NP-MRD: Showing NP-Card for Epothilone I3 (NP0003763)

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Record Information

Version

2.0

Created at

2020-12-09 00:55:34 UTC

Updated at

2021-07-15 16:47:19 UTC

NP-MRD ID

NP0003763

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Epothilone I3

Provided By

NPAtlas

Description

Epothilone I3 is found in Sorangium cellulosum. Based on a literature review very few articles have been published on (4S,7R,8S,9S,15Z,18S)-4,8-dihydroxy-5,5,7,9,11,15-hexamethyl-18-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117483D          

 84 85  0  0  0  0            999 V2000
    1.9918   -4.7531    0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5359   -3.5195   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692   -2.8153   -1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9653   -1.5859   -1.7008 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7766   -0.3962   -0.7479 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0901    0.2097   -0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9016    0.7781   -1.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6008    0.2639    0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9450    0.8804    0.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1658    1.6173    2.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7967    2.0905    1.8500 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1020    1.3372    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3770    1.3272   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9472    0.7655    0.0800 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7916    0.4692   -1.2293 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8362    1.7447   -1.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7471    2.1389   -2.8817 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0040    2.8449   -0.6699 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0328    2.7571    0.4771 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0875    1.4821    1.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3414    3.2401    0.1738 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6936    3.2092   -1.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4791    4.7146    0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051    2.5146    0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3984    2.5835    2.1331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4847    1.7056    0.2536 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8134    2.2315    0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2594    0.2820    0.6991 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4255    0.3158    2.1054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1097   -0.7371    0.0521 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2180   -0.2051   -0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3150   -1.7130   -0.7592 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1057   -3.0565   -0.1019 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8141   -2.9480    1.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362   -3.8273   -0.9181 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8591   -4.2262   -0.2659 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1367   -3.0771   -0.1368 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0968   -4.8760    0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7501   -4.6767    1.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5041   -5.6739   -0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4121   -3.1542   -1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7625   -1.2467   -2.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0604   -1.6941   -2.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4112   -0.8329    0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7229    0.0743   -1.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3045    0.9458   -2.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3365    1.7759   -1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -0.1352    1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4442    1.8255    2.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8926    0.3532   -0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9695    2.1800   -0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0672    1.3376   -1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    3.8469   -1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0311    2.6965   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4496    3.4386    1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622    1.4588    1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7417    2.2110   -1.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0770    3.9357   -1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7372    3.6407   -1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7831    5.2930   -0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1949    4.8359    1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4877    5.0828    0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5259    1.8421   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6792    3.2055    1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5494    2.4085   -0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1669    1.5077    1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857    0.0554    0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2398   -0.1889    2.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6218   -1.3245    0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9284    0.5519   -1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5837   -1.0860   -1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0875    0.0650   -0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3222   -1.2710   -0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7776   -1.9117   -1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1120   -3.5696   -0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3333   -3.8303    1.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7898   -2.8553    1.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1798   -2.0688    1.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8442   -3.2777   -1.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5971   -4.7782   -1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9578   -4.8089    0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -4.9380   -0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1678   -2.2916   -0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0442   -2.7213    0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  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
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37  2  1  0  0  0  0
 14  9  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  3 41  1  0  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  5 44  1  1  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
  8 48  1  0  0  0  0
 10 49  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 18 53  1  0  0  0  0
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 19 55  1  1  0  0  0
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 22 57  1  0  0  0  0
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 37 83  1  0  0  0  0
 37 84  1  0  0  0  0
M  END

