NP-MRD: Showing NP-Card for Epothilone I2 (NP0003762)

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Record Information

Version

2.0

Created at

2020-12-09 00:55:15 UTC

Updated at

2021-07-15 16:47:18 UTC

NP-MRD ID

NP0003762

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Epothilone I2

Provided By

NPAtlas

Description

Epothilone I2 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-pentamethyl-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          

 81 82  0  0  0  0            999 V2000
    4.1046    2.0694    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8388    0.6692    0.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8254   -0.1177    0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2640    0.2524    0.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7090    1.4681    1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3858    1.3722    0.7607 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4091   -0.1870    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5771   -0.9651   -0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401   -0.5524    0.1460 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3991    0.2594    0.5914 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2386   -1.1720    1.0472 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5256   -2.0393   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8918   -3.1811   -0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8430   -3.6330    0.5990 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4971   -2.9949    0.3726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5613   -3.9810   -0.0608 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7498   -3.1669   -0.5987 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3788   -2.7762   -2.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9387   -2.0224    0.3342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2770   -1.3391    0.2622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9166   -1.3638   -1.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1180    0.0254    0.8644 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9939    0.1351    1.9726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2949    1.1749   -0.0720 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0618    2.2472    0.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179    1.6774   -0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4639    0.9139   -1.4370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3692    2.9512   -0.3257 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0072    4.1382   -1.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2566    3.2329    1.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9188    2.9069   -0.8151 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3349    4.1541   -0.6068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343    1.8029   -0.1516 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8920    1.2818   -1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9301    1.7065   -2.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998    0.3460   -0.6898 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9347    2.7582    0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858    2.3117   -0.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0414    2.1641   -0.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5959   -1.1435    1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1406    2.2899    1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4397   -1.1477   -1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6694   -1.9404    0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4784   -0.3812   -0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8686    0.9713    1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1558   -1.2492    1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8018   -1.4223    1.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2863   -1.7542   -0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359   -3.7897   -1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7544   -4.7471    0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412   -3.4452    1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251   -2.5930    1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3966   -2.2468   -0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217   -4.5618   -0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8589   -4.6814    0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6181   -3.8312   -0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2046   -2.9977   -2.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176   -3.3908   -2.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0238   -1.7275   -2.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8453   -2.4447    1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1568   -1.2377    0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9704   -1.9572    0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9036   -0.8686   -0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1677   -2.4473   -1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3125   -1.0371   -1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0989    0.1599    1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4077   -0.7395    2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9394    0.9257   -0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1421    1.9415    0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0080    3.2392    0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8101    2.2216    1.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3716    4.9056   -0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2725    4.7112   -1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8029    3.8326   -1.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3226    3.8372    1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0854    3.8711    1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1236    2.3066    1.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9812    2.7161   -1.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3853    4.0778    0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767    2.2523    0.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7862    0.9957    0.2417 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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
  9  4  1  0  0  0  0
 36 10  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  3 40  1  0  0  0  0
  5 41  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
 10 45  1  1  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 12 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 17 56  1  6  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 60  1  0  0  0  0
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 20 62  1  1  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 22 66  1  1  0  0  0
 23 67  1  0  0  0  0
 24 68  1  6  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 29 72  1  0  0  0  0
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 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 31 78  1  6  0  0  0
 32 79  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
M  END

