NP-MRD: Showing NP-Card for 1alpha,2alpha,3beta,6beta,8alpha,9alpha,12,15-octaacetoxy-4beta-hydroxydi+ (NP0026441)

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Record Information

Version

2.0

Created at

2021-06-19 18:18:58 UTC

Updated at

2021-06-29 23:51:58 UTC

NP-MRD ID

NP0026441

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1alpha,2alpha,3beta,6beta,8alpha,9alpha,12,15-octaacetoxy-4beta-hydroxydi+

Provided By

JEOL Database JEOL Logo

Description

1alpha,2alpha,3beta,6beta,8alpha,9alpha,12,15-octaacetoxy-4beta-hydroxydi+ is found in Maytenus chiapensis. 1alpha,2alpha,3beta,6beta,8alpha,9alpha,12,15-octaacetoxy-4beta-hydroxydi+ was first documented in 2003 (Nunez, M. J., et al.). Based on a literature review very few articles have been published on [(1S,2S,3S,4R,5R,6R,7S,8R,9R,10R,12R)-3,4,5,7,8,12-hexakis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10-dimethyl-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-10-yl]methyl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120183D          

 91 93  0  0  0  0            999 V2000
   -6.5375    2.9056   -1.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9659    1.8285   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3863    1.5371    0.5579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9119    1.2375   -1.1758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2839    0.1876   -0.4268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0375   -0.3379   -1.1970 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5858   -1.1078   -2.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2984   -1.2411   -0.3412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0618   -0.5733    0.1663 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2674    0.9168   -0.2112 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0718    1.6463    0.7252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0027    3.0033    0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8940    3.6252    1.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3175    3.6266   -0.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0045    0.7495   -1.5404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9714    0.3033   -2.6037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0269    1.3794   -2.8182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4548    2.3949   -3.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5986    3.4527   -3.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5451    2.4507   -4.1712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2070   -1.0085   -2.2197 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9872   -1.1525   -3.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8065   -1.5502   -4.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1265   -1.6296   -5.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2714   -1.8079   -4.8281 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299   -1.1880   -0.6843 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5525   -0.6075   -0.4018 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7068    0.7613   -0.7792 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9098    1.3057   -0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9784    2.7328   -0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8122    0.7147    0.1370 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568   -2.7361   -0.3771 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2061   -3.3650   -1.1465 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9938   -4.6721   -1.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1653   -5.2074   -2.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0232   -5.3033   -1.2299 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3049   -3.0989    1.1269 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5684   -2.6698    1.6747 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6133   -3.5412    1.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8243   -2.9248    2.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -4.6509    1.1042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8237   -2.4577    1.9572 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0745   -3.1298    1.6394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3050   -4.3027    2.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6069   -4.8917    1.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5578   -4.8058    3.1176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0156   -0.9243    1.7002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0311   -0.0887    2.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3075   -0.5956    2.2752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7859    3.6803   -1.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3981    3.3575   -0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8729    2.4779   -2.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0020   -0.6321   -0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0414    0.5310    0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8300   -1.6930   -2.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0570   -0.4320   -3.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3332   -1.8452   -2.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3244    1.4496   -0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9325    3.3442    1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8096    4.7140    1.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    3.3053    2.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4912    1.6790   -1.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746    0.1182   -3.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159    3.9508   -2.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2965    4.1933   -4.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5428    3.0073   -4.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8593   -1.8488   -2.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7722   -2.3517   -4.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9703   -1.9636   -6.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5945   -0.6422   -5.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135   -1.1847   -0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8034   -0.6760    0.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0732    3.2639   -0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8340    3.2196   -0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    2.7735   -1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8027   -3.1498   -0.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1755   -4.7791   -3.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0950   -4.9721   -1.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0827   -6.2955   -2.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2356   -4.1884    1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6390   -3.6544    2.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -2.6419    3.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -2.0530    1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6248   -2.5858    3.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5647   -5.1137    0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7890   -5.8228    2.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4218   -4.1966    2.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1082    0.9775    2.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2706   -0.1748    3.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0105   -0.3812    2.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9438   -1.1908    1.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 15  6  1  0  0  0  0
 39 41  2  0  0  0  0
 37 42  1  0  0  0  0
 10 11  1  0  0  0  0
  9  8  1  6  0  0  0
 11 12  1  0  0  0  0
  8  6  1  0  0  0  0
 12 13  1  0  0  0  0
 37 32  1  0  0  0  0
 12 14  2  0  0  0  0
  6  7  1  6  0  0  0
 27 28  1  0  0  0  0
 42 47  1  0  0  0  0
 21 22  1  0  0  0  0
  6  5  1  0  0  0  0
 22 23  1  0  0  0  0
 47  9  1  0  0  0  0
 23 24  1  0  0  0  0
 47 49  1  1  0  0  0
 23 25  2  0  0  0  0
 26 32  1  0  0  0  0
 28 29  1  0  0  0  0
 32 33  1  0  0  0  0
 29 30  1  0  0  0  0
 26 21  1  0  0  0  0
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 37 38  1  0  0  0  0
 42 43  1  0  0  0  0
  9 10  1  0  0  0  0
 43 44  1  0  0  0  0
 26 27  1  1  0  0  0
 44 45  1  0  0  0  0
 10 15  1  0  0  0  0
 44 46  2  0  0  0  0
 47 48  1  0  0  0  0
 17 18  1  0  0  0  0
 15 16  1  0  0  0  0
 18 19  1  0  0  0  0
 33 34  1  0  0  0  0
 18 20  2  0  0  0  0
 16 21  1  0  0  0  0
  5  4  1  0  0  0  0
 34 35  1  0  0  0  0
  4  2  1  0  0  0  0
 26  9  1  0  0  0  0
  2  1  1  0  0  0  0
 34 36  2  0  0  0  0
  2  3  2  0  0  0  0
 37 80  1  6  0  0  0
 42 84  1  1  0  0  0
 32 76  1  6  0  0  0
 10 58  1  6  0  0  0
 15 62  1  6  0  0  0
 16 63  1  6  0  0  0
 21 67  1  6  0  0  0
  7 55  1  0  0  0  0
  7 56  1  0  0  0  0
  7 57  1  0  0  0  0
  5 53  1  0  0  0  0
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 49 91  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 48 88  1  0  0  0  0
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 35 77  1  0  0  0  0
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 40 81  1  0  0  0  0
 40 82  1  0  0  0  0
 40 83  1  0  0  0  0
 13 59  1  0  0  0  0
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 24 68  1  0  0  0  0
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 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
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 45 85  1  0  0  0  0
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 45 87  1  0  0  0  0
 19 64  1  0  0  0  0
 19 65  1  0  0  0  0
 19 66  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
M  END

