NP-MRD: Showing NP-Card for Cycloviracin-B2 (NP0004863)

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Record Information

Version

2.0

Created at

2020-12-09 02:16:08 UTC

Updated at

2021-07-15 16:50:22 UTC

NP-MRD ID

NP0004863

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cycloviracin-B2

Provided By

NPAtlas

Description

14-(16-{[3,4-Dihydroxy-5-(hydroxymethyl)-2-methoxycyclohexyl]oxy}-22-{[4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy}tricosyl)-3-(14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy}-20-oxohenicosyl)-9,10,11,20,21,22-hexahydroxy-2,6,13,23,24-pentaoxatricyclo[17.3.1.1⁸,¹²]Tetracosane-5,16-dione belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Cycloviracin-B2 is found in Allokutzneria albata and Kibdelosporangium. Based on a literature review very few articles have been published on 14-(16-{[3,4-dihydroxy-5-(hydroxymethyl)-2-methoxycyclohexyl]oxy}-22-{[4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy}tricosyl)-3-(14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy}-20-oxohenicosyl)-9,10,11,20,21,22-hexahydroxy-2,6,13,23,24-pentaoxatricyclo[17.3.1.1⁸,¹²]Tetracosane-5,16-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117593D          

270275  0  0  0  0            999 V2000
   -1.6229    3.3216    3.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8482    4.2579    3.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4552    5.3317    3.8949 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0301    5.5174    3.9985 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4555    5.4088    5.3133 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1997    4.3124    5.6183 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6192    4.4268    5.9318 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5370    4.9991    4.8515 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9494    4.7991    5.2581 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0206    5.1491    4.3036 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7959    4.4439    2.9567 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4661    3.0150    3.1355 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2595    2.3627    1.7475 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5447    1.0525    1.9549 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3725    0.2944    0.6693 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4005   -0.8364    0.8776 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2137   -1.7827   -0.2678 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0406   -2.6443    0.0978 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7368   -3.7795   -0.8269 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3910   -4.3315   -0.3301 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9530   -5.5811   -0.9921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4920   -5.9793   -0.6354 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7196   -6.0861    0.8302 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7930   -5.1155    1.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7173   -4.7247    2.4208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8694   -4.6691    0.3792 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6494   -3.3417   -0.2783 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4975   -3.0983   -1.5080 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4370   -4.1753   -2.3290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1962   -4.1487   -3.4884 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7324   -3.3775   -4.5076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4484   -3.9752   -5.7068 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2976   -2.8468   -6.7433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9868   -3.3387   -8.1143 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8164   -2.1902   -9.0585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0444   -1.3183   -9.2142 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6687   -0.2250  -10.1849 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6077    0.8223  -10.4899 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0000    1.9591   -9.6624 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4296    1.7352   -8.2816 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2965    1.4636   -7.3369 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8698    1.1119   -5.9784 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7826    0.7431   -5.0073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7838    1.8726   -4.7731 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7247    1.4405   -3.8435 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6811    2.2946   -3.3242 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8711    3.3802   -2.3896 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7048    4.5606   -2.4898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1668    4.3786   -2.3330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9306    5.6805   -2.5780 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4120    5.3986   -2.4782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2078    6.6263   -2.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6990    6.5185   -2.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6761    7.7071   -2.9277 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2885    1.4078   -2.7404 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4538    1.3443   -3.4922 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4535    1.9214   -2.7751 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7423    1.6417   -3.0591 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5371    2.9424   -3.1018 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4416    3.5434   -1.8617 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8807    1.0300   -4.4300 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3038    1.8558   -5.3931 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1135   -0.2779   -4.4174 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1646   -0.9036   -5.6435 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6978   -0.0781   -3.8922 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4272   -1.0021   -2.8964 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5133   -1.9309   -3.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4106   -4.9733   -6.2242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8000   -6.2866   -6.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8628   -6.5470   -7.8733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2215   -7.1646   -5.7604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1594   -7.1154   -4.8942 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0680   -8.4188   -4.0529 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1652   -8.1739   -3.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6881   -7.5433   -1.9230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5849   -7.3086   -1.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5413   -8.5967   -1.2586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0766   -8.1809   -0.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6340   -9.0125   -2.1766 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0859  -10.3256   -1.8612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4174   -8.8398   -3.6259 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7064  -10.0831   -4.2389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6410   -3.7240   -3.2365 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8936   -2.4658   -3.8064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9411   -3.5720   -1.7539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1479   -2.8753   -1.6815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8977   -2.6568   -1.1401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1080   -2.5127    0.2099 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4157    3.4026    6.5275 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1749    2.1868    6.9607 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3780    1.2340    7.8191 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1961    0.0958    8.3023 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8271   -0.7955    7.2687 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6486   -1.8873    7.9552 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8125   -2.7688    8.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4996   -2.5698    7.1242 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8456   -2.2514    7.3586 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4761   -1.8929    6.2118 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9110   -2.8556    5.3611 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7536   -3.6351    4.7966 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8460   -2.8517    4.0900 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8318   -3.8587    6.0346 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4631   -5.1711    5.8329 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9387   -3.5313    7.5229 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6729   -2.3750    7.6249 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5125   -3.4114    8.0204 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4898   -3.3001    9.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9029   -4.3467   10.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4947    6.8055    3.3605 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8221    8.0066    3.9854 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8460    9.1269    2.9718 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2409   10.2817    3.4727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6271    7.7236    4.3184 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4065    8.8809    4.1494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    6.6233    3.3862 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4680    6.5317    3.3627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5679    3.7067    4.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0976    2.6097    4.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0041    2.6506    2.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8673    5.1690    4.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4907    4.6831    3.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2066    3.7026    4.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902    3.4990    6.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7171    5.1804    6.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3944    6.1257    4.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3552    4.6377    3.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1575    3.7681    5.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1220    5.4378    6.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9858    6.2340    4.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9971    4.9098    4.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7743    4.5208    2.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0797    5.0059    2.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3526    2.5224    3.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6142    2.7339    3.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6352    3.0208    1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2713    2.1998    1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1636    0.4226    2.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749    1.1912    2.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3446   -0.1193    0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9411    0.9927   -0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3738   -0.3912    1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6081   -1.4242    1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774   -2.4457   -0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0297   -1.2265   -1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1265   -2.0442    0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2829   -3.1014    1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850   -3.4707   -1.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148   -4.5704   -0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7025   -3.4851   -0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401   -4.6082    0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5698   -6.4694   -0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0096   -5.5357   -2.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2409   -5.3696   -1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429   -7.1013    1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2397   -5.8190    1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1081   -5.4757   -0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8484   -4.5322    0.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9241   -2.4926    0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6042   -3.1250   -0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9871   -2.2485   -2.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1737   -5.2172   -3.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4022   -4.4260   -5.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2491   -2.2851   -6.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -2.1482   -6.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8554   -3.9332   -8.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1484   -4.0376   -8.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5510   -2.5159  -10.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0002   -1.5244   -8.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5809   -1.0757   -8.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7286   -1.9983   -9.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3033   -0.7170  -11.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652307012117593D          