     RDKit          3D

 81 82  0  0  0  0  0  0  0  0999 V2000
    4.1046    2.0694    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8388    0.6692    0.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8254   -0.1177    0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2640    0.2524    0.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7090    1.4681    1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3858    1.3722    0.7607 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4091   -0.1870    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5771   -0.9651   -0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401   -0.5524    0.1460 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3991    0.2594    0.5914 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2386   -1.1720    1.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256   -2.0393   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8918   -3.1811   -0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8430   -3.6330    0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4971   -2.9949    0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5613   -3.9810   -0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7498   -3.1669   -0.5987 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3788   -2.7762   -2.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9387   -2.0224    0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2770   -1.3391    0.2622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9166   -1.3638   -1.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1180    0.0254    0.8644 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9939    0.1351    1.9726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2949    1.1749   -0.0720 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0618    2.2472    0.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179    1.6774   -0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4639    0.9139   -1.4370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3692    2.9512   -0.3257 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.2566    3.2329    1.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9188    2.9069   -0.8151 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3349    4.1541   -0.6068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343    1.8029   -0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8920    1.2818   -1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9301    1.7065   -2.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998    0.3460   -0.6898 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9347    2.7582    0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858    2.3117   -0.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0414    2.1641   -0.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5959   -1.1435    1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1406    2.2899    1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4397   -1.1477   -1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6694   -1.9404    0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4784   -0.3812   -0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8686    0.9713    1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8453   -2.4447    1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1568   -1.2377    0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9704   -1.9572    0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9036   -0.8686   -0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1677   -2.4473   -1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3125   -1.0371   -1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0989    0.1599    1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4077   -0.7395    2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9394    0.9257   -0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1421    1.9415    0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0080    3.2392    0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8101    2.2216    1.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3716    4.9056   -0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2725    4.7112   -1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8029    3.8326   -1.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3226    3.8372    1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0854    3.8711    1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1236    2.3066    1.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9812    2.7161   -1.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3853    4.0778    0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767    2.2523    0.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7862    0.9957    0.2417 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  6
 28 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
  9  4  1  0
 36 10  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  5 41  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
 10 45  1  1
 11 46  1  0
 11 47  1  0
 12 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  6
 18 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  1
 21 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  1
 23 67  1  0
 24 68  1  6
 25 69  1  0
 25 70  1  0
 25 71  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 30 77  1  0
 31 78  1  6
 32 79  1  0
 33 80  1  0
 33 81  1  0
M  END


  Mrv1652307012117483D          

 81 82  0  0  0  0            999 V2000
    4.1046    2.0694    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8388    0.6692    0.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8254   -0.1177    0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2640    0.2524    0.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7090    1.4681    1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3858    1.3722    0.7607 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4091   -0.1870    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5771   -0.9651   -0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401   -0.5524    0.1460 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3991    0.2594    0.5914 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2386   -1.1720    1.0472 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5256   -2.0393   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8918   -3.1811   -0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8430   -3.6330    0.5990 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4971   -2.9949    0.3726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5613   -3.9810   -0.0608 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7498   -3.1669   -0.5987 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3788   -2.7762   -2.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9387   -2.0224    0.3342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2770   -1.3391    0.2622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9166   -1.3638   -1.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1180    0.0254    0.8644 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9939    0.1351    1.9726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2949    1.1749   -0.0720 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0618    2.2472    0.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179    1.6774   -0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4639    0.9139   -1.4370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3692    2.9512   -0.3257 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0072    4.1382   -1.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2566    3.2329    1.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9188    2.9069   -0.8151 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3349    4.1541   -0.6068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343    1.8029   -0.1516 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8920    1.2818   -1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9301    1.7065   -2.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998    0.3460   -0.6898 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9347    2.7582    0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858    2.3117   -0.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0414    2.1641   -0.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5959   -1.1435    1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1406    2.2899    1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4397   -1.1477   -1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6694   -1.9404    0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4784   -0.3812   -0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8686    0.9713    1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1558   -1.2492    1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8018   -1.4223    1.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2863   -1.7542   -0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359   -3.7897   -1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7544   -4.7471    0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412   -3.4452    1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251   -2.5930    1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3966   -2.2468   -0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217   -4.5618   -0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8589   -4.6814    0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6181   -3.8312   -0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2046   -2.9977   -2.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176   -3.3908   -2.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0238   -1.7275   -2.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8453   -2.4447    1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1568   -1.2377    0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9704   -1.9572    0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9036   -0.8686   -0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1677   -2.4473   -1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3125   -1.0371   -1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0989    0.1599    1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4077   -0.7395    2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9394    0.9257   -0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1421    1.9415    0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0080    3.2392    0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8101    2.2216    1.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3716    4.9056   -0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2725    4.7112   -1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8029    3.8326   -1.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3226    3.8372    1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0854    3.8711    1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1236    2.3066    1.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9812    2.7161   -1.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3853    4.0778    0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767    2.2523    0.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7862    0.9957    0.2417 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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
  9  4  1  0  0  0  0
 36 10  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  3 40  1  0  0  0  0
  5 41  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
 10 45  1  1  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 12 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 17 56  1  6  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 20 62  1  1  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 22 66  1  1  0  0  0
 23 67  1  0  0  0  0
 24 68  1  6  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 31 78  1  6  0  0  0
 32 79  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003762

