NP-MRD: Showing NP-Card for sapelin E acetate (NP0024915)

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Record Information

Version

2.0

Created at

2021-06-19 17:10:17 UTC

Updated at

2021-06-29 23:49:32 UTC

NP-MRD ID

NP0024915

Secondary Accession Numbers

None

Natural Product Identification

Common Name

sapelin E acetate

Provided By

JEOL Database JEOL Logo

Description

(1R,2R,7R,9R,10R,14S,15S)-14-[(3S,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-3,11-dien-9-yl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. sapelin E acetate is found in Cedrela sinensis (Meliaceae) and Turraea pubescens. sapelin E acetate was first documented in 2007 (Mitsui, K., et al.). Based on a literature review very few articles have been published on (1R,2R,7R,9R,10R,14S,15S)-14-[(3S,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-3,11-dien-9-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119103D          

 86 90  0  0  0  0            999 V2000
    3.1379    4.2444    1.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306    4.1546    1.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0986    5.0962    2.3839 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800    2.8782    1.8064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0899    2.6282    2.2148 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0535    2.1915    3.6916 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6964    0.8527    3.8781 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0617    0.5027    5.3606 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0330    1.5707    5.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1332    0.4135    6.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8097   -0.8391    5.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4829   -1.1944    6.3718 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947   -1.7784    4.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8894   -1.5449    3.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205   -0.3043    3.0519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3776   -0.7076    3.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    0.1641    1.5334 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4223   -0.9312    0.5131 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8025   -0.4285   -0.8902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1626    0.9114   -1.2763 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3656    0.7883   -1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5139    1.9374   -0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417    3.1420   -0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6734    3.0958   -2.2427 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8318    1.5849   -2.5299 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3283    1.1918   -3.9529 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5147   -0.2952   -4.2875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8199   -0.7111   -3.9267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8252   -0.7296   -4.9471 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7128   -2.0633   -5.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1572   -0.7411   -4.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7693    0.4544   -5.9521 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0043    0.5426   -6.6867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4671    1.8313   -5.3245 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8738    2.8240   -6.2940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    2.0551   -5.0564 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6999    1.5453    1.2682 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2333    1.4947    1.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4851    5.2788    1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1752    3.9416    0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7895    3.6110    2.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6799    3.5507    2.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0673    2.1373    4.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4573    2.9787    4.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6800    1.0050    3.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174    1.2873    6.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5475    2.5436    6.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9028    1.6995    5.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7712    1.3003    6.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7480   -0.4711    6.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2087    0.3306    7.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702   -2.6940    4.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8163   -2.3277    2.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3270   -1.5017    4.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9098    0.1211    4.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0237   -1.1009    2.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0630    0.3335    1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4183   -1.6266    0.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2522   -1.5374    0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441   -1.2114   -1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8963   -0.3418   -0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8811    0.4764   -0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6196    0.0475   -2.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8174    1.7405   -1.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0244    4.0356   -0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4969    3.6664   -2.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2789    3.5035   -2.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9114    1.3723   -2.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7471    1.4054   -4.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825   -0.5168   -5.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1855   -0.8937   -3.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5272   -2.1913   -6.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7637   -2.1307   -6.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288   -2.9103   -5.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0226   -0.8581   -4.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1756   -1.5605   -3.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2832    0.1805   -3.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0036    0.2559   -6.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0049    1.4552   -7.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0771    2.0048   -4.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7884    3.6944   -5.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4265    1.8846   -5.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8004    3.1186   -4.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5107    1.4522    2.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7247    2.3957    1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6987    0.6387    0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
  8 11  1  0  0  0  0
 27 26  1  0  0  0  0
 28 29  1  0  0  0  0
 11 12  2  0  0  0  0
 20 22  1  0  0  0  0
 34 36  1  0  0  0  0
 26 36  1  0  0  0  0
 28 27  1  0  0  0  0
 32 34  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 25 26  1  0  0  0  0
 29 32  1  0  0  0  0
 20 21  1  6  0  0  0
 19 18  1  0  0  0  0
  8  9  1  1  0  0  0
 13 11  1  0  0  0  0
 26 69  1  1  0  0  0
 13 14  2  0  0  0  0
  8 10  1  0  0  0  0
  8  7  1  0  0  0  0
  7 45  1  6  0  0  0
 15 14  1  0  0  0  0
 17 57  1  6  0  0  0
 15  7  1  0  0  0  0
  5  4  1  0  0  0  0
 15 16  1  1  0  0  0
 37 38  1  1  0  0  0
 15 17  1  0  0  0  0
 25 68  1  6  0  0  0
  7  6  1  0  0  0  0
 32 33  1  0  0  0  0
  6  5  1  0  0  0  0
 34 35  1  0  0  0  0
  5 37  1  0  0  0  0
 29 30  1  6  0  0  0
 17 37  1  0  0  0  0
 29 31  1  0  0  0  0
 17 18  1  0  0  0  0
  4  2  1  0  0  0  0
 37 22  1  0  0  0  0
  2  3  2  0  0  0  0
 20 19  1  0  0  0  0
  2  1  1  0  0  0  0
 32 78  1  6  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 34 80  1  1  0  0  0
 36 82  1  0  0  0  0
 36 83  1  0  0  0  0
 13 52  1  0  0  0  0
 14 53  1  0  0  0  0
  6 43  1  0  0  0  0
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 19 60  1  0  0  0  0
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  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
M  END