270275  0  0  0  0            999 V2000
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    0.5082    3.0767    5.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0835    3.9512    7.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6228    1.6106    6.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0200    2.5272    7.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9974    1.7638    8.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4497    0.9161    7.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762    0.5071    8.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6554   -0.5213    9.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9917   -1.3333    6.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4167   -0.2524    6.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3199   -1.2844    8.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208   -2.6854    9.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7187   -2.5111    8.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9597   -3.8386    8.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8899   -1.4100    8.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4503   -2.4417    4.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1593   -4.4516    4.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2452   -4.1748    5.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305   -3.4210    3.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8472   -3.7244    5.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3890    8.3641    4.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
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116270  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004863

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[C@]2([H])C([H])([H])[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])OC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])O[C@@]3([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[C@]([H])(O[C@@]4([H])O[C@]([H])(C([H])([H])C([H])([H])C(=O)C2([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]4([H])O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[C@@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])OC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])[C@]([H])(OC([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C85H154O31/c1-53(89)36-28-26-34-41-58(110-85-81(106-5)76(101)70(95)64(51-88)115-85)40-31-23-19-15-12-9-13-17-21-25-33-43-60-48-66(91)107-52-65-71(96)73(98)78(103)83(116-65)111-59(47-56(90)44-45-61-68(93)72(97)77(102)82(112-60)113-61)42-32-24-20-16-11-8-6-7-10-14-18-22-30-38-57(109-62-46-55(49-86)67(92)74(99)79(62)104-3)39-35-27-29-37-54(2)108-84-80(105-4)75(100)69(94)63(50-87)114-84/h54-55,57-65,67-88,92-103H,6-52H2,1-5H3/t54-,55+,57+,58+,59-,60-,61-,62-,63-,64-,65-,67-,68+,69+,70+,71-,72-,73-,74+,75-,76+,77-,78+,79+,80-,81-,82+,83+,84-,85+/m1/s1

> <INCHI_KEY>
XUJSRKHGPVKGBQ-UHFFFAOYSA-N

> <FORMULA>
C85H154O31

> <MOLECULAR_WEIGHT>
1672.136

> <EXACT_MASS>
1671.047408179

> <JCHEM_ACCEPTOR_COUNT>
30

> <JCHEM_ATOM_COUNT>
270

> <JCHEM_AVERAGE_POLARIZABILITY>
185.19870517197788

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,8R,9S,10R,11S,12S,14R,19R,20R,21R,22R)-14-[(16S,22R)-16-{[(1R,2R,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methoxycyclohexyl]oxy}-22-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy}tricosyl]-3-[(14S)-14-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy}-20-oxohenicosyl]-9,10,11,20,21,22-hexahydroxy-2,6,13,23,24-pentaoxatricyclo[17.3.1.1^{8,12}]tetracosane-5,16-dione

> <JCHEM_LOGP>
7.325260875666663

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.29632494393799

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.843100912869067

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648588040282373

> <JCHEM_POLAR_SURFACE_AREA>
474.65000000000015

> <JCHEM_REFRACTIVITY>
422.43729999999965

> <JCHEM_ROTATABLE_BOND_COUNT>
54

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,8R,9S,10R,11S,12S,14R,19R,20R,21R,22R)-14-[(16S,22R)-16-{[(1R,2R,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methoxycyclohexyl]oxy}-22-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy}tricosyl]-3-[(14S)-14-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy}-20-oxohenicosyl]-9,10,11,20,21,22-hexahydroxy-2,6,13,23,24-pentaoxatricyclo[17.3.1.1^{8,12}]tetracosane-5,16-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