> <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([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/C29H45NO5S/c1-18-12-10-8-9-11-13-24(19(2)15-23-17-36-22(5)30-23)35-26(32)16-25(31)29(6,7)28(34)21(4)27(33)20(3)14-18/h9,11,15,17-18,20-21,24-25,27,31,33H,8,10,12-14,16H2,1-7H3/b11-9-,19-15+/t18-,20-,21+,24-,25-,27-/m0/s1

> <INCHI_KEY>
ZRXGTLZTTTXSFQ-FMVKWOPFSA-N

> <FORMULA>
C29H45NO5S

> <MOLECULAR_WEIGHT>
519.74

> <EXACT_MASS>
519.301844727

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
59.69288260067737

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.50

> <JCHEM_LOGP>
6.029104427333333

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.72726843012692

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.086741223022326

> <JCHEM_PKA_STRONGEST_BASIC>
2.726300048024028

> <JCHEM_POLAR_SURFACE_AREA>
96.72000000000001

> <JCHEM_REFRACTIVITY>
145.51170000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,7R,8S,9S,11S,15Z,18S)-4,8-dihydroxy-5,5,7,9,11-pentamethyl-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

 81 82  0  0  0  0  0  0  0  0999 V2000
    4.1046    2.0694    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8388    0.6692    0.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8254   -0.1177    0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2640    0.2524    0.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7090    1.4681    1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3858    1.3722    0.7607 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4091   -0.1870    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5771   -0.9651   -0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401   -0.5524    0.1460 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3991    0.2594    0.5914 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2386   -1.1720    1.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256   -2.0393   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8918   -3.1811   -0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8430   -3.6330    0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4971   -2.9949    0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5613   -3.9810   -0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7498   -3.1669   -0.5987 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3788   -2.7762   -2.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9387   -2.0224    0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2770   -1.3391    0.2622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9166   -1.3638   -1.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1180    0.0254    0.8644 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9939    0.1351    1.9726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2949    1.1749   -0.0720 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0618    2.2472    0.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179    1.6774   -0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4639    0.9139   -1.4370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3692    2.9512   -0.3257 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0072    4.1382   -1.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2566    3.2329    1.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9188    2.9069   -0.8151 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3349    4.1541   -0.6068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343    1.8029   -0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8920    1.2818   -1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9301    1.7065   -2.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998    0.3460   -0.6898 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9347    2.7582    0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858    2.3117   -0.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0414    2.1641   -0.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5959   -1.1435    1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1406    2.2899    1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4397   -1.1477   -1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6694   -1.9404    0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4784   -0.3812   -0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8686    0.9713    1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1558   -1.2492    1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8018   -1.4223    1.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2863   -1.7542   -0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359   -3.7897   -1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7544   -4.7471    0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412   -3.4452    1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251   -2.5930    1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3966   -2.2468   -0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217   -4.5618   -0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8589   -4.6814    0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6181   -3.8312   -0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2046   -2.9977   -2.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176   -3.3908   -2.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0238   -1.7275   -2.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8453   -2.4447    1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1568   -1.2377    0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9704   -1.9572    0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9036   -0.8686   -0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1677   -2.4473   -1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3125   -1.0371   -1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0989    0.1599    1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4077   -0.7395    2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9394    0.9257   -0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1421    1.9415    0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0080    3.2392    0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8101    2.2216    1.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3716    4.9056   -0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2725    4.7112   -1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8029    3.8326   -1.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3226    3.8372    1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0854    3.8711    1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1236    2.3066    1.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9812    2.7161   -1.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3853    4.0778    0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767    2.2523    0.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7862    0.9957    0.2417 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  6
 28 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
  9  4  1  0
 36 10  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  5 41  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
 10 45  1  1
 11 46  1  0
 11 47  1  0
 12 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  6
 18 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  1
 21 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  1
 23 67  1  0
 24 68  1  6
 25 69  1  0
 25 70  1  0
 25 71  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 30 77  1  0
 31 78  1  6
 32 79  1  0
 33 80  1  0
 33 81  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       4.105   2.069   0.025  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.839   0.669   0.479  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.825  -0.118   0.756  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.264   0.252   0.663  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.709   1.468   1.115  0.00  0.00           C+0
HETATM    6  S   UNK     0       8.386   1.372   0.761  0.00  0.00           S+0
HETATM    7  C   UNK     0       8.409  -0.187   0.071  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.577  -0.965  -0.489  0.00  0.00           C+0