     RDKit          3D

 91 93  0  0  0  0  0  0  0  0999 V2000
   -6.5375    2.9056   -1.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9659    1.8285   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3863    1.5371    0.5579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9119    1.2375   -1.1758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2839    0.1876   -0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0375   -0.3379   -1.1970 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5858   -1.1078   -2.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2984   -1.2411   -0.3412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0618   -0.5733    0.1663 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2674    0.9168   -0.2112 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0718    1.6463    0.7252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0027    3.0033    0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8940    3.6252    1.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3175    3.6266   -0.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0045    0.7495   -1.5404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9714    0.3033   -2.6037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0269    1.3794   -2.8182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4548    2.3949   -3.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5986    3.4527   -3.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5451    2.4507   -4.1712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2070   -1.0085   -2.2197 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9872   -1.1525   -3.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8065   -1.5502   -4.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1265   -1.6296   -5.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2714   -1.8079   -4.8281 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299   -1.1880   -0.6843 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5525   -0.6075   -0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7068    0.7613   -0.7792 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9098    1.3057   -0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9784    2.7328   -0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8122    0.7147    0.1370 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2061   -3.3650   -1.1465 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9938   -4.6721   -1.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1653   -5.2074   -2.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0232   -5.3033   -1.2299 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3049   -3.0989    1.1269 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5684   -2.6698    1.6747 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6133   -3.5412    1.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8243   -2.9248    2.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -4.6509    1.1042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8237   -2.4577    1.9572 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0745   -3.1298    1.6394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3050   -4.3027    2.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6069   -4.8917    1.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5578   -4.8058    3.1176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0156   -0.9243    1.7002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0311   -0.0887    2.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3075   -0.5956    2.2752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7859    3.6803   -1.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3981    3.3575   -0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8729    2.4779   -2.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192120183D          

