NP-MRD: Showing NP-Card for dysoxyhainic acid E (NP0038755)

You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on NP-MRD.

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 21:21:24 UTC

Updated at

2021-06-30 00:11:43 UTC

NP-MRD ID

NP0038755

Secondary Accession Numbers

None

Natural Product Identification

Common Name

dysoxyhainic acid E

Provided By

JEOL Database JEOL Logo

Description

2-[(1R,2S,5S,8S,10R,13R,17S,18R,21R)-8-[(acetyloxy)methyl]-1,2,5,8,17-pentamethyl-15-oxo-14-oxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁷,²¹]Henicos-11-en-18-yl]-2-methylpropanoic acid belongs to the class of organic compounds known as quassinoids. These are a group of compounds chemically degraded from triterpenes. According to their basic skeleton, quassinoids are categorized into five distinct groups, C-18, C-19, C-20, C-22 and C-25 types. The C-20 quassinoids can be further classified into two types, tetracyclic and the pentacyclic. The tetracyclic variety does not have oxygenation at C-20, while the pentacyclic quassinoids possess additional oxygenation at C-20 that allows for the formation of an additional ring. dysoxyhainic acid E is found in Dysoxylum hainanense. dysoxyhainic acid E was first documented in 2009 (He, X.-F., et al.). Based on a literature review very few articles have been published on 2-[(1R,2S,5S,8S,10R,13R,17S,18R,21R)-8-[(acetyloxy)methyl]-1,2,5,8,17-pentamethyl-15-oxo-14-oxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁷,²¹]Henicos-11-en-18-yl]-2-methylpropanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123213D          

 86 90  0  0  0  0            999 V2000
   -2.6466   -4.1366   -5.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9841   -2.9355   -5.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4280   -2.2992   -6.6417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8264   -2.6636   -5.0355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1151   -1.5170   -5.5272 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1504   -1.2704   -4.6663 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0729   -2.5035   -4.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206   -0.0310   -5.1626 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1588    1.2736   -4.9432 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6768    1.5113   -3.4864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3687    2.6552   -3.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8673    1.9514   -2.6026 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4529    2.2437   -1.1548 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7178    1.0712   -0.4370 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8133    0.0210   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2856    0.3669   -1.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.1339   -0.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9550   -0.0541    0.4843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4626   -1.3460    0.8400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7264   -1.6596    2.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4818   -2.5893    2.3988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9608   -0.9373    3.2171 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5199    0.5238    2.9254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7882    1.3966    3.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846    1.0232    3.9298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6878    1.2045    5.4814 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6498    1.2932    6.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4663    2.4902    5.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4340    0.0169    6.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5693    0.0185    6.5246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7196   -1.1262    6.0690 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2794    2.3089    3.3585 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9300    2.0728    1.9982 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0595    1.6047    0.9057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9751    2.8112    0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992    0.4215    1.4815 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0209    0.2371   -2.8834 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7997   -1.0654   -3.1758 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5744   -4.3470   -5.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8895   -3.9400   -4.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9887   -5.0049   -5.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1747   -1.7010   -6.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7872   -0.6532   -5.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3412   -2.6949   -5.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0047   -2.3580   -4.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5928   -3.4058   -4.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8901    0.0346   -4.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484   -0.1341   -6.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935    2.1099   -5.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2988    1.2866   -5.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1843    2.3975   -4.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0897    3.5813   -3.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8316    2.8717   -2.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3223    2.8598   -3.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6582    1.1938   -2.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3508    2.5199   -0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8435    3.1488   -1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5439    0.4063    0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192   -0.2604   -0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3959   -0.9067    0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1379   -0.6178   -1.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8125    0.6242    0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125   -0.9713    4.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0829   -1.5609    3.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5162    1.2130    2.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5717    2.4652    3.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3243    1.1785    3.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3876    0.2388    3.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3432    0.4955    5.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4776    1.1919    7.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1596    2.2497    6.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5939    2.5767    6.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4722    2.5101    5.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9430    3.3939    5.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3178   -1.7851    6.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4407    3.1297    3.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729    2.6582    4.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7126    1.3303    2.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4419    2.9892    1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6648    3.0722    1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5833    2.6278   -0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924    3.7204    0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1826   -0.4067    1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9454    0.1249   -3.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368   -1.0787   -2.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256   -1.9244   -2.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 84  1  6  0  0  0
 33 34  1  0  0  0  0
 23 22  1  0  0  0  0
 22 20  1  0  0  0  0
 25 68  1  1  0  0  0
 20 19  1  0  0  0  0
 25 23  1  0  0  0  0
 20 21  2  0  0  0  0
 23 24  1  6  0  0  0
 25 26  1  0  0  0  0
 36 34  1  0  0  0  0
 26 29  1  1  0  0  0
 36 18  1  0  0  0  0
 29 31  1  0  0  0  0
 36 83  1  1  0  0  0
 29 30  2  0  0  0  0
 16 14  1  0  0  0  0
 26 27  1  0  0  0  0
 34 14  1  0  0  0  0
 26 28  1  0  0  0  0
 18 19  1  0  0  0  0
 37 10  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 23 36  1  0  0  0  0
 16 37  1  0  0  0  0
 14 13  1  0  0  0  0
 13 12  1  0  0  0  0
 37 38  1  0  0  0  0
 10  9  1  0  0  0  0
  9  8  1  0  0  0  0
  8  6  1  0  0  0  0
  6 38  1  0  0  0  0
 12 10  1  0  0  0  0
  6  5  1  6  0  0  0
 14 15  1  1  0  0  0
  6  7  1  0  0  0  0
 34 35  1  6  0  0  0
  5  4  1  0  0  0  0
 25 32  1  0  0  0  0
  4  2  1  0  0  0  0
 10 11  1  6  0  0  0
  2  1  1  0  0  0  0
 32 33  1  0  0  0  0
  2  3  2  0  0  0  0
 17 61  1  0  0  0  0
 18 62  1  6  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 15 58  1  0  0  0  0
 15 59  1  0  0  0  0
 15 60  1  0  0  0  0
 13 56  1  0  0  0  0
 13 57  1  0  0  0  0
 12 54  1  0  0  0  0
 12 55  1  0  0  0  0
 35 80  1  0  0  0  0
 35 81  1  0  0  0  0
 35 82  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 31 75  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
 38 85  1  0  0  0  0
 38 86  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  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

