NP-MRD: Showing NP-Card for 24-Demethyl-bafilomycin C1 (NP0004643)

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Record Information

Version

1.0

Created at

2020-12-09 02:04:37 UTC

Updated at

2021-07-15 16:49:45 UTC

NP-MRD ID

NP0004643

Secondary Accession Numbers

None

Natural Product Identification

Common Name

24-Demethyl-bafilomycin C1

Provided By

NPAtlas

Description

(2E)-4-{[(2R,4R,5R,6R)-6-ethyl-2-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(3S,4Z,6Z,9S,10S,11R,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyloxan-4-yl]oxy}-4-oxobut-2-enoic acid belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. 24-Demethyl-bafilomycin C1 is found in Streptomyces sp. and Streptomyces sp. CS. It was first documented in 2003 (PMID: 12817815). Based on a literature review very few articles have been published on (2E)-4-{[(2R,4R,5R,6R)-6-ethyl-2-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(3S,4Z,6Z,9S,10S,11R,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyloxan-4-yl]oxy}-4-oxobut-2-enoic acid (PMID: 34376010) (PMID: 34374012) (PMID: 34373864) (PMID: 34370410).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117543D          

108109  0  0  0  0            999 V2000
    7.0450   -3.8204   -0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6749   -2.8995   -1.9470 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6597   -1.8508   -1.5514 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5280   -2.4673   -1.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4845   -1.6363   -0.7379 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0142   -1.0613   -1.8622 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5356   -2.5231   -0.0234 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2202   -3.1742    1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523   -2.0770    0.3028 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7282   -3.2594    1.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1459   -2.2296   -0.7856 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3066   -1.5683   -2.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2914   -2.1830   -0.2785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0944   -2.3611   -1.4223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5290   -2.3946   -1.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0142   -3.1822   -2.2879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3221   -1.5652   -0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1143   -2.1381    0.3972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8325   -3.2953    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4243   -0.2161   -0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9503    0.7162   -1.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6183    0.9000   -2.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7243    1.8354   -1.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0248    2.2612   -1.4913 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0191    1.1554   -1.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1088    2.6594   -0.0356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0891    2.0310    0.6893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7414    2.7577    0.6629 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3787    4.2248    0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7563    2.0796    1.9561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6957    1.6014    2.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0739    1.4232    4.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4540    1.2509    2.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6784    1.2057    1.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3172    0.1896    0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6510   -1.2035    0.7559 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9387   -1.5785    1.9317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7183   -2.1006    2.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9698   -0.4949    0.1437 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1265    0.2302   -0.5098 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5315    1.3545    0.1907 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4760    2.6170   -0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0408    2.7105   -1.5692 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8947    3.8205    0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8234    5.0020   -0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2257    6.2368    0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1183    7.3090   -0.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7140    6.2671    1.6810 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2207   -0.8318   -0.6140 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5036   -0.2650   -1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0353   -3.3116    0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070   -4.6646   -0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0386   -4.2703   -1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5605   -2.3562   -2.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2562   -3.4725   -2.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4206   -1.2970   -2.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8533   -0.0984   -1.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484   -3.4520   -0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1627   -2.5738    2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3215   -3.2977    0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607   -4.1938    1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826   -1.2063    0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2415   -3.1649    1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424   -3.3455   -1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9823   -2.1296   -2.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6966   -1.7814   -2.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5258   -0.5169   -2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3934   -3.1608    0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1461   -4.1136   -0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3656   -3.6560    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5109   -3.0990   -0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9172    0.0285    0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8504    0.1860   -2.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8284    0.9612   -3.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1746    1.8835   -1.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1807    2.4760   -2.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4601    3.0942   -2.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0043    1.5034   -1.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7739    0.2329   -1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1643    0.9564   -2.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4531    3.7088   -0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0366    1.0571    0.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9137    2.5053   -0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9487    4.6005    1.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7694    4.8389    0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3097    4.3782    1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6039    1.3058    2.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2753    2.8852    2.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1352    1.5668    4.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5249    2.2520    4.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7079    0.4553    4.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9389    1.0295    3.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887    2.1287    0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6907    0.4315   -0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6866   -1.4211    1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5085   -1.4688    3.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1711   -3.0998    2.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0679   -2.3721    3.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2711   -0.8231    1.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549    0.2430    0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7737    0.4642   -1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2681    3.7725    1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4396    5.0043   -1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5887    6.7128    1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3991   -1.3185    0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8345    0.6064   -0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2883   -1.0395   -1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4600   -0.0266   -2.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
  5 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
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 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 40 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49  3  1  0  0  0  0
 36 13  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  2 54  1  0  0  0  0
  2 55  1  0  0  0  0
  3 56  1  6  0  0  0
  6 57  1  0  0  0  0
  7 58  1  6  0  0  0
  8 59  1  0  0  0  0
  8 60  1  0  0  0  0
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  9 62  1  1  0  0  0
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 39100  1  0  0  0  0
 40101  1  6  0  0  0
 44102  1  0  0  0  0
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 48104  1  0  0  0  0
 49105  1  1  0  0  0
 50106  1  0  0  0  0
 50107  1  0  0  0  0
 50108  1  0  0  0  0
M  END

