7234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1340    1.9979   -1.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8566    1.0276   -2.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3005    2.1555   -0.1329 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9757    2.8780    1.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7889    0.7783    0.2853 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2726    0.7092    0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9085    0.9213   -1.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5971    0.8820   -1.6238 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7268    1.1093   -3.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2782    2.0123   -0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6129    2.8475   -0.3299 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7165    2.1545   -1.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4855    1.3032   -1.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9194    1.3843   -1.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7075    2.4731   -1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5815    0.4423   -2.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0500    0.4720   -2.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7107   -0.7752   -2.1313 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2020   -2.0175   -2.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4232   -0.7667   -0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0365   -1.9577    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4964   -2.0105   -0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3724   -0.9246    0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5841   -0.3355    1.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5748    0.3831    2.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4015   -0.3466    2.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3934   -0.2452   -0.3718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5708   -1.5567   -0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5818   -2.1871    0.5724 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  2  3
  2  3  1  0
  3  4  1  0
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 35 36  1  0
 37 36  1  1
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 50110  1  0
M  END


  Mrv1652307012117053D          

110110  0  0  0  0            999 V2000
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   -6.3101    3.2152   -0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2029    0.9821    3.3690 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3  0  0  0
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  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  3 55  1  0  0  0  0
  6 56  1  6  0  0  0
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 50110  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001763

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[S](=O)(=O)O[C@]([H])(C(=O)N([H])[H])C([H])([H])[C@@]1([H])N([H])C(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])N([H])C(=O)C(=C([H])[H])N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC1=O)C([H])([H])C([H])([H])[C@]([H])(C(=O)C(\[H])=C(/[H])\C(=C(/[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H58N4O11S/c1-8-9-10-11-12-13-22(2)14-15-23(3)16-18-29(41)24(4)17-19-30-26(6)34(44)39-27(7)35(45)38-21-25(5)33(43)40-28(36(46)50-30)20-31(32(37)42)51-52(47,48)49/h15-16,18,22,24-26,28,30-31H,7-14,17,19-21H2,1-6H3,(H2,37,42)(H,38,45)(H,39,44)(H,40,43)(H,47,48,49)/b18-16+,23-15+/t22-,24-,25+,26+,28-,30+,31+/m1/s1

> <INCHI_KEY>
XLDIAUNLPWGNHO-XWZQQIMHSA-N

> <FORMULA>
C36H58N4O11S

> <MOLECULAR_WEIGHT>
754.94

> <EXACT_MASS>
754.382279878

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
80.35734822071237

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S)-1-carbamoyl-2-[(3R,6S,13S,14S)-6,13-dimethyl-10-methylidene-2,5,9,12-tetraoxo-14-[(3R,5E,7E,10R)-3,7,10-trimethyl-4-oxoheptadeca-5,7-dien-1-yl]-1-oxa-4,8,11-triazacyclotetradecan-3-yl]ethoxy]sulfonic acid

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
2.2814571626479796

> <ALOGPS_LOGS>
-5.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.720841568103813

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.5069051902948507

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4968539860881106

> <JCHEM_POLAR_SURFACE_AREA>
237.35999999999999

> <JCHEM_REFRACTIVITY>
195.4860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-1-carbamoyl-2-[(3R,6S,13S,14S)-6,13-dimethyl-10-methylidene-2,5,9,12-tetraoxo-14-[(3R,5E,7E,10R)-3,7,10-trimethyl-4-oxoheptadeca-5,7-dien-1-yl]-1-oxa-4,8,11-triazacyclotetradecan-3-yl]ethoxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