HETATM    9  N   UNK     0       7.140  -0.552   0.146  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.399   0.259   0.591  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.239  -1.172   1.047  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.526  -2.039  -0.109  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.892  -3.181  -0.335  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.843  -3.633   0.599  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.497  -2.995   0.373  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.561  -3.981  -0.061  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.750  -3.167  -0.599  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.379  -2.776  -2.004  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.939  -2.022   0.334  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.277  -1.339   0.262  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.917  -1.364  -1.088  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.118   0.025   0.864  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.994   0.135   1.973  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.295   1.175  -0.072  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.062   2.247   0.679  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.018   1.677  -0.629  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.464   0.914  -1.437  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.369   2.951  -0.326  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.007   4.138  -1.028  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.257   3.233   1.177  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.919   2.907  -0.815  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.335   4.154  -0.607  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.134   1.803  -0.152  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.892   1.282  -1.088  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.930   1.706  -2.270  0.00  0.00           O+0
HETATM   36  O   UNK     0       1.800   0.346  -0.690  0.00  0.00           O+0
HETATM   37  H   UNK     0       3.935   2.758   0.856  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.286   2.312  -0.727  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.041   2.164  -0.522  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.596  -1.143   1.085  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.141   2.290   1.587  0.00  0.00           H+0
HETATM   42  H   UNK     0       9.440  -1.148  -1.568  0.00  0.00           H+0
HETATM   43  H   UNK     0       9.669  -1.940   0.056  0.00  0.00           H+0
HETATM   44  H   UNK     0      10.478  -0.381  -0.257  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.869   0.971   1.256  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.156  -1.249   1.365  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.802  -1.422   1.960  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.286  -1.754  -0.826  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.136  -3.790  -1.202  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.754  -4.747   0.537  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.241  -3.445   1.637  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.825  -2.593   1.353  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.397  -2.247  -0.413  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.122  -4.562  -0.901  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.859  -4.681   0.717  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.618  -3.831  -0.547  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.205  -2.998  -2.741  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.518  -3.391  -2.402  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.024  -1.728  -2.082  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.845  -2.445   1.378  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.157  -1.238   0.236  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.970  -1.957   0.915  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.904  -0.869  -0.995  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.168  -2.447  -1.292  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.313  -1.037  -1.925  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.099   0.160   1.337  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.408  -0.740   2.175  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.939   0.926  -0.966  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.142   1.942   0.646  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.008   3.239   0.243  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.810   2.222   1.779  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.372   4.906  -0.286  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.272   4.711  -1.655  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.803   3.833  -1.738  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.323   3.837   1.380  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.085   3.871   1.536  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.124   2.307   1.750  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.981   2.716  -1.919  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.385   4.078   0.097  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.377   2.252   0.725  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.786   0.996   0.242  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1    3   10                                                  
CONECT    3    2    4   40                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6   41                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7   42   43   44                                             
CONECT    9    7    4                                                       
CONECT   10    2   11   36   45                                             
CONECT   11   10   12   46   47                                             
CONECT   12   11   13   48                                                  
CONECT   13   12   14   49                                                  
CONECT   14   13   15   50   51                                             
CONECT   15   14   16   52   53                                             
CONECT   16   15   17   54   55                                             
CONECT   17   16   18   19   56                                             
CONECT   18   17   57   58   59                                             
CONECT   19   17   20   60   61                                             
CONECT   20   19   21   22   62                                             
CONECT   21   20   63   64   65                                             
CONECT   22   20   23   24   66                                             
CONECT   23   22   67                                                       
CONECT   24   22   25   26   68                                             
CONECT   25   24   69   70   71                                             
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30   31                                             
CONECT   29   28   72   73   74                                             
CONECT   30   28   75   76   77                                             
CONECT   31   28   32   33   78                                             
CONECT   32   31   79                                                       
CONECT   33   31   34   80   81                                             
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   10                                                       
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    3                                                            
CONECT   41    5                                                            
CONECT   42    8                                                            
CONECT   43    8                                                            
CONECT   44    8                                                            
CONECT   45   10                                                            
CONECT   46   11                                                            
CONECT   47   11                                                            
CONECT   48   12                                                            
CONECT   49   13                                                            
CONECT   50   14                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   18                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   19                                                            
CONECT   62   20                                                            
CONECT   63   21                                                            
CONECT   64   21                                                            
CONECT   65   21                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   25                                                            
CONECT   71   25                                                            
CONECT   72   29                                                            
CONECT   73   29                                                            
CONECT   74   29                                                            
CONECT   75   30                                                            
CONECT   76   30                                                            
CONECT   77   30                                                            
CONECT   78   31                                                            
CONECT   79   32                                                            
CONECT   80   33                                                            
CONECT   81   33                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  164    0
END