     RDKit          3D

 84 85  0  0  0  0  0  0  0  0999 V2000
    1.9918   -4.7531    0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5359   -3.5195   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692   -2.8153   -1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9653   -1.5859   -1.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7766   -0.3962   -0.7479 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0901    0.2097   -0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9016    0.7781   -1.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6008    0.2639    0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9450    0.8804    0.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1658    1.6173    2.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7967    2.0905    1.8500 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1020    1.3372    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3770    1.3272   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9472    0.7655    0.0800 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7916    0.4692   -1.2293 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8362    1.7447   -1.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7471    2.1389   -2.8817 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0040    2.8449   -0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328    2.7571    0.4771 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0875    1.4821    1.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3414    3.2401    0.1738 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.4791    4.7146    0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051    2.5146    0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3984    2.5835    2.1331 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8134    2.2315    0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2594    0.2820    0.6991 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4255    0.3158    2.1054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1097   -0.7371    0.0521 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2180   -0.2051   -0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3150   -1.7130   -0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057   -3.0565   -0.1019 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8141   -2.9480    1.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362   -3.8273   -0.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8591   -4.2262   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3045    0.9458   -2.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3365    1.7759   -1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -0.1352    1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8926    0.3532   -0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3622    1.4588    1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7417    2.2110   -1.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0770    3.9357   -1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7372    3.6407   -1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7831    5.2930   -0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1949    4.8359    1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4877    5.0828    0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5259    1.8421   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6792    3.2055    1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5494    2.4085   -0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1669    1.5077    1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857    0.0554    0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2398   -0.1889    2.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6218   -1.3245    0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9284    0.5519   -1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5837   -1.0860   -1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0875    0.0650   -0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3222   -1.2710   -0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7776   -1.9117   -1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1120   -3.5696   -0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3333   -3.8303    1.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7898   -2.8553    1.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1798   -2.0688    1.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8442   -3.2777   -1.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5971   -4.7782   -1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9578   -4.8089    0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -4.9380   -0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1678   -2.2916   -0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0442   -2.7213    0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  5 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  6
 21 23  1  0
 21 24  1  0
 24 25  2  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
 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37  2  1  0
 14  9  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  1
  7 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
 10 49  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  1
 20 56  1  0
 22 57  1  0
 22 58  1  0
 22 59  1  0
 23 60  1  0
 23 61  1  0
 23 62  1  0
 26 63  1  6
 27 64  1  0
 27 65  1  0
 27 66  1  0
 28 67  1  1
 29 68  1  0
 30 69  1  1
 31 70  1  0
 31 71  1  0
 31 72  1  0
 32 73  1  0
 32 74  1  0
 33 75  1  1
 34 76  1  0
 34 77  1  0
 34 78  1  0
 35 79  1  0
 35 80  1  0
 36 81  1  0
 36 82  1  0
 37 83  1  0
 37 84  1  0
M  END


  Mrv1652307012117483D          

 84 85  0  0  0  0            999 V2000
    1.9918   -4.7531    0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5359   -3.5195   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692   -2.8153   -1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9653   -1.5859   -1.7008 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7766   -0.3962   -0.7479 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0901    0.2097   -0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9016    0.7781   -1.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6008    0.2639    0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9450    0.8804    0.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1658    1.6173    2.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7967    2.0905    1.8500 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1020    1.3372    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3770    1.3272   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9472    0.7655    0.0800 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7916    0.4692   -1.2293 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8362    1.7447   -1.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7471    2.1389   -2.8817 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0040    2.8449   -0.6699 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0328    2.7571    0.4771 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0875    1.4821    1.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3414    3.2401    0.1738 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6936    3.2092   -1.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4791    4.7146    0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051    2.5146    0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3984    2.5835    2.1331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4847    1.7056    0.2536 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8134    2.2315    0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2594    0.2820    0.6991 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4255    0.3158    2.1054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1097   -0.7371    0.0521 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2180   -0.2051   -0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3150   -1.7130   -0.7592 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1057   -3.0565   -0.1019 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8141   -2.9480    1.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362   -3.8273   -0.9181 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8591   -4.2262   -0.2659 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1367   -3.0771   -0.1368 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0968   -4.8760    0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7501   -4.6767    1.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5041   -5.6739   -0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4121   -3.1542   -1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7625   -1.2467   -2.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0604   -1.6941   -2.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4112   -0.8329    0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7229    0.0743   -1.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3045    0.9458   -2.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3365    1.7759   -1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -0.1352    1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4442    1.8255    2.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8926    0.3532   -0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9695    2.1800   -0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0672    1.3376   -1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    3.8469   -1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0311    2.6965   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4496    3.4386    1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622    1.4588    1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7417    2.2110   -1.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0770    3.9357   -1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7372    3.6407   -1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7831    5.2930   -0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1949    4.8359    1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4877    5.0828    0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5259    1.8421   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6792    3.2055    1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5494    2.4085   -0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1669    1.5077    1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857    0.0554    0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2398   -0.1889    2.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6218   -1.3245    0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9284    0.5519   -1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5837   -1.0860   -1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0875    0.0650   -0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3222   -1.2710   -0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7776   -1.9117   -1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1120   -3.5696   -0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3333   -3.8303    1.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7898   -2.8553    1.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1798   -2.0688    1.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8442   -3.2777   -1.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5971   -4.7782   -1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9578   -4.8089    0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -4.9380   -0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1678   -2.2916   -0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0442   -2.7213    0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  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
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37  2  1  0  0  0  0
 14  9  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  3 41  1  0  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  5 44  1  1  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
  8 48  1  0  0  0  0
 10 49  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 55  1  1  0  0  0
 20 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 26 63  1  6  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 28 67  1  1  0  0  0
 29 68  1  0  0  0  0
 30 69  1  1  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 33 75  1  1  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
 35 79  1  0  0  0  0
 35 80  1  0  0  0  0
 36 81  1  0  0  0  0
 36 82  1  0  0  0  0
 37 83  1  0  0  0  0
 37 84  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003763