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M  END
> <DATABASE_ID>
NP0026441

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2(C([H])([H])OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]3([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]12O[C@@]3(C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H42O18/c1-13(32)41-11-28(9)21-22(43-15(3)34)26(47-19(7)38)30(12-42-14(2)33)27(48-20(8)39)23(44-16(4)35)25(46-18(6)37)29(10,40)31(30,49-28)24(21)45-17(5)36/h21-27,40H,11-12H2,1-10H3/t21-,22-,23+,24-,25+,26-,27+,28+,29+,30-,31+/m1/s1

> <INCHI_KEY>
MUWCHFQJODKQEP-HUUJPQFISA-N

> <FORMULA>
C31H42O18

> <MOLECULAR_WEIGHT>
702.659

> <EXACT_MASS>
702.237114512

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
66.96521027902288

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,2S,3S,4R,5R,6R,7S,8R,9R,10R,12R)-3,4,5,7,8,12-hexakis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10-dimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-10-yl]methyl acetate

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
-2.1450321033333353

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.73530616156787

> <JCHEM_PKA_STRONGEST_BASIC>
-3.789377084930213

> <JCHEM_POLAR_SURFACE_AREA>
239.85999999999996

> <JCHEM_REFRACTIVITY>
152.29290000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2S,3S,4R,5R,6R,7S,8R,9R,10R,12R)-3,4,5,7,8,12-hexakis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10-dimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-10-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 91 93  0  0  0  0  0  0  0  0999 V2000
   -6.5375    2.9056   -1.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9659    1.8285   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3863    1.5371    0.5579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9119    1.2375   -1.1758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2839    0.1876   -0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0375   -0.3379   -1.1970 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5858   -1.1078   -2.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2984   -1.2411   -0.3412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0618   -0.5733    0.1663 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2674    0.9168   -0.2112 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0718    1.6463    0.7252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0027    3.0033    0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8940    3.6252    1.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3175    3.6266   -0.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0045    0.7495   -1.5404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9714    0.3033   -2.6037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0269    1.3794   -2.8182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4548    2.3949   -3.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5986    3.4527   -3.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5451    2.4507   -4.1712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2070   -1.0085   -2.2197 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9872   -1.1525   -3.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8065   -1.5502   -4.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1265   -1.6296   -5.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2714   -1.8079   -4.8281 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299   -1.1880   -0.6843 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5525   -0.6075   -0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7068    0.7613   -0.7792 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9098    1.3057   -0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9784    2.7328   -0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8122    0.7147    0.1370 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568   -2.7361   -0.3771 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2061   -3.3650   -1.1465 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9938   -4.6721   -1.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1653   -5.2074   -2.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0232   -5.3033   -1.2299 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5684   -2.6698    1.6747 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8243   -2.9248    2.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -4.6509    1.1042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8237   -2.4577    1.9572 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0745   -3.1298    1.6394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3050   -4.3027    2.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6069   -4.8917    1.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5578   -4.8058    3.1176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0156   -0.9243    1.7002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0311   -0.0887    2.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3075   -0.5956    2.2752 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0020   -0.6321   -0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0414    0.5310    0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8300   -1.6930   -2.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0570   -0.4320   -3.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3332   -1.8452   -2.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3244    1.4496   -0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9325    3.3442    1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8096    4.7140    1.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    3.3053    2.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4912    1.6790   -1.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746    0.1182   -3.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159    3.9508   -2.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2965    4.1933   -4.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5428    3.0073   -4.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8593   -1.8488   -2.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7722   -2.3517   -4.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9703   -1.9636   -6.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5945   -0.6422   -5.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135   -1.1847   -0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8034   -0.6760    0.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0732    3.2639   -0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8340    3.2196   -0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    2.7735   -1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8027   -3.1498   -0.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1755   -4.7791   -3.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0950   -4.9721   -1.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0827   -6.2955   -2.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2356   -4.1884    1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6390   -3.6544    2.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -2.6419    3.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -2.0530    1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6248   -2.5858    3.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5647   -5.1137    0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7890   -5.8228    2.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4218   -4.1966    2.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1082    0.9775    2.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2706   -0.1748    3.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0105   -0.3812    2.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9438   -1.1908    1.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 38 39  1  0