     RDKit          3D

108109  0  0  0  0  0  0  0  0999 V2000
    7.0450   -3.8204   -0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6749   -2.8995   -1.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6597   -1.8508   -1.5514 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5280   -2.4673   -1.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4845   -1.6363   -0.7379 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0142   -1.0613   -1.8622 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5356   -2.5231   -0.0234 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2202   -3.1742    1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523   -2.0770    0.3028 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7282   -3.2594    1.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1459   -2.2296   -0.7856 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3066   -1.5683   -2.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2914   -2.1830   -0.2785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0944   -2.3611   -1.4223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5290   -2.3946   -1.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0142   -3.1822   -2.2879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3221   -1.5652   -0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1143   -2.1381    0.3972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8325   -3.2953    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4243   -0.2161   -0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9503    0.7162   -1.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6183    0.9000   -2.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7243    1.8354   -1.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0248    2.2612   -1.4913 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0191    1.1554   -1.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1088    2.6594   -0.0356 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117543D          

108109  0  0  0  0            999 V2000
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   -2.1711   -3.0998    2.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0679   -2.3721    3.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2711   -0.8231    1.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549    0.2430    0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7737    0.4642   -1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2681    3.7725    1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4396    5.0043   -1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5887    6.7128    1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3991   -1.3185    0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8345    0.6064   -0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2883   -1.0395   -1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4600   -0.0266   -2.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
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 36 13  1  0  0  0  0
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  2 54  1  0  0  0  0
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  3 56  1  6  0  0  0
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 50108  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004643

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(\[H])=C(/[H])C(=O)O[C@]1([H])C([H])([H])[C@@](O[H])(O[C@]([H])(C([H])([H])C([H])([H])[H])[C@@]1([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@]1([H])OC(=O)\C(OC([H])([H])[H])=C(\[H])/C(=C([H])\[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])\C(=C(\[H])/C(/[H])=C([H])\[C@]1([H])OC([H])([H])[H])C([H])([H])[H])/C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H58O12/c1-11-28-25(6)31(48-33(41)16-15-32(39)40)20-38(45,50-28)27(8)35(43)26(7)36-29(46-9)14-12-13-21(2)17-23(4)34(42)24(5)18-22(3)19-30(47-10)37(44)49-36/h12-16,18-19,23-29,31,34-36,42-43,45H,11,17,20H2,1-10H3,(H,39,40)/b14-12-,16-15+,21-13-,22-18-,30-19+/t23-,24+,25+,26-,27-,28+,29-,31+,34-,35+,36-,38+/m0/s1

> <INCHI_KEY>
SSTUPTYVHMCPHP-CVUFMQPBSA-N

> <FORMULA>
C38H58O12

> <MOLECULAR_WEIGHT>
706.87

> <EXACT_MASS>
706.392827308

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
77.01224752809902

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-4-{[(2R,4R,5R,6R)-6-ethyl-2-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(2S,3S,4Z,6Z,9S,10S,11R,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyloxan-4-yl]oxy}-4-oxobut-2-enoic acid

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
5.573440223333332

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.688522513360226

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.299131829144167

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7344480908736631

> <JCHEM_POLAR_SURFACE_AREA>
178.28

> <JCHEM_REFRACTIVITY>
191.17140000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-4-{[(2R,4R,5R,6R)-6-ethyl-2-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(2S,3S,4Z,6Z,9S,10S,11R,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyloxan-4-yl]oxy}-4-oxobut-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