270275  0  0  0  0  0  0  0  0999 V2000
   -1.6229    3.3216    3.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8482    4.2579    3.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4552    5.3317    3.8949 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0301    5.5174    3.9985 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4555    5.4088    5.3133 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1997    4.3124    5.6183 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6192    4.4268    5.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
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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      -1.623   3.322   3.726  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.848   4.258   3.103  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.455   5.332   3.895  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.030   5.517   3.999  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.456   5.409   5.313  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.200   4.312   5.618  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.619   4.427   5.932  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.537   4.999   4.851  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.949   4.799   5.258  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.021   5.149   4.304  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.796   4.444   2.957  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.466   3.015   3.135  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.260   2.363   1.748  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.545   1.052   1.955  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.372   0.294   0.669  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.401  -0.836   0.878  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.214  -1.783  -0.268  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.041  -2.644   0.098  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.737  -3.780  -0.827  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.391  -4.332  -0.330  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.953  -5.581  -0.992  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.492  -5.979  -0.635  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.720  -6.086   0.830  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.793  -5.115   1.279  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.717  -4.725   2.421  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.869  -4.669   0.379  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.649  -3.342  -0.278  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.498  -3.098  -1.508  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.437  -4.175  -2.329  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.196  -4.149  -3.488  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.732  -3.377  -4.508  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.448  -3.975  -5.707  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.298  -2.847  -6.743  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.987  -3.339  -8.114  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.816  -2.190  -9.059  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.044  -1.318  -9.214  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.669  -0.225 -10.185  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.608   0.822 -10.490  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.000   1.959  -9.662  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.430   1.735  -8.282  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.297   1.464  -7.337  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.870   1.112  -5.978  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.783   0.743  -5.007  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.784   1.873  -4.773  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.725   1.440  -3.844  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.681   2.295  -3.324  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.871   3.380  -2.390  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.705   4.561  -2.490  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.167   4.379  -2.333  0.00  0.00           C+0
HETATM   50  C   UNK     0      -3.931   5.681  -2.578  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.412   5.399  -2.478  0.00  0.00           C+0
HETATM   52  C   UNK     0      -6.208   6.626  -2.727  0.00  0.00           C+0
HETATM   53  C   UNK     0      -7.699   6.519  -2.731  0.00  0.00           C+0
HETATM   54  O   UNK     0      -5.676   7.707  -2.928  0.00  0.00           O+0
HETATM   55  O   UNK     0       0.289   1.408  -2.740  0.00  0.00           O+0
HETATM   56  C   UNK     0       1.454   1.344  -3.492  0.00  0.00           C+0
HETATM   57  O   UNK     0       2.454   1.921  -2.775  0.00  0.00           O+0
HETATM   58  C   UNK     0       3.742   1.642  -3.059  0.00  0.00           C+0
HETATM   59  C   UNK     0       4.537   2.942  -3.102  0.00  0.00           C+0
HETATM   60  O   UNK     0       4.442   3.543  -1.862  0.00  0.00           O+0
HETATM   61  C   UNK     0       3.881   1.030  -4.430  0.00  0.00           C+0
HETATM   62  O   UNK     0       3.304   1.856  -5.393  0.00  0.00           O+0
HETATM   63  C   UNK     0       3.114  -0.278  -4.417  0.00  0.00           C+0
HETATM   64  O   UNK     0       3.165  -0.904  -5.644  0.00  0.00           O+0
HETATM   65  C   UNK     0       1.698  -0.078  -3.892  0.00  0.00           C+0
HETATM   66  O   UNK     0       1.427  -1.002  -2.896  0.00  0.00           O+0
HETATM   67  C   UNK     0       0.513  -1.931  -3.354  0.00  0.00           C+0
HETATM   68  C   UNK     0      -4.411  -4.973  -6.224  0.00  0.00           C+0
HETATM   69  C   UNK     0      -3.800  -6.287  -6.608  0.00  0.00           C+0
HETATM   70  O   UNK     0      -3.863  -6.547  -7.873  0.00  0.00           O+0
HETATM   71  O   UNK     0      -3.221  -7.165  -5.760  0.00  0.00           O+0
HETATM   72  C   UNK     0      -2.159  -7.115  -4.894  0.00  0.00           C+0
HETATM   73  C   UNK     0      -2.068  -8.419  -4.053  0.00  0.00           C+0
HETATM   74  O   UNK     0      -1.165  -8.174  -3.065  0.00  0.00           O+0
HETATM   75  C   UNK     0      -1.688  -7.543  -1.923  0.00  0.00           C+0
HETATM   76  O   UNK     0      -0.585  -7.309  -1.119  0.00  0.00           O+0
HETATM   77  C   UNK     0      -2.541  -8.597  -1.259  0.00  0.00           C+0
HETATM   78  O   UNK     0      -3.077  -8.181  -0.033  0.00  0.00           O+0
HETATM   79  C   UNK     0      -3.634  -9.012  -2.177  0.00  0.00           C+0
HETATM   80  O   UNK     0      -4.086 -10.326  -1.861  0.00  0.00           O+0
HETATM   81  C   UNK     0      -3.417  -8.840  -3.626  0.00  0.00           C+0
HETATM   82  O   UNK     0      -3.706 -10.083  -4.239  0.00  0.00           O+0
HETATM   83  C   UNK     0      -5.641  -3.724  -3.236  0.00  0.00           C+0
HETATM   84  O   UNK     0      -5.894  -2.466  -3.806  0.00  0.00           O+0
HETATM   85  C   UNK     0      -5.941  -3.572  -1.754  0.00  0.00           C+0
HETATM   86  O   UNK     0      -7.148  -2.875  -1.682  0.00  0.00           O+0
HETATM   87  C   UNK     0      -4.898  -2.657  -1.140  0.00  0.00           C+0
HETATM   88  O   UNK     0      -5.108  -2.513   0.210  0.00  0.00           O+0
HETATM   89  C   UNK     0       1.416   3.403   6.527  0.00  0.00           C+0
HETATM   90  C   UNK     0       2.175   2.187   6.961  0.00  0.00           C+0
HETATM   91  C   UNK     0       1.378   1.234   7.819  0.00  0.00           C+0
HETATM   92  C   UNK     0       2.196   0.096   8.302  0.00  0.00           C+0
HETATM   93  C   UNK     0       2.827  -0.796   7.269  0.00  0.00           C+0
HETATM   94  C   UNK     0       3.649  -1.887   7.955  0.00  0.00           C+0
HETATM   95  C   UNK     0       2.813  -2.769   8.845  0.00  0.00           C+0
HETATM   96  O   UNK     0       4.500  -2.570   7.124  0.00  0.00           O+0
HETATM   97  C   UNK     0       5.846  -2.251   7.359  0.00  0.00           C+0
HETATM   98  O   UNK     0       6.476  -1.893   6.212  0.00  0.00           O+0
HETATM   99  C   UNK     0       6.911  -2.856   5.361  0.00  0.00           C+0
HETATM  100  C   UNK     0       5.754  -3.635   4.797  0.00  0.00           C+0
HETATM  101  O   UNK     0       4.846  -2.852   4.090  0.00  0.00           O+0