RDKit          3D

81 82  0  0  0  0  0  0  0  0999 V2000
    4.1046    2.0694    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8388    0.6692    0.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8254   -0.1177    0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2640    0.2524    0.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7090    1.4681    1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3858    1.3722    0.7607 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4091   -0.1870    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5771   -0.9651   -0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401   -0.5524    0.1460 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₉H₄₅NO₅S

Average Mass

519.7400 Da

Monoisotopic Mass

519.30184 Da

IUPAC Name

(4S,7R,8S,9S,11S,15Z,18S)-4,8-dihydroxy-5,5,7,9,11-pentamethyl-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,11S,15Z,18S)-4,8-dihydroxy-5,5,7,9,11-pentamethyl-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@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/C29H45NO5S/c1-18-12-10-8-9-11-13-24(19(2)15-23-17-36-22(5)30-23)35-26(32)16-25(31)29(6,7)28(34)21(4)27(33)20(3)14-18/h9,11,15,17-18,20-21,24-25,27,31,33H,8,10,12-14,16H2,1-7H3/b11-9-,19-15+/t18?,20-,21+,24-,25-,27-/m0/s1

InChI Key

ZRXGTLZTTTXSFQ-FMVKWOPFSA-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	5.5	ALOGPS
logP	6.03	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	145.51 m³·mol⁻¹	ChemAxon
Polarizability	59.69 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

NPA008813

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9299291

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11124162

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Epothilone I2 (NP0003762)

MOL for NP0003762 (Epothilone I2)

3D MOL for NP0003762 (Epothilone I2)

3D SDF for NP0003762 (Epothilone I2)

3D-SDF for NP0003762 (Epothilone I2)

PDB for NP0003762 (Epothilone I2)

3D PDB for NP0003762 (Epothilone I2)

SMILES for NP0003762 (Epothilone I2)

INCHI for NP0003762 (Epothilone I2)

Structure for NP0003762 (Epothilone I2)

3D Structure for NP0003762 (Epothilone I2)