110110  0  0  0  0  0  0  0  0999 V2000
   -6.7843    4.4421   -1.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3101    3.2152   -0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2232    2.8138   -1.7234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1340    1.9979   -1.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8566    1.0276   -2.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3005    2.1555   -0.1329 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9757    2.8780    1.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7889    0.7783    0.2853 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2726    0.7092    0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9085    0.9213   -1.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5971    0.8820   -1.6238 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7268    1.1093   -3.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2782    2.0123   -0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6129    2.8475   -0.3299 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7165    2.1545   -1.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4855    1.3032   -1.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9194    1.3843   -1.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7075    2.4731   -1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5815    0.4423   -2.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0500    0.4720   -2.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7107   -0.7752   -2.1313 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2020   -2.0175   -2.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4232   -0.7667   -0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0365   -1.9577    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4964   -2.0105   -0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3724   -0.9246    0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5841   -0.3355    1.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5748    0.3831    2.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4015   -0.3466    2.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3934   -0.2452   -0.3718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5708   -1.5567   -0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9294   -2.4262   -1.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5818   -2.1871    0.5724 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8565   -1.2586    1.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8570   -1.7008    2.7055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0503   -0.7491    3.7166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6784   -0.4535    4.0003 S   0  0  2  0  0  6  0  0  0  0  0  0
   -8.0059   -0.5929    5.4629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4361   -1.5734    3.3090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2029    0.9821    3.3690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5106   -3.0224    3.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4038   -3.1231    4.7584 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3030   -4.0732    2.7019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6835   -2.6978   -0.1800 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5691   -2.2054   -1.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4153   -2.6817   -2.3286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6853   -1.2313   -1.0323 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6803   -1.5020    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2869    0.2008   -1.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1323    0.9596   -0.0026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9474    2.3481    0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3791    2.9450    1.1319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3459    5.1133   -1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5895    4.8031   -0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2658    3.1835   -2.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3701    2.7603   -0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1422    3.2806    1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5062    3.7598    0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5270    2.1975    1.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8709    0.7924    1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0090   -0.3584    0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7334    1.3195    0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2644    1.8459   -1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3083    0.0738   -1.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0328   -0.0992   -1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2286    1.4587   -3.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0815    0.2053   -3.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4456    1.9297   -3.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2175    3.0090   -0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9382    0.4480   -2.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2365    2.9712   -2.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5180    2.1030   -0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1156    3.2671   -0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9759   -0.3476   -2.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3281    0.5027   -3.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4691    1.3744   -2.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7921   -0.7023   -2.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4830   -2.5646   -2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6620   -1.6961   -3.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0344   -2.6375   -3.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8731    0.1687   -0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3351   -0.7057   -0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6525   -2.1188    1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6502   -2.9053   -0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8145   -2.9561    0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7140   -2.3417   -1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2130   -0.0098   -0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4313   -1.2405   -0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4520    0.4254    1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0888   -1.1074    2.