HETATM  102  C   UNK     0       7.832  -3.859   6.035  0.00  0.00           C+0
HETATM  103  O   UNK     0       7.463  -5.171   5.833  0.00  0.00           O+0
HETATM  104  C   UNK     0       7.939  -3.531   7.523  0.00  0.00           C+0
HETATM  105  O   UNK     0       8.673  -2.375   7.625  0.00  0.00           O+0
HETATM  106  C   UNK     0       6.513  -3.411   8.020  0.00  0.00           C+0
HETATM  107  O   UNK     0       6.490  -3.300   9.418  0.00  0.00           O+0
HETATM  108  C   UNK     0       5.903  -4.347  10.070  0.00  0.00           C+0
HETATM  109  C   UNK     0       1.495   6.806   3.361  0.00  0.00           C+0
HETATM  110  C   UNK     0       0.822   8.007   3.985  0.00  0.00           C+0
HETATM  111  C   UNK     0       0.846   9.127   2.972  0.00  0.00           C+0
HETATM  112  O   UNK     0       0.241  10.282   3.473  0.00  0.00           O+0
HETATM  113  C   UNK     0      -0.627   7.724   4.318  0.00  0.00           C+0
HETATM  114  O   UNK     0      -1.407   8.881   4.149  0.00  0.00           O+0
HETATM  115  C   UNK     0      -1.072   6.623   3.386  0.00  0.00           C+0
HETATM  116  O   UNK     0      -2.468   6.532   3.363  0.00  0.00           O+0
HETATM  117  H   UNK     0      -2.568   3.707   4.173  0.00  0.00           H+0
HETATM  118  H   UNK     0      -1.098   2.610   4.385  0.00  0.00           H+0
HETATM  119  H   UNK     0      -2.004   2.651   2.884  0.00  0.00           H+0
HETATM  120  H   UNK     0      -0.867   5.169   4.908  0.00  0.00           H+0
HETATM  121  H   UNK     0       1.491   4.683   3.430  0.00  0.00           H+0
HETATM  122  H   UNK     0       2.207   3.703   4.596  0.00  0.00           H+0
HETATM  123  H   UNK     0       4.090   3.499   6.357  0.00  0.00           H+0
HETATM  124  H   UNK     0       3.717   5.180   6.779  0.00  0.00           H+0
HETATM  125  H   UNK     0       4.394   6.126   4.793  0.00  0.00           H+0
HETATM  126  H   UNK     0       4.355   4.638   3.848  0.00  0.00           H+0
HETATM  127  H   UNK     0       6.157   3.768   5.631  0.00  0.00           H+0
HETATM  128  H   UNK     0       6.122   5.438   6.178  0.00  0.00           H+0
HETATM  129  H   UNK     0       6.986   6.234   4.074  0.00  0.00           H+0
HETATM  130  H   UNK     0       7.997   4.910   4.704  0.00  0.00           H+0
HETATM  131  H   UNK     0       7.774   4.521   2.436  0.00  0.00           H+0
HETATM  132  H   UNK     0       6.080   5.006   2.325  0.00  0.00           H+0
HETATM  133  H   UNK     0       7.353   2.522   3.622  0.00  0.00           H+0
HETATM  134  H   UNK     0       5.614   2.734   3.732  0.00  0.00           H+0
HETATM  135  H   UNK     0       5.635   3.021   1.149  0.00  0.00           H+0
HETATM  136  H   UNK     0       7.271   2.200   1.356  0.00  0.00           H+0
HETATM  137  H   UNK     0       6.164   0.423   2.655  0.00  0.00           H+0
HETATM  138  H   UNK     0       4.575   1.191   2.491  0.00  0.00           H+0
HETATM  139  H   UNK     0       6.345  -0.119   0.372  0.00  0.00           H+0
HETATM  140  H   UNK     0       4.941   0.993  -0.067  0.00  0.00           H+0
HETATM  141  H   UNK     0       3.374  -0.391   1.073  0.00  0.00           H+0
HETATM  142  H   UNK     0       4.608  -1.424   1.785  0.00  0.00           H+0
HETATM  143  H   UNK     0       5.077  -2.446  -0.436  0.00  0.00           H+0
HETATM  144  H   UNK     0       4.030  -1.226  -1.213  0.00  0.00           H+0
HETATM  145  H   UNK     0       2.127  -2.044   0.286  0.00  0.00           H+0
HETATM  146  H   UNK     0       3.283  -3.101   1.095  0.00  0.00           H+0
HETATM  147  H   UNK     0       2.585  -3.471  -1.862  0.00  0.00           H+0
HETATM  148  H   UNK     0       3.515  -4.570  -0.796  0.00  0.00           H+0
HETATM  149  H   UNK     0       0.703  -3.485  -0.347  0.00  0.00           H+0
HETATM  150  H   UNK     0       1.640  -4.608   0.752  0.00  0.00           H+0
HETATM  151  H   UNK     0       1.570  -6.469  -0.699  0.00  0.00           H+0
HETATM  152  H   UNK     0       1.010  -5.536  -2.090  0.00  0.00           H+0
HETATM  153  H   UNK     0      -1.241  -5.370  -1.121  0.00  0.00           H+0
HETATM  154  H   UNK     0      -0.943  -7.101   1.132  0.00  0.00           H+0
HETATM  155  H   UNK     0       0.240  -5.819   1.371  0.00  0.00           H+0
HETATM  156  H   UNK     0      -3.108  -5.476  -0.322  0.00  0.00           H+0
HETATM  157  H   UNK     0      -3.848  -4.532   0.960  0.00  0.00           H+0
HETATM  158  H   UNK     0      -2.924  -2.493   0.426  0.00  0.00           H+0
HETATM  159  H   UNK     0      -1.604  -3.125  -0.549  0.00  0.00           H+0
HETATM  160  H   UNK     0      -2.987  -2.248  -2.062  0.00  0.00           H+0
HETATM  161  H   UNK     0      -4.174  -5.217  -3.844  0.00  0.00           H+0
HETATM  162  H   UNK     0      -2.402  -4.426  -5.666  0.00  0.00           H+0
HETATM  163  H   UNK     0      -4.249  -2.285  -6.737  0.00  0.00           H+0
HETATM  164  H   UNK     0      -2.501  -2.148  -6.404  0.00  0.00           H+0
HETATM  165  H   UNK     0      -3.855  -3.933  -8.540  0.00  0.00           H+0
HETATM  166  H   UNK     0      -2.148  -4.038  -8.112  0.00  0.00           H+0
HETATM  167  H   UNK     0      -2.551  -2.516 -10.087  0.00  0.00           H+0
HETATM  168  H   UNK     0      -2.000  -1.524  -8.723  0.00  0.00           H+0
HETATM  169  H   UNK     0      -4.581  -1.076  -8.330  0.00  0.00           H+0
HETATM  170  H   UNK     0      -4.729  -1.998  -9.884  0.00  0.00           H+0
HETATM  171  H   UNK     0      -3.303  -0.717 -11.158  0.00  0.00           H+0
HETATM  172  H   UNK     0      -2.686   0.242  -9.827  0.00  0.00           H+0
HETATM  173  H   UNK     0      -4.268   1.310 -11.506  0.00  0.00           H+0
HETATM  174  H   UNK     0      -5.593   0.301 -10.855  0.00  0.00           H+0
HETATM  175  H   UNK     0      -4.130   2.735  -9.658  0.00  0.00           H+0
HETATM  176  H   UNK     0      -5.793   2.595 -10.198  0.00  0.00           H+0
HETATM  177  H   UNK     0      -6.121   0.841  -8.180  0.00  0.00           H+0
HETATM  178  H   UNK     0      -6.055   2.568  -7.855  0.00  0.00           H+0
HETATM  179  H   UNK     0      -3.852   2.532  -7.183  0.00  0.00           H+0
HETATM  180  H   UNK     0      -3.544   0.824  -7.712  0.00  0.00           H+0
HETATM  181  H   UNK     0      -5.576   0.272  -6.135  0.00  0.00           H+0
HETATM  182  H   UNK     0      -5.464   1.951  -5.600  0.00  0.00           H+0
HETATM  183  H   UNK     0      -3.289  -0.159  -5.360  0.00  0.00           H+0
HETATM  184  H   UNK     0      -4.271   0.479  -4.040  0.00  0.00           H+0
HETATM  185  H   UNK     0      -3.251   2.800  -4.609  0.00  0.00           H+0
HETATM  186  H   UNK     0      -2.333   1.988  -5.839  0.00  0.00           H+0
HETATM  187  H   UNK     0      -1.189   0.516  -4.294  0.00  0.00           H+0
HETATM  188  H   UNK     0      -2.220   0.930  -2.934  0.00  0.00           H+0
HETATM  189  H   UNK     0      -0.099   2.736  -4.262  0.00  0.00           H+0
HETATM  190  H   UNK     0       0.192   3.809  -2.083  0.00  0.00           H+0
HETATM  191  H   UNK     0      -1.081   2.901  -1.313  0.00  0.00           H+0
HETATM  192  H   UNK     0      -1.430   5.323  -1.655  0.00  0.00           H+0
HETATM  193  H   UNK     0      -1.461   5.210  -3.393  0.00  0.00           H+0
HETATM  194  H   UNK     0      -3.673   3.551  -2.761  0.00  0.00           H+0
HETATM  195  H   UNK     0      -3.373   4.188  -1.181  0.00  0.00           H+0
HETATM  196  H   UNK     0      -3.693   6.159  -3.524  0.00  0.00           H+0
HETATM  197  H   UNK     0      -3.697   6.381  -1.752  0.00  0.00           H+0
HETATM  198  H   UNK     0      -5.702   4.883  -1.558  0.00  0.00           H+0
HETATM  199  H   UNK     0      -5.640   4.656  -3.305  0.00  0.00           H+0
HETATM  200  H   UNK     0      -8.192   7.391  -2.261  0.00  0.00           H+0
HETATM  201  H   UNK     0      -7.969   6.415  -3.820  0.00  0.00           H+0
HETATM  202  H   UNK     0      -7.979   5.625  -2.148  0.00  0.00           H+0
HETATM  203  H   UNK     0       1.276   2.004  -4.383  0.00  0.00           H+0
HETATM  204  H   UNK     0       4.212   0.918  -2.353  0.00  0.00           H+0
HETATM  205  H   UNK     0       5.585   2.686  -3.370  0.00  0.00           H+0
HETATM  206  H   UNK     0       4.130   3.602  -3.893  0.00  0.00           H+0