     RDKit          3D

 86 90  0  0  0  0  0  0  0  0999 V2000
    3.1379    4.2444    1.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306    4.1546    1.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0986    5.0962    2.3839 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800    2.8782    1.8064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0899    2.6282    2.2148 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0535    2.1915    3.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6964    0.8527    3.8781 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0617    0.5027    5.3606 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0330    1.5707    5.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1332    0.4135    6.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8097   -0.8391    5.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4829   -1.1944    6.3718 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947   -1.7784    4.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8894   -1.5449    3.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205   -0.3043    3.0519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3776   -0.7076    3.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    0.1641    1.5334 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4223   -0.9312    0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8025   -0.4285   -0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1626    0.9114   -1.2763 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3656    0.7883   -1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5139    1.9374   -0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417    3.1420   -0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6734    3.0958   -2.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8318    1.5849   -2.5299 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3283    1.1918   -3.9529 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5147   -0.2952   -4.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8199   -0.7111   -3.9267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8252   -0.7296   -4.9471 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7128   -2.0633   -5.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1572   -0.7411   -4.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7693    0.4544   -5.9521 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0043    0.5426   -6.6867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4671    1.8313   -5.3245 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8738    2.8240   -6.2940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    2.0551   -5.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6999    1.5453    1.2682 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2333    1.4947    1.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4851    5.2788    1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1752    3.9416    0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7895    3.6110    2.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6799    3.5507    2.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0673    2.1373    4.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4573    2.9787    4.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6800    1.0050    3.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174    1.2873    6.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5475    2.5436    6.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9028    1.6995    5.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7712    1.3003    6.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7480   -0.4711    6.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2087    0.3306    7.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702   -2.6940    4.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8163   -2.3277    2.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3270   -1.5017    4.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9098    0.1211    4.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0237   -1.1009    2.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0630    0.3335    1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4183   -1.6266    0.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2522   -1.5374    0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441   -1.2114   -1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8963   -0.3418   -0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8811    0.4764   -0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6196    0.0475   -2.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8174    1.7405   -1.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0244    4.0356   -0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4969    3.6664   -2.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2789    3.5035   -2.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9114    1.3723   -2.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7471    1.4054   -4.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825   -0.5168   -5.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1855   -0.8937   -3.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5272   -2.1913   -6.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7637   -2.1307   -6.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288   -2.9103   -5.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0226   -0.8581   -4.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1756   -1.5605   -3.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2832    0.1805   -3.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0036    0.2559   -6.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0049    1.4552   -7.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0771    2.0048   -4.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7884    3.6944   -5.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4265    1.8846   -5.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8004    3.1186   -4.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5107    1.4522    2.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7247    2.3957    1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6987    0.6387    0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
  8 11  1  0
 27 26  1  0
 28 29  1  0
 11 12  2  0
 20 22  1  0
 34 36  1  0
 26 36  1  0
 28 27  1  0
 32 34  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 25 26  1  0
 29 32  1  0
 20 21  1  6
 19 18  1  0
  8  9  1  1
 13 11  1  0
 26 69  1  1
 13 14  2  0
  8 10  1  0
  8  7  1  0
  7 45  1  6
 15 14  1  0
 17 57  1  6
 15  7  1  0
  5  4  1  0
 15 16  1  1
 37 38  1  1
 15 17  1  0
 25 68  1  6
  7  6  1  0
 32 33  1  0
  6  5  1  0
 34 35  1  0
  5 37  1  0
 29 30  1  6
 17 37  1  0
 29 31  1  0
 17 18  1  0
  4  2  1  0
 37 22  1  0
  2  3  2  0
 20 19  1  0
  2  1  1  0
 32 78  1  6
 27 70  1  0
 27 71  1  0
 34 80  1  1
 36 82  1  0
 36 83  1  0
 13 52  1  0
 14 53  1  0
  6 43  1  0
  6 44  1  0
  5 42  1  1
 19 60  1  0
 19 61  1  0
 18 58  1  0
 18 59  1  0
 16 54  1  0
 16 55  1  0
 16 56  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 21 62  1  0
 21 63  1  0
 21 64  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 10 51  1  0
 38 84  1  0
 38 85  1  0
 38 86  1  0
 33 79  1  0
 35 81  1  0
 30 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
M  END