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0588    0.8993    3.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2106    1.2949    1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6331   -1.4213    3.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5266   -0.1718    2.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1188    0.0541    3.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0594   -3.0832    1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0027   -0.2403    1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8847   -1.1387    2.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8295   -1.8725    2.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0049    1.3284    3.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6783   -2.5704    5.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0298   -3.7309    5.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8511   -3.7696    0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3086   -1.4243   -1.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6974   -1.6724   -0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4674   -2.4261    0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7691   -0.6532    0.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4296    0.2886   -1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1303    0.7167   -1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1619    0.4474    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  8 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 37 36  1  1
 37 38  2  0
 37 39  2  0
 37 40  1  0
 35 41  1  0
 41 42  1  0
 41 43  2  0
 33 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51  2  1  0
  1 53  1  0
  1 54  1  0
  3 55  1  0
  6 56  1  6
  7 57  1  0
  7 58  1  0
  7 59  1  0
  8 60  1  1
  9 61  1  0
  9 62  1  0
 10 63  1  0
 10 64  1  0
 11 65  1  6
 12 66  1  0
 12 67  1  0
 12 68  1  0
 15 69  1  0
 16 70  1  0
 18 71  1  0
 18 72  1  0
 18 73  1  0
 19 74  1  0
 20 75  1  0
 20 76  1  0
 21 77  1  1
 22 78  1  0
 22 79  1  0
 22 80  1  0
 23 81  1  0
 23 82  1  0
 24 83  1  0
 24 84  1  0
 25 85  1  0
 25 86  1  0
 26 87  1  0
 26 88  1  0
 27 89  1  0
 27 90  1  0
 28 91  1  0
 28 92  1  0
 29 93  1  0
 29 94  1  0
 29 95  1  0
 33 96  1  1
 34 97  1  0
 34 98  1  0
 35 99  1  6
 40100  1  0
 42101  1  0
 42102  1  0
 44103  1  0
 47104  1  6
 48105  1  0
 48106  1  0
 48107  1  0
 49108  1  0
 49109  1  0
 50110  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      -6.784   4.442  -1.012  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.310   3.215  -0.896  0.00  0.00           C+0
HETATM    3  N   UNK     0      -5.223   2.814  -1.723  0.00  0.00           N+0
HETATM    4  C   UNK     0      -4.134   1.998  -1.341  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.857   1.028  -2.140  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.301   2.155  -0.133  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.976   2.878   1.004  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.789   0.778   0.285  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.273   0.709   0.061  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.909   0.921  -1.364  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.597   0.882  -1.624  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.727   1.109  -3.136  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.278   2.012  -0.967  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.613   2.848  -0.330  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.716   2.155  -1.064  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.486   1.303  -1.713  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.919   1.384  -1.851  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.707   2.473  -1.275  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.582   0.442  -2.539  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.050   0.472  -2.715  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.711  -0.775  -2.131  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.202  -2.018  -2.799  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.423  -0.767  -0.644  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.037  -1.958   0.062  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.496  -2.010  -0.059  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.372  -0.925   0.335  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.584  -0.336   1.632  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.575   0.383   2.421  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.402  -0.347   2.921  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.393  -0.245  -0.372  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.571  -1.557  -0.328  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.929  -2.426  -1.021  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.582  -2.187   0.572  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.856  -1.259   1.694  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.857  -1.701   2.705  0.00  0.00           C+0
HETATM   36  O   UNK     0      -6.050  -0.749   3.717  0.00  0.00           O+0
HETATM   37  S   UNK     0      -7.678  -0.454   4.000  0.00  0.00           S+0
HETATM   38  O   UNK     0      -8.006  -0.593   5.463  0.00  0.00           O+0
HETATM   39  O   UNK     0      -8.436  -1.573   3.309  0.00  0.00           O+0
HETATM   40  O   UNK     0      -8.203   0.982   3.369  0.00  0.00           O+0
HETATM   41  C   UNK     0      -5.511  -3.022   3.345  0.00  0.00           C+0
HETATM   42  N   UNK     0      -5.404  -3.123   4.758  0.00  0.00           N+0
HETATM   43  O   UNK     0      -5.303  -4.073   2.702  0.00  0.00           O+0
HETATM   44  N   UNK     0      -5.684  -2.698  -0.180  0.00  0.00           N+0
HETATM   45  C   UNK     0      -6.569  -2.205  -1.116  0.00  0.00           C+0