108109  0  0  0  0  0  0  0  0999 V2000
    7.0450   -3.8204   -0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6749   -2.8995   -1.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6597   -1.8508   -1.5514 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5280   -2.4673   -1.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4845   -1.6363   -0.7379 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0142   -1.0613   -1.8622 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5356   -2.5231   -0.0234 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2202   -3.1742    1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523   -2.0770    0.3028 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7282   -3.2594    1.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1459   -2.2296   -0.7856 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3066   -1.5683   -2.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2914   -2.1830   -0.2785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0944   -2.3611   -1.4223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5290   -2.3946   -1.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0142   -3.1822   -2.2879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3221   -1.5652   -0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1143   -2.1381    0.3972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8325   -3.2953    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4243   -0.2161   -0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9503    0.7162   -1.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6183    0.9000   -2.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7243    1.8354   -1.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0248    2.2612   -1.4913 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0191    1.1554   -1.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1088    2.6594   -0.0356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0891    2.0310    0.6893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7414    2.7577    0.6629 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3787    4.2248    0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7563    2.0796    1.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6957    1.6014    2.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0739    1.4232    4.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4540    1.2509    2.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6784    1.2057    1.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3172    0.1896    0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6510   -1.2035    0.7559 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9387   -1.5785    1.9317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7183   -2.1006    2.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9698   -0.4949    0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1265    0.2302   -0.5098 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5315    1.3545    0.1907 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4760    2.6170   -0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0408    2.7105   -1.5692 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8947    3.8205    0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8234    5.0020   -0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2257    6.2368    0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1183    7.3090   -0.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7140    6.2671    1.6810 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2207   -0.8318   -0.6140 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5036   -0.2650   -1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0353   -3.3116    0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070   -4.6646   -0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0386   -4.2703   -1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5605   -2.3562   -2.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2562   -3.4725   -2.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4206   -1.2970   -2.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8533   -0.0984   -1.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484   -3.4520   -0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1627   -2.5738    2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3215   -3.2977    0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607   -4.1938    1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826   -1.2063    0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2415   -3.1649    1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424   -3.3455   -1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9823   -2.1296   -2.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6966   -1.7814   -2.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5258   -0.5169   -2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3934   -3.1608    0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1461   -4.1136   -0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3656   -3.6560    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5109   -3.0990   -0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9172    0.0285    0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8504    0.1860   -2.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8284    0.9612   -3.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1746    1.8835   -1.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1807    2.4760   -2.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4601    3.0942   -2.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0043    1.5034   -1.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7739    0.2329   -1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1643    0.9564   -2.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4531    3.7088   -0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0366    1.0571    0.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9137    2.5053   -0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9487    4.6005    1.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7694    4.8389    0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3097    4.3782    1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6039    1.3058    2.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2753    2.8852    2.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1352    1.5668    4.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5249    2.2520    4.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7079    0.4553    4.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9389    1.0295    3.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887    2.1287    0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6907    0.4315   -0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6866   -1.4211    1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5085   -1.4688    3.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1711   -3.0998    2.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0679   -2.3721    3.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2711   -0.8231    1.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549    0.2430    0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7737    0.4642   -1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2681    3.7725    1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4396    5.0043   -1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5887    6.7128    1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3991   -1.3185    0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8345    0.6064   -0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2883   -1.0395   -1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4600   -0.0266   -2.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  5 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 40 49  1  0
 49 50  1  0
 49  3  1  0
 36 13  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  6