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])[C@]([H])(C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C(=O)O[C@]([H])(C(=C(/[H])C2=C([H])SC(=N2)C([H])([H])[H])\C([H])([H])[H])C([H])([H])\C([H])=C(C([H])([H])[H])/C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]1([H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H47NO5S/c1-18-10-9-11-19(2)14-21(4)28(34)22(5)29(35)30(7,8)26(32)16-27(33)36-25(13-12-18)20(3)15-24-17-37-23(6)31-24/h12,15,17,19,21-22,25-26,28,32,34H,9-11,13-14,16H2,1-8H3/b18-12-,20-15+/t19-,21+,22-,25+,26+,28+/m1/s1

> <INCHI_KEY>
SHWUXGHQECDXLJ-MUMHOSTJSA-N

> <FORMULA>
C30H47NO5S

> <MOLECULAR_WEIGHT>
533.77

> <EXACT_MASS>
533.317494791

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
60.48998981458787

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,7R,8S,9S,11R,15Z,18S)-4,8-dihydroxy-5,5,7,9,11,15-hexamethyl-18-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione

> <ALOGPS_LOGP>
5.40

> <JCHEM_LOGP>
6.272465698999998

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.727268430122315

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.086741223017459

> <JCHEM_PKA_STRONGEST_BASIC>
2.726300031922131

> <JCHEM_POLAR_SURFACE_AREA>
96.72000000000001

> <JCHEM_REFRACTIVITY>
149.7937

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,7R,8S,9S,11R,15Z,18S)-4,8-dihydroxy-5,5,7,9,11,15-hexamethyl-18-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 84 85  0  0  0  0  0  0  0  0999 V2000
    1.9918   -4.7531    0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5359   -3.5195   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692   -2.8153   -1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9653   -1.5859   -1.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7766   -0.3962   -0.7479 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0901    0.2097   -0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9016    0.7781   -1.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6008    0.2639    0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9450    0.8804    0.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1658    1.6173    2.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7967    2.0905    1.8500 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1020    1.3372    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3770    1.3272   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9472    0.7655    0.0800 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7471    2.1389   -2.8817 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0040    2.8449   -0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328    2.7571    0.4771 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0875    1.4821    1.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3414    3.2401    0.1738 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6936    3.2092   -1.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4051    2.5146    0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3984    2.5835    2.1331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4847    1.7056    0.2536 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8134    2.2315    0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2594    0.2820    0.6991 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4255    0.3158    2.1054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1097   -0.7371    0.0521 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2180   -0.2051   -0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3150   -1.7130   -0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057   -3.0565   -0.1019 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8141   -2.9480    1.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362   -3.8273   -0.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8591   -4.2262   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1367   -3.0771   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0968   -4.8760    0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7501   -4.6767    1.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5041   -5.6739   -0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4121   -3.1542   -1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7625   -1.2467   -2.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0604   -1.6941   -2.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4112   -0.8329    0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7229    0.0743   -1.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3045    0.9458   -2.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3365    1.7759   -1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -0.1352    1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4442    1.8255    2.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8926    0.3532   -0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9695    2.1800   -0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0672    1.3376   -1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    3.8469   -1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0311    2.6965   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4496    3.4386    1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622    1.4588    1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7417    2.2110   -1.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0770    3.9357   -1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7372    3.6407   -1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7831    5.2930   -0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1949    4.8359    1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4877    5.0828    0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5259    1.8421   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6792    3.2055    1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5494    2.4085   -0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1669    1.5077    1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857    0.0554    0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2398   -0.1889    2.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6218   -1.3245    0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9284    0.5519   -1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5837   -1.0860   -1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0875    0.0650   -0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3222   -1.2710   -0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7776   -1.9117   -1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1120   -3.5696   -0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3333   -3.8303    1.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7898   -2.8553    1.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1798   -2.0688    1.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8442   -3.2777   -1.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5971   -4.7782   -1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9578   -4.8089    0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -4.9380   -0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1678   -2.2916   -0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0442   -2.7213    0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  5 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  6