HETATM   46  O   UNK     0      -6.415  -2.682  -2.329  0.00  0.00           O+0
HETATM   47  C   UNK     0      -7.685  -1.231  -1.032  0.00  0.00           C+0
HETATM   48  C   UNK     0      -8.680  -1.502   0.047  0.00  0.00           C+0
HETATM   49  C   UNK     0      -7.287   0.201  -1.195  0.00  0.00           C+0
HETATM   50  N   UNK     0      -7.132   0.960  -0.003  0.00  0.00           N+0
HETATM   51  C   UNK     0      -6.947   2.348   0.083  0.00  0.00           C+0
HETATM   52  O   UNK     0      -7.379   2.945   1.132  0.00  0.00           O+0
HETATM   53  H   UNK     0      -6.346   5.113  -1.725  0.00  0.00           H+0
HETATM   54  H   UNK     0      -7.590   4.803  -0.424  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.266   3.184  -2.730  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.370   2.760  -0.357  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.142   3.281   1.661  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.506   3.760   0.657  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.527   2.197   1.673  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.871   0.792   1.408  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.009  -0.358   0.320  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.733   1.319   0.784  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.264   1.846  -1.812  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.308   0.074  -1.995  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.033  -0.099  -1.406  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.229   1.459  -3.588  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.081   0.205  -3.654  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.446   1.930  -3.310  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.217   3.009  -0.578  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.938   0.448  -2.183  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.237   2.971  -2.146  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.518   2.103  -0.599  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.116   3.267  -0.796  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.976  -0.348  -2.963  0.00  0.00           H+0
HETATM   75  H   UNK     0       7.328   0.503  -3.795  0.00  0.00           H+0
HETATM   76  H   UNK     0       7.469   1.374  -2.248  0.00  0.00           H+0
HETATM   77  H   UNK     0       8.792  -0.702  -2.288  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.483  -2.565  -2.149  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.662  -1.696  -3.736  0.00  0.00           H+0
HETATM   80  H   UNK     0       8.034  -2.638  -3.137  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.873   0.169  -0.252  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.335  -0.706  -0.449  0.00  0.00           H+0
HETATM   83  H   UNK     0       7.652  -2.119   1.050  0.00  0.00           H+0
HETATM   84  H   UNK     0       7.650  -2.905  -0.506  0.00  0.00           H+0
HETATM   85  H   UNK     0       9.815  -2.956   0.532  0.00  0.00           H+0
HETATM   86  H   UNK     0       9.714  -2.342  -1.137  0.00  0.00           H+0
HETATM   87  H   UNK     0      10.213  -0.010  -0.387  0.00  0.00           H+0
HETATM   88  H   UNK     0      11.431  -1.240  -0.080  0.00  0.00           H+0
HETATM   89  H   UNK     0      11.452   0.425   1.507  0.00  0.00           H+0
HETATM   90  H   UNK     0      11.089  -1.107   2.332  0.00  0.00           H+0
HETATM   91  H   UNK     0      10.059   0.899   3.328  0.00  0.00           H+0
HETATM   92  H   UNK     0       9.211   1.295   1.832  0.00  0.00           H+0
HETATM   93  H   UNK     0       8.633  -1.421   3.026  0.00  0.00           H+0
HETATM   94  H   UNK     0       7.527  -0.172   2.294  0.00  0.00           H+0
HETATM   95  H   UNK     0       8.119   0.054   3.951  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.059  -3.083   1.078  0.00  0.00           H+0
HETATM   97  H   UNK     0      -5.003  -0.240   1.302  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.885  -1.139   2.307  0.00  0.00           H+0
HETATM   99  H   UNK     0      -6.830  -1.873   2.226  0.00  0.00           H+0
HETATM  100  H   UNK     0      -9.005   1.328   3.787  0.00  0.00           H+0
HETATM  101  H   UNK     0      -4.678  -2.570   5.247  0.00  0.00           H+0
HETATM  102  H   UNK     0      -6.030  -3.731   5.317  0.00  0.00           H+0
HETATM  103  H   UNK     0      -5.851  -3.770   0.045  0.00  0.00           H+0
HETATM  104  H   UNK     0      -8.309  -1.424  -1.993  0.00  0.00           H+0
HETATM  105  H   UNK     0      -9.697  -1.672  -0.401  0.00  0.00           H+0
HETATM  106  H   UNK     0      -8.467  -2.426   0.623  0.00  0.00           H+0
HETATM  107  H   UNK     0      -8.769  -0.653   0.713  0.00  0.00           H+0
HETATM  108  H   UNK     0      -6.430   0.289  -1.910  0.00  0.00           H+0
HETATM  109  H   UNK     0      -8.130   0.717  -1.764  0.00  0.00           H+0
HETATM  110  H   UNK     0      -7.162   0.447   0.910  0.00  0.00           H+0
CONECT    1    2   53   54                                                  
CONECT    2    1    3   51                                                  
CONECT    3    2    4   55                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8   56                                             
CONECT    7    6   57   58   59                                             
CONECT    8    6    9   30   60                                             
CONECT    9    8   10   61   62                                             
CONECT   10    9   11   63   64                                             
CONECT   11   10   12   13   65                                             
CONECT   12   11   66   67   68                                             
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   69                                                  
CONECT   16   15   17   70                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   71   72   73                                             
CONECT   19   17   20   74                                                  
CONECT   20   19   21   75   76                                             
CONECT   21   20   22   23   77                                             