     RDKit          3D

 86 90  0  0  0  0  0  0  0  0999 V2000
   -2.6466   -4.1366   -5.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9841   -2.9355   -5.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4280   -2.2992   -6.6417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8264   -2.6636   -5.0355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1151   -1.5170   -5.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504   -1.2704   -4.6663 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0729   -2.5035   -4.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206   -0.0310   -5.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588    1.2736   -4.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6768    1.5113   -3.4864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3687    2.6552   -3.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8673    1.9514   -2.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4529    2.2437   -1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7178    1.0712   -0.4370 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8133    0.0210   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2856    0.3669   -1.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.1339   -0.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9550   -0.0541    0.4843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4626   -1.3460    0.8400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7264   -1.6596    2.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4818   -2.5893    2.3988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9608   -0.9373    3.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5199    0.5238    2.9254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7882    1.3966    3.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846    1.0232    3.9298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6878    1.2045    5.4814 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6498    1.2932    6.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4663    2.4902    5.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4340    0.0169    6.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5693    0.0185    6.5246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7196   -1.1262    6.0690 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2794    2.3089    3.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300    2.0728    1.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595    1.6047    0.9057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9751    2.8112    0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992    0.4215    1.4815 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0209    0.2371   -2.8834 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7997   -1.0654   -3.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744   -4.3470   -5.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8895   -3.9400   -4.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9887   -5.0049   -5.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1747   -1.7010   -6.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7872   -0.6532   -5.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3412   -2.6949   -5.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0047   -2.3580   -4.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5928   -3.4058   -4.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8901    0.0346   -4.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484   -0.1341   -6.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935    2.1099   -5.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2988    1.2866   -5.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1843    2.3975   -4.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0897    3.5813   -3.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8316    2.8717   -2.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3223    2.8598   -3.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6582    1.1938   -2.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3508    2.5199   -0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8435    3.1488   -1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5439    0.4063    0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192   -0.2604   -0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3959   -0.9067    0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1379   -0.6178   -1.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8125    0.6242    0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125   -0.9713    4.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0829   -1.5609    3.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5162    1.2130    2.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5717    2.4652    3.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3243    1.1785    3.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3876    0.2388    3.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3432    0.4955    5.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4776    1.1919    7.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1596    2.2497    6.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5939    2.5767    6.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4722    2.5101    5.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9430    3.3939    5.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3178   -1.7851    6.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4407    3.1297    3.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729    2.6582    4.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7126    1.3303    2.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4419    2.9892    1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6648    3.0722    1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5833    2.6278   -0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924    3.7204    0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1826   -0.4067    1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9454    0.1249   -3.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368   -1.0787   -2.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256   -1.9244   -2.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 84  1  6
 33 34  1  0
 23 22  1  0
 22 20  1  0
 25 68  1  1
 20 19  1  0
 25 23  1  0
 20 21  2  0
 23 24  1  6
 25 26  1  0
 36 34  1  0
 26 29  1  1
 36 18  1  0
 29 31  1  0
 36 83  1  1
 29 30  2  0
 16 14  1  0
 26 27  1  0
 34 14  1  0
 26 28  1  0
 18 19  1  0
 37 10  1  0
 16 17  2  0
 17 18  1  0
 23 36  1  0
 16 37  1  0
 14 13  1  0
 13 12  1  0
 37 38  1  0
 10  9  1  0
  9  8  1  0
  8  6  1  0
  6 38  1  0
 12 10  1  0
  6  5  1  6
 14 15  1  1
  6  7  1  0
 34 35  1  6
  5  4  1  0
 25 32  1  0
  4  2  1  0
 10 11  1  6
  2  1  1  0
 32 33  1  0
  2  3  2  0
 17 61  1  0
 18 62  1  6
 32 76  1  0
 32 77  1  0
 33 78  1  0
 33 79  1  0
 24 65  1  0
 24 66  1  0
 24 67  1  0
 15 58  1  0
 15 59  1  0
 15 60  1  0
 13 56  1  0
 13 57  1  0
 12 54  1  0
 12 55  1  0
 35 80  1  0
 35 81  1  0
 35 82  1  0
 11 51  1  0
 11 52  1  0
 11 53  1  0
 22 63  1  0
 22 64  1  0
 31 75  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
  9 49  1  0
  9 50  1  0
  8 47  1  0
  8 48  1  0
 38 85  1  0
 38 86  1  0
  5 42  1  0
  5 43  1  0
  7 44  1  0
  7 45  1  0
  7 46  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
M  END