 21 23  1  0
 21 24  1  0
 24 25  2  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
 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37  2  1  0
 14  9  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  1
  7 45  1  0
  7 46  1  0
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  8 48  1  0
 10 49  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
 18 53  1  0
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 19 55  1  1
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 22 57  1  0
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 23 60  1  0
 23 61  1  0
 23 62  1  0
 26 63  1  6
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 27 65  1  0
 27 66  1  0
 28 67  1  1
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 30 69  1  1
 31 70  1  0
 31 71  1  0
 31 72  1  0
 32 73  1  0
 32 74  1  0
 33 75  1  1
 34 76  1  0
 34 77  1  0
 34 78  1  0
 35 79  1  0
 35 80  1  0
 36 81  1  0
 36 82  1  0
 37 83  1  0
 37 84  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       1.992  -4.753   0.378  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.536  -3.519  -0.290  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.369  -2.815  -1.019  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.965  -1.586  -1.701  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.777  -0.396  -0.748  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.090   0.210  -0.545  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.902   0.778  -1.651  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.601   0.264   0.675  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.945   0.880   0.905  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.166   1.617   2.046  0.00  0.00           C+0
HETATM   11  S   UNK     0       6.797   2.091   1.850  0.00  0.00           S+0
HETATM   12  C   UNK     0       7.102   1.337   0.352  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.377   1.327  -0.461  0.00  0.00           C+0
HETATM   14  N   UNK     0       5.947   0.766   0.080  0.00  0.00           N+0
HETATM   15  O   UNK     0       0.792   0.469  -1.229  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.836   1.745  -1.663  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.747   2.139  -2.882  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.004   2.845  -0.670  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.033   2.757   0.477  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.088   1.482   1.021  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.341   3.240   0.174  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.694   3.209  -1.298  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.479   4.715   0.591  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.405   2.515   0.903  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.398   2.583   2.133  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.485   1.706   0.254  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.813   2.232   0.810  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.259   0.282   0.699  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.426   0.316   2.105  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.110  -0.737   0.052  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.218  -0.205  -0.812  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.315  -1.713  -0.759  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.106  -3.057  -0.102  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.814  -2.948   1.351  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.136  -3.827  -0.918  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.859  -4.226  -0.266  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.137  -3.077  -0.137  0.00  0.00           C+0
HETATM   38  H   UNK     0       3.097  -4.876   0.345  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.750  -4.677   1.478  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.504  -5.674  -0.004  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.412  -3.154  -1.126  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.763  -1.247  -2.427  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.060  -1.694  -2.351  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.411  -0.833   0.202  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.723   0.074  -1.973  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.305   0.946  -2.574  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.337   1.776  -1.353  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.060  -0.135   1.522  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.444   1.825   2.857  0.00  0.00           H+0
HETATM   50  H   UNK     0       8.893   0.353  -0.252  0.00  0.00           H+0
HETATM   51  H   UNK     0       8.970   2.180  -0.130  0.00  0.00           H+0
HETATM   52  H   UNK     0       8.067   1.338  -1.504  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.004   3.847  -1.102  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.031   2.696  -0.234  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.450   3.439   1.280  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.362   1.459   1.964  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.742   2.211  -1.727  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.077   3.936  -1.889  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.737   3.641  -1.362  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.783   5.293  -0.029  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.195   4.836   1.656  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.488   5.083   0.402  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.526   1.842  -0.821  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.679   3.205   1.321  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.549   2.409  -0.008  