  Mrv1652306192119103D          

 86 90  0  0  0  0            999 V2000
    3.1379    4.2444    1.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306    4.1546    1.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0986    5.0962    2.3839 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800    2.8782    1.8064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0899    2.6282    2.2148 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0535    2.1915    3.6916 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6964    0.8527    3.8781 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0617    0.5027    5.3606 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0330    1.5707    5.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1332    0.4135    6.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8097   -0.8391    5.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4829   -1.1944    6.3718 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947   -1.7784    4.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8894   -1.5449    3.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205   -0.3043    3.0519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3776   -0.7076    3.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    0.1641    1.5334 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4223   -0.9312    0.5131 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8025   -0.4285   -0.8902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1626    0.9114   -1.2763 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3656    0.7883   -1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5139    1.9374   -0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417    3.1420   -0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6734    3.0958   -2.2427 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8318    1.5849   -2.5299 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3283    1.1918   -3.9529 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5147   -0.2952   -4.2875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8199   -0.7111   -3.9267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8252   -0.7296   -4.9471 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7128   -2.0633   -5.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1572   -0.7411   -4.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7693    0.4544   -5.9521 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0043    0.5426   -6.6867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4671    1.8313   -5.3245 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8738    2.8240   -6.2940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    2.0551   -5.0564 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6999    1.5453    1.2682 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2333    1.4947    1.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4851    5.2788    1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1752    3.9416    0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7895    3.6110    2.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6799    3.5507    2.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0673    2.1373    4.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4573    2.9787    4.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6800    1.0050    3.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174    1.2873    6.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5475    2.5436    6.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9028    1.6995    5.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7712    1.3003    6.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7480   -0.4711    6.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2087    0.3306    7.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702   -2.6940    4.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8163   -2.3277    2.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3270   -1.5017    4.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9098    0.1211    4.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0237   -1.1009    2.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0630    0.3335    1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4183   -1.6266    0.