  6 57  1  0
  7 58  1  6
  8 59  1  0
  8 60  1  0
  8 61  1  0
  9 62  1  1
 10 63  1  0
 11 64  1  6
 12 65  1  0
 12 66  1  0
 12 67  1  0
 13 68  1  1
 19 69  1  0
 19 70  1  0
 19 71  1  0
 20 72  1  0
 22 73  1  0
 22 74  1  0
 22 75  1  0
 23 76  1  0
 24 77  1  6
 25 78  1  0
 25 79  1  0
 25 80  1  0
 26 81  1  6
 27 82  1  0
 28 83  1  6
 29 84  1  0
 29 85  1  0
 29 86  1  0
 30 87  1  0
 30 88  1  0
 32 89  1  0
 32 90  1  0
 32 91  1  0
 33 92  1  0
 34 93  1  0
 35 94  1  0
 36 95  1  1
 38 96  1  0
 38 97  1  0
 38 98  1  0
 39 99  1  0
 39100  1  0
 40101  1  6
 44102  1  0
 45103  1  0
 48104  1  0
 49105  1  1
 50106  1  0
 50107  1  0
 50108  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       7.045  -3.820  -0.828  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.675  -2.900  -1.947  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.660  -1.851  -1.551  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.528  -2.467  -1.135  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.485  -1.636  -0.738  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.014  -1.061  -1.862  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.536  -2.523  -0.023  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.220  -3.174   1.194  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.152  -2.077   0.303  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.728  -3.259   1.139  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.146  -2.230  -0.786  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.307  -1.568  -2.088  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.291  -2.183  -0.279  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.094  -2.361  -1.422  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.529  -2.395  -1.489  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.014  -3.182  -2.288  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.322  -1.565  -0.669  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.114  -2.138   0.397  0.00  0.00           O+0
HETATM   19  C   UNK     0      -5.832  -3.295   0.045  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.424  -0.216  -0.814  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.950   0.716  -1.643  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.618   0.900  -2.312  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.724   1.835  -1.933  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.025   2.261  -1.491  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.019   1.155  -1.719  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.109   2.659  -0.036  0.00  0.00           C+0
HETATM   27  O   UNK     0      -7.089   2.031   0.689  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.741   2.758   0.663  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.379   4.225   0.959  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.756   2.080   1.956  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.696   1.601   2.756  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.074   1.423   4.257  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.454   1.251   2.516  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.678   1.206   1.352  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.317   0.190   0.581  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.651  -1.204   0.756  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.939  -1.579   1.932  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.718  -2.101   2.919  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.970  -0.495   0.144  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.127   0.230  -0.510  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.532   1.355   0.191  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.476   2.617  -0.381  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.041   2.711  -1.569  0.00  0.00           O+0
HETATM   44  C   UNK     0       5.895   3.821   0.328  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.823   5.002  -0.254  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.226   6.237   0.401  0.00  0.00           C+0
HETATM   47  O   UNK     0       6.118   7.309  -0.237  0.00  0.00           O+0
HETATM   48  O   UNK     0       6.714   6.267   1.681  0.00  0.00           O+0
HETATM   49  C   UNK     0       6.221  -0.832  -0.614  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.504  -0.265  -1.132  0.00  0.00           C+0
HETATM   51  H   UNK     0       7.035  -3.312   0.158  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.307  -4.665  -0.811  0.00  0.00           H+0
HETATM   53  H   UNK     0       8.039  -4.270  -1.074  0.00  0.00           H+0
HETATM   54  H   UNK     0       7.561  -2.356  -2.381  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.256  -3.473  -2.816  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.421  -1.297  -2.508  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.853  -0.098  -1.851  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.448  -3.452  -0.720  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.163  -2.574   2.096  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.322  -3.298   0.969  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.861  -4.194   1.383  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.083  -1.206   0.935  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.242  -3.165   1.963  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.242  -3.345  -1.057  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.982  -2.130  -2.755  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.697  -1.781  -2.632  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.526  -0.517  -2.141  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.393  -3.161   0.253  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.146  -4.114  -0.293  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.366  -3.656   0.940  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.511  -3.099  -0.819  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.917   0.029   0.229  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.850   0.186  -2.242  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.828   0.961  -3.434  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.175   1.884  -1.982  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.181   2.476  -2.677  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.460   3.094  -2.058  0.00  0.00           H+0
HETATM   78  H   UNK     0      -8.004   1.503  -1.310  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.774   0.233  -1.173  0.00  0.00           H+0
HETATM   80  H   UNK     0      -7.164   0.956  -2.811  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.453   3.709  -0.046  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.037   1.057   0.647  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.914   2.505  -0.028  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.949   4.601   1.841  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.769   4.839   0.097  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.310   4.378   1.052  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.604   1.306   2.057  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.275   2.885   2.610  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.135   1.567   4.408  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.525   2.252   4.748  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.708   0.455   4.590  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.939   1.030   3.504  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.189   2.129   0.939  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.691   0.432  -0.263  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.687  -1.421   1.077  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.509  -1.469   3.304  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.171  -3.100   2.637  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.068  -2.372   3.803  0.00  0.00           H+0