CONECT   22   21   78   79   80                                             
CONECT   23   21   24   81   82                                             
CONECT   24   23   25   83   84                                             
CONECT   25   24   26   85   86                                             
CONECT   26   25   27   87   88                                             
CONECT   27   26   28   89   90                                             
CONECT   28   27   29   91   92                                             
CONECT   29   28   93   94   95                                             
CONECT   30    8   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   44   96                                             
CONECT   34   33   35   97   98                                             
CONECT   35   34   36   41   99                                             
CONECT   36   35   37                                                       
CONECT   37   36   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37  100                                                       
CONECT   41   35   42   43                                                  
CONECT   42   41  101  102                                                  
CONECT   43   41                                                            
CONECT   44   33   45  103                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49  104                                             
CONECT   48   47  105  106  107                                             
CONECT   49   47   50  108  109                                             
CONECT   50   49   51  110                                                  
CONECT   51   50   52    2                                                  
CONECT   52   51                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    3                                                            
CONECT   56    6                                                            
CONECT   57    7                                                            
CONECT   58    7                                                            
CONECT   59    7                                                            
CONECT   60    8                                                            
CONECT   61    9                                                            
CONECT   62    9                                                            
CONECT   63   10                                                            
CONECT   64   10                                                            
CONECT   65   11                                                            
CONECT   66   12                                                            
CONECT   67   12                                                            
CONECT   68   12                                                            
CONECT   69   15                                                            
CONECT   70   16                                                            
CONECT   71   18                                                            
CONECT   72   18                                                            
CONECT   73   18                                                            
CONECT   74   19                                                            
CONECT   75   20                                                            
CONECT   76   20                                                            
CONECT   77   21                                                            
CONECT   78   22                                                            
CONECT   79   22                                                            
CONECT   80   22                                                            
CONECT   81   23                                                            
CONECT   82   23                                                            
CONECT   83   24                                                            
CONECT   84   24                                                            
CONECT   85   25                                                            
CONECT   86   25                                                            
CONECT   87   26                                                            
CONECT   88   26                                                            
CONECT   89   27                                                            
CONECT   90   27                                                            
CONECT   91   28                                                            
CONECT   92   28                                                            
CONECT   93   29                                                            
CONECT   94   29                                                            
CONECT   95   29                                                            
CONECT   96   33                                                            
CONECT   97   34                                                            
CONECT   98   34                                                            
CONECT   99   35                                                            
CONECT  100   40                                                            
CONECT  101   42                                                            
CONECT  102   42                                                            
CONECT  103   44                                                            
CONECT  104   47                                                            
CONECT  105   48                                                            
CONECT  106   48                                                            
CONECT  107   48                                                            
CONECT  108   49                                                            
CONECT  109   49                                                            
CONECT  110   50                                                            
MASTER        0    0    0    0    0    0    0    0  110    0  220    0
END