 39 40  1  0
 15  6  1  0
 39 41  2  0
 37 42  1  0
 10 11  1  0
  9  8  1  6
 11 12  1  0
  8  6  1  0
 12 13  1  0
 37 32  1  0
 12 14  2  0
  6  7  1  6
 27 28  1  0
 42 47  1  0
 21 22  1  0
  6  5  1  0
 22 23  1  0
 47  9  1  0
 23 24  1  0
 47 49  1  1
 23 25  2  0
 26 32  1  0
 28 29  1  0
 32 33  1  0
 29 30  1  0
 26 21  1  0
 29 31  2  0
 37 38  1  0
 42 43  1  0
  9 10  1  0
 43 44  1  0
 26 27  1  1
 44 45  1  0
 10 15  1  0
 44 46  2  0
 47 48  1  0
 17 18  1  0
 15 16  1  0
 18 19  1  0
 33 34  1  0
 18 20  2  0
 16 21  1  0
  5  4  1  0
 34 35  1  0
  4  2  1  0
 26  9  1  0
  2  1  1  0
 34 36  2  0
  2  3  2  0
 37 80  1  6
 42 84  1  1
 32 76  1  6
 10 58  1  6
 15 62  1  6
 16 63  1  6
 21 67  1  6
  7 55  1  0
  7 56  1  0
  7 57  1  0
  5 53  1  0
  5 54  1  0
 49 91  1  0
 27 71  1  0
 27 72  1  0
 48 88  1  0
 48 89  1  0
 48 90  1  0
 35 77  1  0
 35 78  1  0
 35 79  1  0
 40 81  1  0
 40 82  1  0
 40 83  1  0
 13 59  1  0
 13 60  1  0
 13 61  1  0
 24 68  1  0
 24 69  1  0
 24 70  1  0
 30 73  1  0
 30 74  1  0
 30 75  1  0
 45 85  1  0
 45 86  1  0
 45 87  1  0
 19 64  1  0
 19 65  1  0
 19 66  1  0
  1 50  1  0
  1 51  1  0
  1 52  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      -6.537   2.906  -1.422  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.966   1.829  -0.552  0.00  0.00           C+0
HETATM    3  O   UNK     0      -6.386   1.537   0.558  0.00  0.00           O+0
HETATM    4  O   UNK     0      -4.912   1.238  -1.176  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.284   0.188  -0.427  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.038  -0.338  -1.197  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.586  -1.108  -2.411  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.298  -1.241  -0.341  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.062  -0.573   0.166  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.267   0.917  -0.211  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.072   1.646   0.725  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.003   3.003   0.644  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.894   3.625   1.674  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.317   3.627  -0.155  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.005   0.750  -1.540  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.971   0.303  -2.604  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.027   1.379  -2.818  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.455   2.395  -3.621  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.599   3.453  -3.724  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.545   2.451  -4.171  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.207  -1.008  -2.220  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.987  -1.153  -3.026  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.807  -1.550  -4.314  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.127  -1.630  -5.016  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.271  -1.808  -4.828  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.130  -1.188  -0.684  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.553  -0.608  -0.402  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.707   0.761  -0.779  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.910   1.306  -0.439  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.978   2.733  -0.884  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.812   0.715   0.137  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.157  -2.736  -0.377  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.206  -3.365  -1.147  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.994  -4.672  -1.480  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.165  -5.207  -2.243  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.023  -5.303  -1.230  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.305  -3.099   1.127  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.568  -2.670   1.675  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.613  -3.541   1.613  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.824  -2.925   2.244  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.589  -4.651   1.104  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.824  -2.458   1.957  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.075  -3.130   1.639  0.00  0.00           O+0
HETATM   44  C   UNK     0      -2.305  -4.303   2.292  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.607  -4.892   1.846  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.558  -4.806   3.118  0.00  0.00           O+0
HETATM   47  C   UNK     0      -1.016  -0.924   1.700  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.031  -0.089   2.529  0.00  0.00           C+0
HETATM   49  O   UNK     0      -2.308  -0.596   2.275  0.00  0.00           O+0
HETATM   50  H   UNK     0      -5.786   3.680  -1.593  0.00  0.00           H+0
HETATM   51  H   UNK     0      -7.398   3.357  -0.920  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.873   2.478  -2.370  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.002  -0.632  -0.288  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.041   0.531   0.581  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.830  -1.693  -2.935  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.057  -0.432  -3.132  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.333  -1.845  -2.094  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.324   1.450  -0.293  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.933   3.344   1.483  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.810   4.714   1.615  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.586   3.305   2.672  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.491   1.679  -1.851  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.475   0.118  -3.560  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.716   3.951  -2.759  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.297   4.193  -4.470  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.543   3.007  -4.048  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.859  -1.849  -2.477  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.772  -2.352  -4.510  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.970  -1.964  -6.045  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.595  -0.642  -5.036  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.313  -1.185  -0.942  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.803  -0.676   0.650  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.073   3.264  -0.578  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.834   3.220  -0.408  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.101   2.773  -1.969  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.803  -3.150  -0.716  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.176  -4.779  -3.248  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.095  -4.972  -1.719  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.083  -6.295  -2.316  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.236  -4.188   1.227  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.639  -3.654   2.254  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.602  -2.642   3.276  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.139  -2.053   1.666  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.625  -2.586   3.030  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.565  -5.114   0.777  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.789  -5.823   2.390  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.422  -4.197   2.063  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.108   0.978   2.297  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.271  -0.175   3.597  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.010  -0.381   2.424  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.944  -1.191   1.830  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6    4   53   54                                             
CONECT    6   15    8    7    5                                             
CONECT    7    6   55   56   57                                             
CONECT    8    9    6                                                       
CONECT    9    8   47   10   26                                             
CONECT   10   11    9   15   58                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12   59   60   61                                             
CONECT   14   12                                                            
CONECT   15    6   10   16   62                                             
CONECT   16   17   15   21   63                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   64   65   66                                             
CONECT   20   18                                                            
CONECT   21   22   26   16   67                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23   68   69   70                                             
CONECT   25   23                                                            
CONECT   26   32   21   27    9                                             
CONECT   27   28   26   71   72                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29   73   74   75                                             
CONECT   31   29                                                            
CONECT   32   37   26   33   76                                             
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34   77   78   79                                             
CONECT   36   34                                                            
CONECT   37   42   32   38   80                                             
CONECT   38   39   37                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39   81   82   83                                             
CONECT   41   39                                                            
CONECT   42   37   47   43   84                                             
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44   85   86   87                                             
CONECT   46   44                                                            
CONECT   47   42    9   49   48                                             
CONECT   48   47   88   89   90                                             
CONECT   49   47   91                                                       
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    5                                                            
CONECT   54    5                                                            
CONECT   55    7                                                            
CONECT   56    7                                                            
CONECT   57    7                                                            
CONECT   58   10                                                            
CONECT   59   13                                                            
CONECT   60   13                                                            
CONECT   61   13                                                            
CONECT   62   15                                                            
CONECT   63   16                                                            
CONECT   64   19                                                            
CONECT   65   19                                                            
CONECT   66   19                                                            
CONECT   67   21                                                            
CONECT   68   24                                                            
CONECT   69   24                                                            
CONECT   70   24                                                            
CONECT   71   27                                                            
CONECT   72   27                                                            
CONECT   73   30                                                            
CONECT   74   30                                                            
CONECT   75   30                                                            
CONECT   76   32                                                            
CONECT   77   35                                                            
CONECT   78   35                                                            
CONECT   79   35                                                            
CONECT   80   37                                                            
CONECT   81   40                                                            
CONECT   82   40                                                            
CONECT   83   40                                                            
CONECT   84   42                                                            
CONECT   85   45                                                            
CONECT   86   45                                                            
CONECT   87   45                                                            
CONECT   88   48                                                            
CONECT   89   48                                                            
CONECT   90   48                                                            
CONECT   91   49                                                            
MASTER        0    0    0    0    0    0    0    0   91    0  186    0
END