  Mrv1652306202123213D          

 86 90  0  0  0  0            999 V2000
   -2.6466   -4.1366   -5.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9841   -2.9355   -5.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4280   -2.2992   -6.6417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8264   -2.6636   -5.0355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1151   -1.5170   -5.5272 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1504   -1.2704   -4.6663 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0729   -2.5035   -4.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206   -0.0310   -5.1626 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1588    1.2736   -4.9432 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6768    1.5113   -3.4864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3687    2.6552   -3.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8673    1.9514   -2.6026 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4529    2.2437   -1.1548 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7178    1.0712   -0.4370 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8133    0.0210   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2856    0.3669   -1.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.1339   -0.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9550   -0.0541    0.4843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4626   -1.3460    0.8400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7264   -1.6596    2.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4818   -2.5893    2.3988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9608   -0.9373    3.2171 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5199    0.5238    2.9254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7882    1.3966    3.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846    1.0232    3.9298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6878    1.2045    5.4814 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6498    1.2932    6.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4663    2.4902    5.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4340    0.0169    6.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5693    0.0185    6.5246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7196   -1.1262    6.0690 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2794    2.3089    3.3585 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9300    2.0728    1.9982 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0595    1.6047    0.9057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9751    2.8112    0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992    0.4215    1.4815 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0209    0.2371   -2.8834 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7997   -1.0654   -3.1758 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5744   -4.3470   -5.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8895   -3.9400   -4.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9887   -5.0049   -5.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1747   -1.7010   -6.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7872   -0.6532   -5.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3412   -2.6949   -5.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0047   -2.3580   -4.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5928   -3.4058   -4.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8901    0.0346   -4.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484   -0.1341   -6.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935    2.1099   -5.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2988    1.2866   -5.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1843    2.3975   -4.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0897    3.5813   -3.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8316    2.8717   -2.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3223    2.8598   -3.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6582    1.1938   -2.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3508    2.5199   -0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8435    3.1488   -1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5439    0.4063    0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192   -0.2604   -0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3959   -0.9067    0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1379   -0.6178   -1.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8125    0.6242    0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125   -0.9713    4.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0829   -1.5609    3.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5162    1.2130    2.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5717    2.4652    3.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3243    1.1785    3.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3876    0.2388    3.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3432    0.4955    5.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4776    1.1919    7.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1596    2.2497    6.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5939    2.5767    6.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4722    2.5101    5.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9430    3.3939    5.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3178   -1.7851    6.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4407    3.1297    3.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729    2.6582    4.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7126    1.3303    2.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4419    2.9892    1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6648    3.0722    1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5833    2.6278   -0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924    3.7204    0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1826   -0.4067    1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9454    0.1249   -3.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368   -1.0787   -2.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256   -1.9244   -2.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 84  1  6  0  0  0
 33 34  1  0  0  0  0
 23 22  1  0  0  0  0
 22 20  1  0  0  0  0
 25 68  1  1  0  0  0
 20 19  1  0  0  0  0
 25 23  1  0  0  0  0
 20 21  2  0  0  0  0
 23 24  1  6  0  0  0
 25 26  1  0  0  0  0
 36 34  1  0  0  0  0
 26 29  1  1  0  0  0
 36 18  1  0  0  0  0
 29 31  1  0  0  0  0
 36 83  1  1  0  0  0
 29 30  2  0  0  0  0
 16 14  1  0  0  0  0
 26 27  1  0  0  0  0
 34 14  1  0  0  0  0
 26 28  1  0  0  0  0
 18 19  1  0  0  0  0
 37 10  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 23 36  1  0  0  0  0
 16 37  1  0  0  0  0
 14 13  1  0  0  0  0
 13 12  1  0  0  0  0
 37 38  1  0  0  0  0
 10  9  1  0  0  0  0
  9  8  1  0  0  0  0
  8  6  1  0  0  0  0
  6 38  1  0  0  0  0
 12 10  1  0  0  0  0
  6  5  1  6  0  0  0
 14 15  1  1  0  0  0
  6  7  1  0  0  0  0
 34 35  1  6  0  0  0
  5  4  1  0  0  0  0
 25 32  1  0  0  0  0
  4  2  1  0  0  0  0
 10 11  1  6  0  0  0
  2  1  1  0  0  0  0
 32 33  1  0  0  0  0
  2  3  2  0  0  0  0
 17 61  1  0  0  0  0
 18 62  1  6  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 15 58  1  0  0  0  0
 15 59  1  0  0  0  0
 15 60  1  0  0  0  0
 13 56  1  0  0  0  0
 13 57  1  0  0  0  0
 12 54  1  0  0  0  0
 12 55  1  0  0  0  0
 35 80  1  0  0  0  0
 35 81  1  0  0  0  0
 35 82  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 31 75  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
 38 85  1  0  0  0  0
 38 86  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  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>
NP0038755