RDKit          3D

110110  0  0  0  0  0  0  0  0999 V2000
   -6.7843    4.4421   -1.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3101    3.2152   -0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2232    2.8138   -1.7234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1340    1.9979   -1.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8566    1.0276   -2.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3005    2.1555   -0.1329 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9757    2.8780    1.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7889    0.7783    0.2853 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2726    0.7092    0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7268    1.1093   -3.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-(Sulfooxy)-3-{5,9,12-trihydroxy-6,13-dimethyl-10-methylidene-2-oxo-14-[(5E,7E)-3,7,10-trimethyl-4-oxoheptadeca-5,7-dien-1-yl]-1-oxa-4,8,11-triazacyclotetradeca-4,8,11-trien-3-yl}propanimidate	Generator
2-(Sulphooxy)-3-{5,9,12-trihydroxy-6,13-dimethyl-10-methylidene-2-oxo-14-[(5E,7E)-3,7,10-trimethyl-4-oxoheptadeca-5,7-dien-1-yl]-1-oxa-4,8,11-triazacyclotetradeca-4,8,11-trien-3-yl}propanimidate	Generator
2-(Sulphooxy)-3-{5,9,12-trihydroxy-6,13-dimethyl-10-methylidene-2-oxo-14-[(5E,7E)-3,7,10-trimethyl-4-oxoheptadeca-5,7-dien-1-yl]-1-oxa-4,8,11-triazacyclotetradeca-4,8,11-trien-3-yl}propanimidic acid	Generator

Chemical Formula

C₃₆H₅₈N₄O₁₁S

Average Mass

754.9400 Da

Monoisotopic Mass

754.38228 Da

IUPAC Name

[(1S)-1-carbamoyl-2-[(3R,6S,13S,14S)-6,13-dimethyl-10-methylidene-2,5,9,12-tetraoxo-14-[(3R,5E,7E,10R)-3,7,10-trimethyl-4-oxoheptadeca-5,7-dien-1-yl]-1-oxa-4,8,11-triazacyclotetradecan-3-yl]ethoxy]sulfonic acid

Traditional Name

(1S)-1-carbamoyl-2-[(3R,6S,13S,14S)-6,13-dimethyl-10-methylidene-2,5,9,12-tetraoxo-14-[(3R,5E,7E,10R)-3,7,10-trimethyl-4-oxoheptadeca-5,7-dien-1-yl]-1-oxa-4,8,11-triazacyclotetradecan-3-yl]ethoxysulfonic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCC(C)C\C=C(/C)\C=C\C(=O)C(C)CCC1OC(=O)C(CC(OS(O)(=O)=O)C(N)=O)NC(=O)C(C)CNC(=O)C(=C)NC(=O)C1C

InChI Identifier

InChI=1S/C36H58N4O11S/c1-8-9-10-11-12-13-22(2)14-15-23(3)16-18-29(41)24(4)17-19-30-26(6)34(44)39-27(7)35(45)38-21-25(5)33(43)40-28(36(46)50-30)20-31(32(37)42)51-52(47,48)49/h15-16,18,22,24-26,28,30-31H,7-14,17,19-21H2,1-6H3,(H2,37,42)(H,38,45)(H,39,44)(H,40,43)(H,47,48,49)/b18-16+,23-15+

InChI Key

XLDIAUNLPWGNHO-XWZQQIMHSA-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
Thermobifida alba	LOTUS Database	35616633
Thermomonospora	NPAtlas	10480569
Thermomonospora alba No.1520	Bacteria	KNApSAcK

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	2.44	ALOGPS
logP	2.28	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	-1.5	ChemAxon
pKa (Strongest Basic)	-0.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	237.36 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	195.49 m³·mol⁻¹	ChemAxon
Polarizability	80.36 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA011772

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8570754

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10395314

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Suzuki K, Yamaizumi M, Tateishi S, Monnai Y, Uyeda M: Topostatin, a novel inhibitor of topoisomerases I and II produced by Thermomonospora alba strain No. 1520. III. Inhibitory properties. J Antibiot (Tokyo). 1999 May;52(5):460-5. doi: 10.7164/antibiotics.52.460. [PubMed:10480569 ]

Showing NP-Card for Topostatin (NP0001763)

MOL for NP0001763 (Topostatin)

3D MOL for NP0001763 (Topostatin)

3D SDF for NP0001763 (Topostatin)

3D-SDF for NP0001763 (Topostatin)

PDB for NP0001763 (Topostatin)

3D PDB for NP0001763 (Topostatin)

SMILES for NP0001763 (Topostatin)

INCHI for NP0001763 (Topostatin)

Structure for NP0001763 (Topostatin)

3D Structure for NP0001763 (Topostatin)