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2522   -1.5374    0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441   -1.2114   -1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8963   -0.3418   -0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8811    0.4764   -0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6196    0.0475   -2.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8174    1.7405   -1.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0244    4.0356   -0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4969    3.6664   -2.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2789    3.5035   -2.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9114    1.3723   -2.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7471    1.4054   -4.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825   -0.5168   -5.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1855   -0.8937   -3.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5272   -2.1913   -6.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7637   -2.1307   -6.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288   -2.9103   -5.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0226   -0.8581   -4.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1756   -1.5605   -3.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2832    0.1805   -3.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0036    0.2559   -6.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0049    1.4552   -7.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0771    2.0048   -4.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7884    3.6944   -5.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4265    1.8846   -5.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8004    3.1186   -4.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5107    1.4522    2.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7247    2.3957    1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6987    0.6387    0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
  8 11  1  0  0  0  0
 27 26  1  0  0  0  0
 28 29  1  0  0  0  0
 11 12  2  0  0  0  0
 20 22  1  0  0  0  0
 34 36  1  0  0  0  0
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 25 26  1  0  0  0  0
 29 32  1  0  0  0  0
 20 21  1  6  0  0  0
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  8  9  1  1  0  0  0
 13 11  1  0  0  0  0
 26 69  1  1  0  0  0
 13 14  2  0  0  0  0
  8 10  1  0  0  0  0
  8  7  1  0  0  0  0
  7 45  1  6  0  0  0
 15 14  1  0  0  0  0
 17 57  1  6  0  0  0
 15  7  1  0  0  0  0
  5  4  1  0  0  0  0
 15 16  1  1  0  0  0
 37 38  1  1  0  0  0
 15 17  1  0  0  0  0
 25 68  1  6  0  0  0
  7  6  1  0  0  0  0
 32 33  1  0  0  0  0
  6  5  1  0  0  0  0
 34 35  1  0  0  0  0
  5 37  1  0  0  0  0
 29 30  1  6  0  0  0
 17 37  1  0  0  0  0
 29 31  1  0  0  0  0
 17 18  1  0  0  0  0
  4  2  1  0  0  0  0
 37 22  1  0  0  0  0
  2  3  2  0  0  0  0
 20 19  1  0  0  0  0
  2  1  1  0  0  0  0
 32 78  1  6  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 34 80  1  1  0  0  0
 36 82  1  0  0  0  0
 36 83  1  0  0  0  0
 13 52  1  0  0  0  0
 14 53  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  5 42  1  1  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 23 65  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
 38 84  1  0  0  0  0
 38 85  1  0  0  0  0
 38 86  1  0  0  0  0
 33 79  1  0  0  0  0
 35 81  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0024915

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@]([H])(C([H])([H])OC(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[H])[C@]1([H])C([H])([H])C([H])=C2[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])[C@]3(C([H])=C([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]21C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H48O6/c1-18(33)38-26-16-24-28(2,3)25(35)12-14-31(24,7)23-11-13-30(6)20(9-10-22(30)32(23,26)8)19-15-21(34)27(36)29(4,5)37-17-19/h10,12,14,19-21,23-24,26-27,34,36H,9,11,13,15-17H2,1-8H3/t19-,20+,21-,23-,24+,26-,27+,30+,31-,32+/m1/s1

> <INCHI_KEY>
DSJDMQKGNFHTBJ-KGFLTEPUSA-N

> <FORMULA>
C32H48O6

> <MOLECULAR_WEIGHT>
528.73

> <EXACT_MASS>
528.345089266

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
59.95241065937138

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,7R,9R,10R,14S,15S)-14-[(3S,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,11-dien-9-yl acetate