HETATM   99  H   UNK     0       4.271  -0.823   1.157  0.00  0.00           H+0
HETATM  100  H   UNK     0       3.155   0.243   0.276  0.00  0.00           H+0
HETATM  101  H   UNK     0       4.774   0.464  -1.550  0.00  0.00           H+0
HETATM  102  H   UNK     0       6.268   3.773   1.333  0.00  0.00           H+0
HETATM  103  H   UNK     0       5.440   5.004  -1.270  0.00  0.00           H+0
HETATM  104  H   UNK     0       7.589   6.713   1.933  0.00  0.00           H+0
HETATM  105  H   UNK     0       6.399  -1.319   0.364  0.00  0.00           H+0
HETATM  106  H   UNK     0       7.835   0.606  -0.522  0.00  0.00           H+0
HETATM  107  H   UNK     0       8.288  -1.040  -1.008  0.00  0.00           H+0
HETATM  108  H   UNK     0       7.460  -0.027  -2.215  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    1    3   54   55                                             
CONECT    3    2    4   49   56                                             
CONECT    4    3    5                                                       
CONECT    5    4    6    7   39                                             
CONECT    6    5   57                                                       
CONECT    7    5    8    9   58                                             
CONECT    8    7   59   60   61                                             
CONECT    9    7   10   11   62                                             
CONECT   10    9   63                                                       
CONECT   11    9   12   13   64                                             
CONECT   12   11   65   66   67                                             
CONECT   13   11   14   36   68                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   69   70   71                                             
CONECT   20   17   21   72                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   73   74   75                                             
CONECT   23   21   24   76                                                  
CONECT   24   23   25   26   77                                             
CONECT   25   24   78   79   80                                             
CONECT   26   24   27   28   81                                             
CONECT   27   26   82                                                       
CONECT   28   26   29   30   83                                             
CONECT   29   28   84   85   86                                             
CONECT   30   28   31   87   88                                             
CONECT   31   30   32   33                                                  
CONECT   32   31   89   90   91                                             
CONECT   33   31   34   92                                                  
CONECT   34   33   35   93                                                  
CONECT   35   34   36   94                                                  
CONECT   36   35   37   13   95                                             
CONECT   37   36   38                                                       
CONECT   38   37   96   97   98                                             
CONECT   39    5   40   99  100                                             
CONECT   40   39   41   49  101                                             
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45  102                                                  
CONECT   45   44   46  103                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46  104                                                       
CONECT   49   40   50    3  105                                             
CONECT   50   49  106  107  108                                             
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    2                                                            
CONECT   55    2                                                            
CONECT   56    3                                                            
CONECT   57    6                                                            
CONECT   58    7                                                            
CONECT   59    8                                                            
CONECT   60    8                                                            
CONECT   61    8                                                            
CONECT   62    9                                                            
CONECT   63   10                                                            
CONECT   64   11                                                            
CONECT   65   12                                                            
CONECT   66   12                                                            
CONECT   67   12                                                            
CONECT   68   13                                                            
CONECT   69   19                                                            
CONECT   70   19                                                            
CONECT   71   19                                                            
CONECT   72   20                                                            
CONECT   73   22                                                            
CONECT   74   22                                                            
CONECT   75   22                                                            
CONECT   76   23                                                            
CONECT   77   24                                                            
CONECT   78   25                                                            
CONECT   79   25                                                            
CONECT   80   25                                                            
CONECT   81   26                                                            
CONECT   82   27                                                            
CONECT   83   28                                                            
CONECT   84   29                                                            
CONECT   85   29                                                            
CONECT   86   29                                                            
CONECT   87   30                                                            
CONECT   88   30                                                            
CONECT   89   32                                                            
CONECT   90   32                                                            
CONECT   91   32                                                            
CONECT   92   33                                                            
CONECT   93   34                                                            
CONECT   94   35                                                            
CONECT   95   36                                                            
CONECT   96   38                                                            
CONECT   97   38                                                            
CONECT   98   38                                                            
CONECT   99   39                                                            
CONECT  100   39                                                            
CONECT  101   40                                                            
CONECT  102   44                                                            
CONECT  103   45                                                            
CONECT  104   48                                                            
CONECT  105   49                                                            
CONECT  106   50                                                            
CONECT  107   50                                                            
CONECT  108   50                                                            
MASTER        0    0    0    0    0    0    0    0  108    0  218    0
END