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.167   1.508   1.560  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.186   0.055   0.439  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.240  -0.189   2.310  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.622  -1.325   0.870  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.928   0.552  -1.534  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.584  -1.086  -1.420  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.088   0.065  -0.171  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.322  -1.271  -0.990  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.778  -1.912  -1.770  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.112  -3.570  -0.189  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.333  -3.830   1.782  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.790  -2.855   1.915  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.180  -2.069   1.543  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.844  -3.278  -1.863  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.597  -4.778  -1.323  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.958  -4.809   0.658  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.357  -4.938  -0.991  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.168  -2.292  -0.848  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.044  -2.721   0.932  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    1    3   37                                                  
CONECT    3    2    4   41                                                  
CONECT    4    3    5   42   43                                             
CONECT    5    4    6   15   44                                             
CONECT    6    5    7    8                                                  
CONECT    7    6   45   46   47                                             
CONECT    8    6    9   48                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11   49                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12   50   51   52                                             
CONECT   14   12    9                                                       
CONECT   15    5   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   53   54                                             
CONECT   19   18   20   21   55                                             
CONECT   20   19   56                                                       
CONECT   21   19   22   23   24                                             
CONECT   22   21   57   58   59                                             
CONECT   23   21   60   61   62                                             
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28   63                                             
CONECT   27   26   64   65   66                                             
CONECT   28   26   29   30   67                                             
CONECT   29   28   68                                                       
CONECT   30   28   31   32   69                                             
CONECT   31   30   70   71   72                                             
CONECT   32   30   33   73   74                                             
CONECT   33   32   34   35   75                                             
CONECT   34   33   76   77   78                                             
CONECT   35   33   36   79   80                                             
CONECT   36   35   37   81   82                                             
CONECT   37   36    2   83   84                                             
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    7                                                            
CONECT   46    7                                                            
CONECT   47    7                                                            
CONECT   48    8                                                            
CONECT   49   10                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   13                                                            
CONECT   53   18                                                            
CONECT   54   18                                                            
CONECT   55   19                                                            
CONECT   56   20                                                            
CONECT   57   22                                                            
CONECT   58   22                                                            
CONECT   59   22                                                            
CONECT   60   23                                                            
CONECT   61   23                                                            
CONECT   62   23                                                            
CONECT   63   26                                                            
CONECT   64   27                                                            
CONECT   65   27                                                            
CONECT   66   27                                                            
CONECT   67   28                                                            
CONECT   68   29                                                            
CONECT   69   30                                                            
CONECT   70   31                                                            
CONECT   71   31                                                            
CONECT   72   31                                                            
CONECT   73   32                                                            
CONECT   74   32                                                            
CONECT   75   33                                                            
CONECT   76   34                                                            
CONECT   77   34                                                            
CONECT   78   34                                                            
CONECT   79   35                                                            
CONECT   80   35                                                            
CONECT   81   36                                                            
CONECT   82   36                                                            
CONECT   83   37                                                            
CONECT   84   37                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  170    0
END