> <ALOGPS_LOGP>
4.81

> <JCHEM_LOGP>
4.109632152333333

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.982207119559156

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.045841628388839

> <JCHEM_PKA_STRONGEST_BASIC>
-3.190159306877047

> <JCHEM_POLAR_SURFACE_AREA>
93.06000000000002

> <JCHEM_REFRACTIVITY>
147.8

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,7R,9R,10R,14S,15S)-14-[(3S,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,11-dien-9-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 86 90  0  0  0  0  0  0  0  0999 V2000
    3.1379    4.2444    1.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306    4.1546    1.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0986    5.0962    2.3839 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800    2.8782    1.8064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0899    2.6282    2.2148 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0535    2.1915    3.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6964    0.8527    3.8781 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0617    0.5027    5.3606 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0330    1.5707    5.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1332    0.4135    6.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8097   -0.8391    5.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4829   -1.1944    6.3718 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947   -1.7784    4.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8894   -1.5449    3.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205   -0.3043    3.0519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3776   -0.7076    3.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    0.1641    1.5334 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4223   -0.9312    0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8025   -0.4285   -0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1626    0.9114   -1.2763 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3656    0.7883   -1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5139    1.9374   -0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417    3.1420   -0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6734    3.0958   -2.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8318    1.5849   -2.5299 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3283    1.1918   -3.9529 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5147   -0.2952   -4.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8199   -0.7111   -3.9267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8252   -0.7296   -4.9471 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7128   -2.0633   -5.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1572   -0.7411   -4.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7693    0.4544   -5.9521 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0043    0.5426   -6.6867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4671    1.8313   -5.3245 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8738    2.8240   -6.2940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    2.0551   -5.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6999    1.5453    1.2682 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2333    1.4947    1.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4851    5.2788    1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1752    3.9416    0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7895    3.6110    2.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6799    3.5507    2.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0673    2.1373    4.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4573    2.9787    4.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6800    1.0050    3.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174    1.2873    6.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5475    2.5436    6.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9028    1.6995    5.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7712    1.3003    6.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7480   -0.4711    6.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2087    0.3306    7.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702   -2.6940    4.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8163   -2.3277    2.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3270   -1.5017    4.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9098    0.1211    4.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0237   -1.1009    2.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0630    0.3335    1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4183   -1.6266    0.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2522   -1.5374    0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441   -1.2114   -1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8963   -0.3418   -0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8811    0.4764   -0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6196    0.0475   -2.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8174    1.7405   -1.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0244    4.0356   -0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4969    3.6664   -2.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2789    3.5035   -2.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9114    1.3723   -2.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7471    1.4054   -4.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825   -0.5168   -5.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1855   -0.8937   -3.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5272   -2.1913   -6.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7637   -2.1307   -6.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288   -2.9103   -5.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0226   -0.8581   -4.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1756   -1.5605   -3.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2832    0.1805   -3.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0036    0.2559   -6.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0049    1.4552   -7.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0771    2.0048   -4.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7884    3.6944   -5.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4265    1.8846   -5.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8004    3.1186   -4.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5107    1.4522    2.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7247    2.3957    1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6987    0.6387    0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
  8 11  1  0
 27 26  1  0
 28 29  1  0
 11 12  2  0
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 34 36  1  0
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 32 34  1  0
 22 23  2  0
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 29 32  1  0
 20 21  1  6
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  8  9  1  1
 13 11  1  0
 26 69  1  1
 13 14  2  0
  8 10  1  0
  8  7  1  0
  7 45  1  6
 15 14  1  0
 17 57  1  6
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  5  4  1  0
 15 16  1  1
 37 38  1  1
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  7  6  1  0
 32 33  1  0
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 34 35  1  0
  5 37  1  0
 29 30  1  6
 17 37  1  0
 29 31  1  0
 17 18  1  0
  4  2  1  0
 37 22  1  0
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  1 41  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       3.138   4.244   1.424  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.731   4.155   1.928  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.099   5.096   2.384  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.280   2.878   1.806  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.090   2.628   2.215  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.054   2.192   3.692  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.696   0.853   3.878  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.062   0.503   5.361  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.033   1.571   5.923  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.133   0.414   6.320  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.810  -0.839   5.404  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.483  -1.194   6.372  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.695  -1.778   4.263  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.889  -1.545   3.219  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.021  -0.304   3.052  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.378  -0.708   3.572  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.001   0.164   1.533  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.422  -0.931   0.513  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.803  -0.429  -0.890  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.163   0.911  -1.276  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.366   0.788  -1.452  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.514   1.937  -0.205  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.742   3.142  -0.755  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.673   3.096  -2.243  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.832   1.585  -2.530  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.328   1.192  -3.953  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.515  -0.295  -4.287  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.820  -0.711  -3.927  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.825  -0.730  -4.947  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.713  -2.063  -5.705  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.157  -0.741  -4.174  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.769   0.454  -5.952  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.004   0.543  -6.687  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.467   1.831  -5.324  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.874   2.824  -6.294  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.974   2.055  -5.056  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.700   1.545   1.268  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.233   1.495   1.492  0.00  0.00           C+0