RDKit          3D

108109  0  0  0  0  0  0  0  0999 V2000
    7.0450   -3.8204   -0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6749   -2.8995   -1.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6597   -1.8508   -1.5514 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5280   -2.4673   -1.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4845   -1.6363   -0.7379 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0142   -1.0613   -1.8622 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5356   -2.5231   -0.0234 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2202   -3.1742    1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523   -2.0770    0.3028 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7282   -3.2594    1.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1459   -2.2296   -0.7856 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3066   -1.5683   -2.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6510   -1.2035    0.7559 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2E)-4-{[(2R,4R,5R,6R)-6-ethyl-2-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(3S,4Z,6Z,9S,10S,11R,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyloxan-4-yl]oxy}-4-oxobut-2-enoate	Generator

Chemical Formula

C₃₈H₅₈O₁₂

Average Mass

706.8700 Da

Monoisotopic Mass

706.39283 Da

IUPAC Name

(2E)-4-{[(2R,4R,5R,6R)-6-ethyl-2-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(2S,3S,4Z,6Z,9S,10S,11R,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyloxan-4-yl]oxy}-4-oxobut-2-enoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H]1O[C@](O)(C[C@@H](OC(=O)\C=C\C(O)=O)[C@@H]1C)[C@@H](C)[C@H](O)[C@H](C)C1OC(=O)\C(OC)=C/C(/C)=C\[C@@H](C)[C@@H](O)[C@@H](C)C\C(C)=C/C=C\[C@@H]1OC

InChI Identifier

InChI=1S/C38H58O12/c1-11-28-25(6)31(48-33(41)16-15-32(39)40)20-38(45,50-28)27(8)35(43)26(7)36-29(46-9)14-12-13-21(2)17-23(4)34(42)24(5)18-22(3)19-30(47-10)37(44)49-36/h12-16,18-19,23-29,31,34-36,42-43,45H,11,17,20H2,1-10H3,(H,39,40)/b14-12-,16-15+,21-13-,22-18-,30-19+/t23-,24+,25+,26-,27-,28+,29-,31+,34-,35+,36?,38+/m0/s1

InChI Key

SSTUPTYVHMCPHP-CVUFMQPBSA-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
Streptomyces sp.	NPAtlas	12817815
Streptomyces sp. CS	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Lactone
Hemiacetal
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.04	ALOGPS
logP	5.57	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	3.3	ChemAxon
pKa (Strongest Basic)	-0.73	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	178.28 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	191.17 m³·mol⁻¹	ChemAxon
Polarizability	77.01 Å³	ChemAxon
Number of Rings	2	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

NPA018314

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78438465

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588197

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lu C, Shen Y: A new macrolide antibiotic with antitumor activity produced by Streptomyces sp. CS, a commensal microbe of Maytenus hookeri. J Antibiot (Tokyo). 2003 Apr;56(4):415-8. doi: 10.7164/antibiotics.56.415. [PubMed:12817815 ]
Jakob-Girbig J, Salewsky S, Meller D: Use of the Ophtec Artificial Iris Model C1 in Patients with Aniridia/Aphakia. Klin Monbl Augenheilkd. 2021 Jul;238(7):803-807. doi: 10.1055/a-1475-1049. Epub 2021 Aug 10. [PubMed:34376010 ]
Liu J, Ji Y, Zhu S, Guo T, Xu L, Dong J, Cheng P: C-dot doping for enhanced catalytic performance of TiO2/5A for toluene degradation in non-thermal plasma-catalyst system. Environ Sci Pollut Res Int. 2021 Aug 9. pii: 10.1007/s11356-021-15840-z. doi: 10.1007/s11356-021-15840-z. [PubMed:34374012 ]
Devonport J, Spencer J, Kostakis GE: Breaking the symmetry: C1-salans with (N-H) backbones. Dalton Trans. 2021 Aug 10. doi: 10.1039/d1dt01950c. [PubMed:34373864 ]
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Showing NP-Card for 24-Demethyl-bafilomycin C1 (NP0004643)

MOL for NP0004643 (24-Demethyl-bafilomycin C1)

3D MOL for NP0004643 (24-Demethyl-bafilomycin C1)

3D SDF for NP0004643 (24-Demethyl-bafilomycin C1)

3D-SDF for NP0004643 (24-Demethyl-bafilomycin C1)

PDB for NP0004643 (24-Demethyl-bafilomycin C1)

3D PDB for NP0004643 (24-Demethyl-bafilomycin C1)

SMILES for NP0004643 (24-Demethyl-bafilomycin C1)

INCHI for NP0004643 (24-Demethyl-bafilomycin C1)

Structure for NP0004643 (24-Demethyl-bafilomycin C1)

3D Structure for NP0004643 (24-Demethyl-bafilomycin C1)