HETATM  207  H   UNK     0       3.540   3.958  -1.825  0.00  0.00           H+0
HETATM  208  H   UNK     0       4.958   0.840  -4.679  0.00  0.00           H+0
HETATM  209  H   UNK     0       3.873   1.951  -6.198  0.00  0.00           H+0
HETATM  210  H   UNK     0       3.638  -0.927  -3.694  0.00  0.00           H+0
HETATM  211  H   UNK     0       2.736  -1.771  -5.600  0.00  0.00           H+0
HETATM  212  H   UNK     0       1.048  -0.316  -4.763  0.00  0.00           H+0
HETATM  213  H   UNK     0       0.875  -2.483  -4.251  0.00  0.00           H+0
HETATM  214  H   UNK     0       0.430  -2.739  -2.567  0.00  0.00           H+0
HETATM  215  H   UNK     0      -0.481  -1.543  -3.611  0.00  0.00           H+0
HETATM  216  H   UNK     0      -5.001  -4.541  -7.090  0.00  0.00           H+0
HETATM  217  H   UNK     0      -5.237  -5.258  -5.517  0.00  0.00           H+0
HETATM  218  H   UNK     0      -2.078  -6.249  -4.217  0.00  0.00           H+0
HETATM  219  H   UNK     0      -1.197  -7.115  -5.483  0.00  0.00           H+0
HETATM  220  H   UNK     0      -1.617  -9.193  -4.721  0.00  0.00           H+0
HETATM  221  H   UNK     0      -2.252  -6.646  -2.171  0.00  0.00           H+0
HETATM  222  H   UNK     0      -1.900  -9.476  -1.029  0.00  0.00           H+0
HETATM  223  H   UNK     0      -4.068  -8.197  -0.058  0.00  0.00           H+0
HETATM  224  H   UNK     0      -4.532  -8.381  -1.879  0.00  0.00           H+0
HETATM  225  H   UNK     0      -5.007 -10.467  -2.263  0.00  0.00           H+0
HETATM  226  H   UNK     0      -4.176  -8.145  -4.075  0.00  0.00           H+0
HETATM  227  H   UNK     0      -4.691 -10.124  -4.472  0.00  0.00           H+0
HETATM  228  H   UNK     0      -6.371  -4.476  -3.603  0.00  0.00           H+0
HETATM  229  H   UNK     0      -6.795  -2.388  -4.179  0.00  0.00           H+0
HETATM  230  H   UNK     0      -6.060  -4.521  -1.232  0.00  0.00           H+0
HETATM  231  H   UNK     0      -7.699  -3.282  -0.993  0.00  0.00           H+0
HETATM  232  H   UNK     0      -5.093  -1.649  -1.609  0.00  0.00           H+0
HETATM  233  H   UNK     0      -5.979  -2.845   0.532  0.00  0.00           H+0
HETATM  234  H   UNK     0       0.508   3.077   5.999  0.00  0.00           H+0
HETATM  235  H   UNK     0       1.083   3.951   7.429  0.00  0.00           H+0
HETATM  236  H   UNK     0       2.623   1.611   6.156  0.00  0.00           H+0
HETATM  237  H   UNK     0       3.020   2.527   7.631  0.00  0.00           H+0
HETATM  238  H   UNK     0       0.997   1.764   8.743  0.00  0.00           H+0
HETATM  239  H   UNK     0       0.450   0.916   7.291  0.00  0.00           H+0
HETATM  240  H   UNK     0       3.076   0.507   8.897  0.00  0.00           H+0
HETATM  241  H   UNK     0       1.655  -0.521   9.076  0.00  0.00           H+0
HETATM  242  H   UNK     0       1.992  -1.333   6.742  0.00  0.00           H+0
HETATM  243  H   UNK     0       3.417  -0.252   6.536  0.00  0.00           H+0
HETATM  244  H   UNK     0       4.320  -1.284   8.647  0.00  0.00           H+0
HETATM  245  H   UNK     0       3.121  -2.685   9.910  0.00  0.00           H+0
HETATM  246  H   UNK     0       1.719  -2.511   8.827  0.00  0.00           H+0
HETATM  247  H   UNK     0       2.960  -3.839   8.575  0.00  0.00           H+0
HETATM  248  H   UNK     0       5.890  -1.410   8.124  0.00  0.00           H+0
HETATM  249  H   UNK     0       7.450  -2.442   4.469  0.00  0.00           H+0
HETATM  250  H   UNK     0       6.159  -4.452   4.114  0.00  0.00           H+0
HETATM  251  H   UNK     0       5.245  -4.175   5.602  0.00  0.00           H+0
HETATM  252  H   UNK     0       4.531  -3.421   3.317  0.00  0.00           H+0
HETATM  253  H   UNK     0       8.847  -3.724   5.614  0.00  0.00           H+0
HETATM  254  H   UNK     0       8.203  -5.791   5.619  0.00  0.00           H+0
HETATM  255  H   UNK     0       8.480  -4.359   7.996  0.00  0.00           H+0
HETATM  256  H   UNK     0       9.025  -2.052   6.734  0.00  0.00           H+0
HETATM  257  H   UNK     0       6.002  -4.346   7.782  0.00  0.00           H+0
HETATM  258  H   UNK     0       4.860  -4.565   9.841  0.00  0.00           H+0
HETATM  259  H   UNK     0       6.494  -5.269   9.861  0.00  0.00           H+0
HETATM  260  H   UNK     0       6.046  -4.191  11.184  0.00  0.00           H+0
HETATM  261  H   UNK     0       1.289   6.766   2.270  0.00  0.00           H+0
HETATM  262  H   UNK     0       2.569   6.897   3.493  0.00  0.00           H+0
HETATM  263  H   UNK     0       1.389   8.364   4.883  0.00  0.00           H+0
HETATM  264  H   UNK     0       0.263   8.787   2.072  0.00  0.00           H+0
HETATM  265  H   UNK     0       1.873   9.320   2.581  0.00  0.00           H+0
HETATM  266  H   UNK     0      -0.013  10.903   2.742  0.00  0.00           H+0
HETATM  267  H   UNK     0      -0.662   7.351   5.362  0.00  0.00           H+0
HETATM  268  H   UNK     0      -2.345   8.645   3.880  0.00  0.00           H+0
HETATM  269  H   UNK     0      -0.746   6.897   2.369  0.00  0.00           H+0
HETATM  270  H   UNK     0      -2.719   5.940   2.630  0.00  0.00           H+0
CONECT    1    2  117  118  119                                             
CONECT    2    1    3                                                       
CONECT    3    2    4  115  120                                             
CONECT    4    3    5  109  121                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   89  122                                             
CONECT    7    6    8  123  124                                             
CONECT    8    7    9  125  126                                             
CONECT    9    8   10  127  128                                             
CONECT   10    9   11  129  130                                             
CONECT   11   10   12  131  132                                             
CONECT   12   11   13  133  134                                             
CONECT   13   12   14  135  136                                             
CONECT   14   13   15  137  138                                             
CONECT   15   14   16  139  140                                             
CONECT   16   15   17  141  142                                             
CONECT   17   16   18  143  144                                             
CONECT   18   17   19  145  146                                             
CONECT   19   18   20  147  148                                             
CONECT   20   19   21  149  150                                             
CONECT   21   20   22  151  152                                             
CONECT   22   21   23   76  153                                             
CONECT   23   22   24  154  155                                             
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27  156  157                                             
CONECT   27   26   28  158  159                                             
CONECT   28   27   29   87  160                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   83  161                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   68  162                                             
CONECT   33   32   34  163  164                                             
CONECT   34   33   35  165  166                                             
CONECT   35   34   36  167  168                                             
CONECT   36   35   37  169  170                                             
CONECT   37   36   38  171  172                                             
CONECT   38   37   39  173  174                                             
CONECT   39   38   40  175  176                                             
CONECT   40   39   41  177  178                                             
CONECT   41   40   42  179  180                                             
CONECT   42   41   43  181  182                                             
CONECT   43   42   44  183  184                                             
CONECT   44   43   45  185  186                                             
CONECT   45   44   46  187  188                                             
CONECT   46   45   47   55  189                                             
CONECT   47   46   48  190  191                                             
CONECT   48   47   49  192  193                                             