RDKit          3D

91 93  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Value	Source
[(1S,2S,3S,4R,5R,6R,7S,8R,9R,10R,12R)-3,4,5,7,8,12-Hexakis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10-dimethyl-11-oxatricyclo[7.2.1.0,]dodecan-10-yl]methyl acetic acid	Generator

Chemical Formula

C₃₁H₄₂O₁₈

Average Mass

702.6590 Da

Monoisotopic Mass

702.23711 Da

IUPAC Name

[(1S,2S,3S,4R,5R,6R,7S,8R,9R,10R,12R)-3,4,5,7,8,12-hexakis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10-dimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-10-yl]methyl acetate

Traditional Name

[(1S,2S,3S,4R,5R,6R,7S,8R,9R,10R,12R)-3,4,5,7,8,12-hexakis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10-dimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-10-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2(C([H])([H])OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]3([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]12O[C@@]3(C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C31H42O18/c1-13(32)41-11-28(9)21-22(43-15(3)34)26(47-19(7)38)30(12-42-14(2)33)27(48-20(8)39)23(44-16(4)35)25(46-18(6)37)29(10,40)31(30,49-28)24(21)45-17(5)36/h21-27,40H,11-12H2,1-10H3/t21-,22-,23+,24-,25+,26-,27+,28+,29+,30-,31+/m1/s1

InChI Key

MUWCHFQJODKQEP-HUUJPQFISA-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
Maytenus chiapensis	JEOL database	Nunez, M. J., et al, J. Nat. Prod. 66, 572 (2003)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as agarofurans. These are organic compounds containing an agarofuran moiety( a three-ring system, with core fragment oxatricyclo[7.2.1.0^{1,6}]Dodec-2-ene).

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Agarofurans

Alternative Parents

Substituents

Agarofuran
Oxepane
Cyclitol or derivatives
Monosaccharide
Cyclic alcohol
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Dialkyl ether
Ether
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organic oxide
Carbonyl group
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	1.53	ALOGPS
logP	-2.1	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	12.74	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	239.86 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	152.29 m³·mol⁻¹	ChemAxon
Polarizability	66.97 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9204074

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11028898

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nunez, M. J., et al. (2003). Nunez, M. J., et al, J. Nat. Prod. 66, 572 (2003). J. Nat. Prod..

Showing NP-Card for 1alpha,2alpha,3beta,6beta,8alpha,9alpha,12,15-octaacetoxy-4beta-hydroxydi+ (NP0026441)

MOL for NP0026441 (1alpha,2alpha,3beta,6beta,8alpha,9alpha,12,15-octaacetoxy-4beta-hydroxydi+)

3D MOL for NP0026441 (1alpha,2alpha,3beta,6beta,8alpha,9alpha,12,15-octaacetoxy-4beta-hydroxydi+)

3D SDF for NP0026441 (1alpha,2alpha,3beta,6beta,8alpha,9alpha,12,15-octaacetoxy-4beta-hydroxydi+)

3D-SDF for NP0026441 (1alpha,2alpha,3beta,6beta,8alpha,9alpha,12,15-octaacetoxy-4beta-hydroxydi+)

PDB for NP0026441 (1alpha,2alpha,3beta,6beta,8alpha,9alpha,12,15-octaacetoxy-4beta-hydroxydi+)

3D PDB for NP0026441 (1alpha,2alpha,3beta,6beta,8alpha,9alpha,12,15-octaacetoxy-4beta-hydroxydi+)

SMILES for NP0026441 (1alpha,2alpha,3beta,6beta,8alpha,9alpha,12,15-octaacetoxy-4beta-hydroxydi+)

INCHI for NP0026441 (1alpha,2alpha,3beta,6beta,8alpha,9alpha,12,15-octaacetoxy-4beta-hydroxydi+)

Structure for NP0026441 (1alpha,2alpha,3beta,6beta,8alpha,9alpha,12,15-octaacetoxy-4beta-hydroxydi+)

3D Structure for NP0026441 (1alpha,2alpha,3beta,6beta,8alpha,9alpha,12,15-octaacetoxy-4beta-hydroxydi+)