HETATM   39  H   UNK     0       3.485   5.279   1.499  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.175   3.942   0.374  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.789   3.611   2.031  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.680   3.551   2.136  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.067   2.137   4.096  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.457   2.979   4.255  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.680   1.005   3.401  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.417   1.287   6.910  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.548   2.544   6.045  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.903   1.700   5.269  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.771   1.300   6.261  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.748  -0.471   6.144  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.209   0.331   7.360  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.270  -2.694   4.347  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.816  -2.328   2.467  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.327  -1.502   4.327  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.910   0.121   4.043  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.024  -1.101   2.783  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.063   0.334   1.313  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.418  -1.627   0.391  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.252  -1.537   0.888  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.544  -1.211  -1.610  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.896  -0.342  -0.936  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.881   0.476  -0.542  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.620   0.048  -2.216  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.817   1.740  -1.752  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.024   4.036  -0.214  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.497   3.666  -2.683  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.279   3.503  -2.597  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.911   1.372  -2.487  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.747   1.405  -4.009  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.283  -0.517  -5.335  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.186  -0.894  -3.699  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.527  -2.191  -6.426  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.764  -2.131  -6.248  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.729  -2.910  -5.010  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.023  -0.858  -4.834  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.176  -1.561  -3.445  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.283   0.181  -3.596  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.004   0.256  -6.713  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.005   1.455  -7.047  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.077   2.005  -4.433  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.788   3.694  -5.864  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.427   1.885  -5.995  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.800   3.119  -4.852  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.511   1.452   2.545  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.725   2.396   1.103  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.699   0.639   0.994  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    4    3    1                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    4    6   37   42                                             
CONECT    6    7    5   43   44                                             
CONECT    7    8   45   15    6                                             
CONECT    8   11    9   10    7                                             
CONECT    9    8   46   47   48                                             
CONECT   10    8   49   50   51                                             
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   52                                                  
CONECT   14   13   15   53                                                  
CONECT   15   14    7   16   17                                             
CONECT   16   15   54   55   56                                             
CONECT   17   57   15   37   18                                             
CONECT   18   19   17   58   59                                             
CONECT   19   18   20   60   61                                             
CONECT   20   22   25   21   19                                             
CONECT   21   20   62   63   64                                             
CONECT   22   20   23   37                                                  
CONECT   23   22   24   65                                                  
CONECT   24   23   25   66   67                                             
CONECT   25   24   20   26   68                                             
CONECT   26   27   36   25   69                                             
CONECT   27   26   28   70   71                                             
CONECT   28   29   27                                                       
CONECT   29   28   32   30   31                                             
CONECT   30   29   72   73   74                                             
CONECT   31   29   75   76   77                                             
CONECT   32   34   29   33   78                                             
CONECT   33   32   79                                                       
CONECT   34   36   32   35   80                                             
CONECT   35   34   81                                                       
CONECT   36   34   26   82   83                                             
CONECT   37   38    5   17   22                                             
CONECT   38   37   84   85   86                                             
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    6                                                            
CONECT   45    7                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   10                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   19                                                            
CONECT   62   21                                                            
CONECT   63   21                                                            
CONECT   64   21                                                            
CONECT   65   23                                                            
CONECT   66   24                                                            
CONECT   67   24                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   27                                                            
CONECT   71   27                                                            
CONECT   72   30                                                            
CONECT   73   30                                                            
CONECT   74   30                                                            
CONECT   75   31                                                            
CONECT   76   31                                                            
CONECT   77   31                                                            
CONECT   78   32                                                            
CONECT   79   33                                                            
CONECT   80   34                                                            
CONECT   81   35                                                            
CONECT   82   36                                                            
CONECT   83   36                                                            
CONECT   84   38                                                            
CONECT   85   38                                                            
CONECT   86   38                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  180    0
END