CONECT   49   48   50  194  195                                             
CONECT   50   49   51  196  197                                             
CONECT   51   50   52  198  199                                             
CONECT   52   51   53   54                                                  
CONECT   53   52  200  201  202                                             
CONECT   54   52                                                            
CONECT   55   46   56                                                       
CONECT   56   55   57   65  203                                             
CONECT   57   56   58                                                       
CONECT   58   57   59   61  204                                             
CONECT   59   58   60  205  206                                             
CONECT   60   59  207                                                       
CONECT   61   58   62   63  208                                             
CONECT   62   61  209                                                       
CONECT   63   61   64   65  210                                             
CONECT   64   63  211                                                       
CONECT   65   63   66   56  212                                             
CONECT   66   65   67                                                       
CONECT   67   66  213  214  215                                             
CONECT   68   32   69  216  217                                             
CONECT   69   68   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69   72                                                       
CONECT   72   71   73  218  219                                             
CONECT   73   72   74   81  220                                             
CONECT   74   73   75                                                       
CONECT   75   74   76   77  221                                             
CONECT   76   75   22                                                       
CONECT   77   75   78   79  222                                             
CONECT   78   77  223                                                       
CONECT   79   77   80   81  224                                             
CONECT   80   79  225                                                       
CONECT   81   79   82   73  226                                             
CONECT   82   81  227                                                       
CONECT   83   30   84   85  228                                             
CONECT   84   83  229                                                       
CONECT   85   83   86   87  230                                             
CONECT   86   85  231                                                       
CONECT   87   85   88   28  232                                             
CONECT   88   87  233                                                       
CONECT   89    6   90  234  235                                             
CONECT   90   89   91  236  237                                             
CONECT   91   90   92  238  239                                             
CONECT   92   91   93  240  241                                             
CONECT   93   92   94  242  243                                             
CONECT   94   93   95   96  244                                             
CONECT   95   94  245  246  247                                             
CONECT   96   94   97                                                       
CONECT   97   96   98  106  248                                             
CONECT   98   97   99                                                       
CONECT   99   98  100  102  249                                             
CONECT  100   99  101  250  251                                             
CONECT  101  100  252                                                       
CONECT  102   99  103  104  253                                             
CONECT  103  102  254                                                       
CONECT  104  102  105  106  255                                             
CONECT  105  104  256                                                       
CONECT  106  104  107   97  257                                             
CONECT  107  106  108                                                       
CONECT  108  107  258  259  260                                             
CONECT  109    4  110  261  262                                             
CONECT  110  109  111  113  263                                             
CONECT  111  110  112  264  265                                             
CONECT  112  111  266                                                       
CONECT  113  110  114  115  267                                             
CONECT  114  113  268                                                       
CONECT  115  113  116    3  269                                             
CONECT  116  115  270                                                       
CONECT  117    1                                                            
CONECT  118    1                                                            
CONECT  119    1                                                            
CONECT  120    3                                                            
CONECT  121    4                                                            
CONECT  122    6                                                            
CONECT  123    7                                                            
CONECT  124    7                                                            
CONECT  125    8                                                            
CONECT  126    8                                                            
CONECT  127    9                                                            
CONECT  128    9                                                            
CONECT  129   10                                                            
CONECT  130   10                                                            
CONECT  131   11                                                            
CONECT  132   11                                                            
CONECT  133   12                                                            
CONECT  134   12                                                            
CONECT  135   13                                                            
CONECT  136   13                                                            
CONECT  137   14                                                            
CONECT  138   14                                                            
CONECT  139   15                                                            
CONECT  140   15                                                            
CONECT  141   16                                                            
CONECT  142   16                                                            
CONECT  143   17                                                            
CONECT  144   17                                                            
CONECT  145   18                                                            
CONECT  146   18                                                            
CONECT  147   19                                                            
CONECT  148   19                                                            
CONECT  149   20                                                            
CONECT  150   20                                                            
CONECT  151   21                                                            
CONECT  152   21                                                            
CONECT  153   22                                                            
CONECT  154   23                                                            
CONECT  155   23                                                            
CONECT  156   26                                                            
CONECT  157   26                                                            
CONECT  158   27                                                            
CONECT  159   27                                                            
CONECT  160   28                                                            