RDKit          3D

84 85  0  0  0  0  0  0  0  0999 V2000
    1.9918   -4.7531    0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5359   -3.5195   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692   -2.8153   -1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9653   -1.5859   -1.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7766   -0.3962   -0.7479 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0901    0.2097   -0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9016    0.7781   -1.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6008    0.2639    0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9450    0.8804    0.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1658    1.6173    2.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7967    2.0905    1.8500 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1020    1.3372    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3770    1.3272   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9472    0.7655    0.0800 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7916    0.4692   -1.2293 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8362    1.7447   -1.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7471    2.1389   -2.8817 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0040    2.8449   -0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328    2.7571    0.4771 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0875    1.4821    1.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3414    3.2401    0.1738 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6936    3.2092   -1.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4791    4.7146    0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051    2.5146    0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3984    2.5835    2.1331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4847    1.7056    0.2536 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.2594    0.2820    0.6991 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4255    0.3158    2.1054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1097   -0.7371    0.0521 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2180   -0.2051   -0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3150   -1.7130   -0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057   -3.0565   -0.1019 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8141   -2.9480    1.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362   -3.8273   -0.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8591   -4.2262   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1367   -3.0771   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4442    1.8255    2.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8926    0.3532   -0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9695    2.1800   -0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0672    1.3376   -1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    3.8469   -1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0311    2.6965   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4496    3.4386    1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622    1.4588    1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7417    2.2110   -1.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0770    3.9357   -1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7372    3.6407   -1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7831    5.2930   -0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1949    4.8359    1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4877    5.0828    0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5259    1.8421   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6792    3.2055    1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5494    2.4085   -0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1669    1.5077    1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857    0.0554    0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2398   -0.1889    2.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6218   -1.3245    0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9284    0.5519   -1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5837   -1.0860   -1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0875    0.0650   -0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3222   -1.2710   -0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7776   -1.9117   -1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1120   -3.5696   -0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3333   -3.8303    1.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7898   -2.8553    1.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1798   -2.0688    1.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8442   -3.2777   -1.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5971   -4.7782   -1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9578   -4.8089    0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -4.9380   -0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1678   -2.2916   -0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0442   -2.7213    0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
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  6  7  1  0
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  8  9  1  0
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 37 83  1  0
 37 84  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₀H₄₇NO₅S

Average Mass

533.7700 Da

Monoisotopic Mass

533.31749 Da

IUPAC Name

(4S,7R,8S,9S,11R,15Z,18S)-4,8-dihydroxy-5,5,7,9,11,15-hexamethyl-18-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione

Traditional Name

(4S,7R,8S,9S,11R,15Z,18S)-4,8-dihydroxy-5,5,7,9,11,15-hexamethyl-18-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione

CAS Registry Number

Not Available

SMILES

CC1CCC\C(C)=C/C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C1)C(\C)=C\C1=CSC(C)=N1

InChI Identifier

InChI=1S/C30H47NO5S/c1-18-10-9-11-19(2)14-21(4)28(34)22(5)29(35)30(7,8)26(32)16-27(33)36-25(13-12-18)20(3)15-24-17-37-23(6)31-24/h12,15,17,19,21-22,25-26,28,32,34H,9-11,13-14,16H2,1-8H3/b18-12-,20-15+/t19?,21-,22+,25-,26-,28-/m0/s1

InChI Key

SHWUXGHQECDXLJ-MUMHOSTJSA-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
Sorangium cellulosum	NPAtlas	11473410

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.4	ALOGPS
logP	6.27	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	14.09	ChemAxon
pKa (Strongest Basic)	2.73	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	96.72 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	149.79 m³·mol⁻¹	ChemAxon
Polarizability	60.49 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

NPA013134

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9905890

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11731174

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Epothilone I3 (NP0003763)

MOL for NP0003763 (Epothilone I3)

3D MOL for NP0003763 (Epothilone I3)

3D SDF for NP0003763 (Epothilone I3)

3D-SDF for NP0003763 (Epothilone I3)

PDB for NP0003763 (Epothilone I3)

3D PDB for NP0003763 (Epothilone I3)

SMILES for NP0003763 (Epothilone I3)

INCHI for NP0003763 (Epothilone I3)

Structure for NP0003763 (Epothilone I3)

3D Structure for NP0003763 (Epothilone I3)