RDKit          3D

86 90  0  0  0  0  0  0  0  0999 V2000
    3.1379    4.2444    1.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
(1R,2R,7R,9R,10R,14S,15S)-14-[(3S,5R,6S)-5,6-Dihydroxy-7,7-dimethyloxepan-3-yl]-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadeca-3,11-dien-9-yl acetic acid	Generator
Sapellin e acetic acid	Generator

Chemical Formula

C₃₂H₄₈O₆

Average Mass

528.7300 Da

Monoisotopic Mass

528.34509 Da

IUPAC Name

(1R,2R,7R,9R,10R,14S,15S)-14-[(3S,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,11-dien-9-yl acetate

Traditional Name

(1R,2R,7R,9R,10R,14S,15S)-14-[(3S,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,11-dien-9-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])[C@]([H])(C([H])([H])OC(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[H])[C@]1([H])C([H])([H])C([H])=C2[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])[C@]3(C([H])=C([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]21C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C32H48O6/c1-18(33)38-26-16-24-28(2,3)25(35)12-14-31(24,7)23-11-13-30(6)20(9-10-22(30)32(23,26)8)19-15-21(34)27(36)29(4,5)37-17-19/h10,12,14,19-21,23-24,26-27,34,36H,9,11,13,15-17H2,1-8H3/t19-,20+,21-,23-,24+,26-,27+,30+,31-,32+/m1/s1

InChI Key

DSJDMQKGNFHTBJ-KGFLTEPUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Toona sinensis	JEOL database	Mitsui, K., et al, Chem. Pharm. Bull. 55, 1442 (2007)
Turraea pubescens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
24-hydroxysteroid
23-hydroxysteroid
Steroid ester
3-oxo-delta-1-steroid
3-oxosteroid
Hydroxysteroid
3-oxo-5-alpha-steroid
Oxosteroid
Delta-1-steroid
Steroid
Cyclohexenone
Oxepane
1,2-diol
Carboxylic acid ester
Cyclic ketone
Ketone
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.81	ALOGPS
logP	4.11	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	13.05	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	147.8 m³·mol⁻¹	ChemAxon
Polarizability	59.95 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30825510

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73348891

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Mitsui, K., et al. (2007). Mitsui, K., et al, Chem. Pharm. Bull. 55, 1442 (2007). Chem. Pharm. Bull..

Showing NP-Card for sapelin E acetate (NP0024915)

MOL for NP0024915 (sapelin E acetate)

3D MOL for NP0024915 (sapelin E acetate)

3D SDF for NP0024915 (sapelin E acetate)

3D-SDF for NP0024915 (sapelin E acetate)

PDB for NP0024915 (sapelin E acetate)

3D PDB for NP0024915 (sapelin E acetate)

SMILES for NP0024915 (sapelin E acetate)

INCHI for NP0024915 (sapelin E acetate)

Structure for NP0024915 (sapelin E acetate)

3D Structure for NP0024915 (sapelin E acetate)