CONECT  161   30                                                            
CONECT  162   32                                                            
CONECT  163   33                                                            
CONECT  164   33                                                            
CONECT  165   34                                                            
CONECT  166   34                                                            
CONECT  167   35                                                            
CONECT  168   35                                                            
CONECT  169   36                                                            
CONECT  170   36                                                            
CONECT  171   37                                                            
CONECT  172   37                                                            
CONECT  173   38                                                            
CONECT  174   38                                                            
CONECT  175   39                                                            
CONECT  176   39                                                            
CONECT  177   40                                                            
CONECT  178   40                                                            
CONECT  179   41                                                            
CONECT  180   41                                                            
CONECT  181   42                                                            
CONECT  182   42                                                            
CONECT  183   43                                                            
CONECT  184   43                                                            
CONECT  185   44                                                            
CONECT  186   44                                                            
CONECT  187   45                                                            
CONECT  188   45                                                            
CONECT  189   46                                                            
CONECT  190   47                                                            
CONECT  191   47                                                            
CONECT  192   48                                                            
CONECT  193   48                                                            
CONECT  194   49                                                            
CONECT  195   49                                                            
CONECT  196   50                                                            
CONECT  197   50                                                            
CONECT  198   51                                                            
CONECT  199   51                                                            
CONECT  200   53                                                            
CONECT  201   53                                                            
CONECT  202   53                                                            
CONECT  203   56                                                            
CONECT  204   58                                                            
CONECT  205   59                                                            
CONECT  206   59                                                            
CONECT  207   60                                                            
CONECT  208   61                                                            
CONECT  209   62                                                            
CONECT  210   63                                                            
CONECT  211   64                                                            
CONECT  212   65                                                            
CONECT  213   67                                                            
CONECT  214   67                                                            
CONECT  215   67                                                            
CONECT  216   68                                                            
CONECT  217   68                                                            
CONECT  218   72                                                            
CONECT  219   72                                                            
CONECT  220   73                                                            
CONECT  221   75                                                            
CONECT  222   77                                                            
CONECT  223   78                                                            
CONECT  224   79                                                            
CONECT  225   80                                                            
CONECT  226   81                                                            
CONECT  227   82                                                            
CONECT  228   83                                                            
CONECT  229   84                                                            
CONECT  230   85                                                            
CONECT  231   86                                                            
CONECT  232   87                                                            
CONECT  233   88                                                            
CONECT  234   89                                                            
CONECT  235   89                                                            
CONECT  236   90                                                            
CONECT  237   90                                                            
CONECT  238   91                                                            
CONECT  239   91                                                            
CONECT  240   92                                                            
CONECT  241   92                                                            
CONECT  242   93                                                            
CONECT  243   93                                                            
CONECT  244   94                                                            
CONECT  245   95                                                            
CONECT  246   95                                                            
CONECT  247   95                                                            
CONECT  248   97                                                            
CONECT  249   99                                                            
CONECT  250  100                                                            
CONECT  251  100                                                            
CONECT  252  101                                                            
CONECT  253  102                                                            
CONECT  254  103                                                            
CONECT  255  104                                                            
CONECT  256  105                                                            
CONECT  257  106                                                            
CONECT  258  108                                                            
CONECT  259  108                                                            
CONECT  260  108                                                            
CONECT  261  109                                                            
CONECT  262  109                                                            
CONECT  263  110                                                            
CONECT  264  111                                                            
CONECT  265  111                                                            
CONECT  266  112                                                            
CONECT  267  113                                                            
CONECT  268  114                                                            
CONECT  269  115                                                            
CONECT  270  116                                                            
MASTER        0    0    0    0    0    0    0    0  270    0  550    0
END

RDKit          3D

270275  0  0  0  0  0  0  0  0999 V2000
   -1.6229    3.3216    3.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8482    4.2579    3.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4552    5.3317    3.8949 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0301    5.5174    3.9985 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4555    5.4088    5.3133 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1997    4.3124    5.6183 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6192    4.4268    5.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5370    4.9991    4.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9494    4.7991    5.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0206    5.1491    4.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7959    4.4439    2.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4661    3.0150    3.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2595    2.3627    1.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5447    1.0525    1.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725    0.2944    0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4005   -0.8364    0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2137   -1.7827   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0406   -2.6443    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7368   -3.7795   -0.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3910   -4.3315   -0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9530   -5.5811   -0.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4920   -5.9793   -0.6354 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7196   -6.0861    0.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7930   -5.1155    1.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7173   -4.7247    2.4208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8694   -4.6691    0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6494   -3.3417   -0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4975   -3.0983   -1.5080 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4370   -4.1753   -2.3290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1962   -4.1487   -3.4884 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7324   -3.3775   -4.5076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4484   -3.9752   -5.7068 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2976   -2.8468   -6.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9868   -3.3387   -8.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8164   -2.1902   -9.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0444   -1.3183   -9.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6687   -0.2250  -10.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6077    0.8223  -10.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0000    1.9591   -9.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4296    1.7352   -8.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2965    1.4636   -7.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8698    1.1119   -5.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7826    0.7431   -5.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7838    1.8726   -4.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7247    1.4405   -3.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6811    2.2946   -3.3242 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8711    3.3802   -2.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7048    4.5606   -2.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1668    4.3786   -2.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9306    5.6805   -2.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4120    5.3986   -2.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2078    6.6263   -2.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6990    6.5185   -2.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6761    7.7071   -2.9277 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2885    1.4078   -2.7404 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4538    1.3443   -3.4922 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4535    1.9214   -2.7751 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7423    1.6417   -3.0591 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5371    2.9424   -3.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4416    3.5434   -1.8617 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8807    1.0300   -4.4300 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3038    1.8558   -5.3931 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1135   -0.2779   -4.4174 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1646   -0.9036   -5.6435 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6978   -0.0781   -3.8922 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4272   -1.0021   -2.8964 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5133   -1.9309   -3.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4106   -4.9733   -6.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8000   -6.2866   -6.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8628   -6.5470   -7.8733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2215   -7.1646   -5.7604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1594   -7.1154   -4.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0680   -8.4188   -4.0529 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1652   -8.1739   -3.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6881   -7.5433   -1.9230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5849   -7.3086   -1.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5413   -8.5967   -1.2586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0766   -8.1809   -0.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6340   -9.0125   -2.1766 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0859  -10.3256   -1.8612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4174   -8.8398   -3.6259 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7064  -10.0831   -4.2389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6410   -3.7240   -3.2365 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8936   -2.4658   -3.8064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9411   -3.5720   -1.7539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1479   -2.8753   -1.6815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8977   -2.6568   -1.1401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1080   -2.5127    0.2099 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4157    3.4026    6.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749    2.1868    6.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780    1.2340    7.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₈₅H₁₅₄O₃₁

Average Mass

1672.1360 Da

Monoisotopic Mass

1671.04741 Da

IUPAC Name

(1S,3R,8R,9S,10R,11S,12S,14R,19R,20R,21R,22R)-14-[(16S,22R)-16-{[(1R,2R,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methoxycyclohexyl]oxy}-22-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy}tricosyl]-3-[(14S)-14-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy}-20-oxohenicosyl]-9,10,11,20,21,22-hexahydroxy-2,6,13,23,24-pentaoxatricyclo[17.3.1.1^{8,12}]tetracosane-5,16-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1C(CC(CO)C(O)C1O)OC(CCCCCCCCCCCCCCCC1CC(=O)CCC2OC(OC(CCCCCCCCCCCCCC(CCCCCC(C)=O)OC3OC(CO)C(O)C(O)C3OC)CC(=O)OCC3OC(O1)C(O)C(O)C3O)C(O)C(O)C2O)CCCCCC(C)OC1OC(CO)C(O)C(O)C1OC

InChI Identifier

InChI=1S/C85H154O31/c1-53(89)36-28-26-34-41-58(110-85-81(106-5)76(101)70(95)64(51-88)115-85)40-31-23-19-15-12-9-13-17-21-25-33-43-60-48-66(91)107-52-65-71(96)73(98)78(103)83(116-65)111-59(47-56(90)44-45-61-68(93)72(97)77(102)82(112-60)113-61)42-32-24-20-16-11-8-6-7-10-14-18-22-30-38-57(109-62-46-55(49-86)67(92)74(99)79(62)104-3)39-35-27-29-37-54(2)108-84-80(105-4)75(100)69(94)63(50-87)114-84/h54-55,57-65,67-88,92-103H,6-52H2,1-5H3

InChI Key

XUJSRKHGPVKGBQ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, 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
Allokutzneria albata	LOTUS Database	35616633
Kibdelosporangium	NPAtlas	1429233

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Macrolide
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Cyclohexanol
Cyclitol or derivatives
Monosaccharide
Oxane
Cyclic alcohol
Carboxylic acid ester
Cyclic ketone
Ketone
Lactone
Secondary alcohol
Organoheterocyclic compound
Ether
Dialkyl ether
Oxacycle
Acetal
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Polyol
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Primary alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	7.33	ChemAxon
pKa (Strongest Acidic)	11.84	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	30	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	474.65 Å²	ChemAxon
Rotatable Bond Count	54	ChemAxon
Refractivity	422.44 m³·mol⁻¹	ChemAxon
Polarizability	185.2 Å³	ChemAxon
Number of Rings	6	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

NPA018169

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444380

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588156

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Cycloviracin-B2 (NP0004863)

MOL for NP0004863 (Cycloviracin-B2)

3D MOL for NP0004863 (Cycloviracin-B2)

3D SDF for NP0004863 (Cycloviracin-B2)

3D-SDF for NP0004863 (Cycloviracin-B2)

PDB for NP0004863 (Cycloviracin-B2)

3D PDB for NP0004863 (Cycloviracin-B2)

SMILES for NP0004863 (Cycloviracin-B2)

INCHI for NP0004863 (Cycloviracin-B2)

Structure for NP0004863 (Cycloviracin-B2)

3D Structure for NP0004863 (Cycloviracin-B2)