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]3([H])[C@]([H])(OC(=O)C([H])([H])[C@@]13C([H])([H])[H])C([H])=C1[C@]3([H])C([H])([H])[C@@](C([H])([H])[H])(C([H])([H])OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]21C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H48O6/c1-19(33)37-18-28(4)11-12-29(5)13-14-31(7)20(21(29)16-28)15-22-25-30(6,17-24(34)38-22)23(9-10-32(25,31)8)27(2,3)26(35)36/h15,21-23,25H,9-14,16-18H2,1-8H3,(H,35,36)/t21-,22+,23-,25+,28-,29+,30-,31+,32+/m0/s1

> <INCHI_KEY>
NOTDWVICELJTJZ-RUQDLUBJSA-N

> <FORMULA>
C32H48O6

> <MOLECULAR_WEIGHT>
528.73

> <EXACT_MASS>
528.345089266

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
59.89144460371822

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1R,2S,5S,8S,10R,13R,17S,18R,21R)-8-[(acetyloxy)methyl]-1,2,5,8,17-pentamethyl-15-oxo-14-oxapentacyclo[11.7.1.0^{2,11}.0^{5,10}.0^{17,21}]henicos-11-en-18-yl]-2-methylpropanoic acid

> <ALOGPS_LOGP>
5.82

> <JCHEM_LOGP>
5.641096679333334

> <ALOGPS_LOGS>
-5.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.437951647724742

> <JCHEM_PKA_STRONGEST_BASIC>
-6.724890915405707

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
144.4491

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.99e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1R,2S,5S,8S,10R,13R,17S,18R,21R)-8-[(acetyloxy)methyl]-1,2,5,8,17-pentamethyl-15-oxo-14-oxapentacyclo[11.7.1.0^{2,11}.0^{5,10}.0^{17,21}]henicos-11-en-18-yl]-2-methylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 86 90  0  0  0  0  0  0  0  0999 V2000
   -2.6466   -4.1366   -5.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9841   -2.9355   -5.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4280   -2.2992   -6.6417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8264   -2.6636   -5.0355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1151   -1.5170   -5.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504   -1.2704   -4.6663 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0729   -2.5035   -4.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206   -0.0310   -5.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588    1.2736   -4.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6768    1.5113   -3.4864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3687    2.6552   -3.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8673    1.9514   -2.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4529    2.2437   -1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7178    1.0712   -0.4370 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8133    0.0210   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2856    0.3669   -1.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.1339   -0.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9550   -0.0541    0.4843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4626   -1.3460    0.8400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7264   -1.6596    2.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4818   -2.5893    2.3988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9608   -0.9373    3.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5199    0.5238    2.9254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7882    1.3966    3.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846    1.0232    3.9298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6878    1.2045    5.4814 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6498    1.2932    6.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4663    2.4902    5.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4340    0.0169    6.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5693    0.0185    6.5246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7196   -1.1262    6.0690 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2794    2.3089    3.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300    2.0728    1.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595    1.6047    0.9057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9751    2.8112    0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992    0.4215    1.4815 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0209    0.2371   -2.8834 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7997   -1.0654   -3.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744   -4.3470   -5.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8895   -3.9400   -4.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9887   -5.0049   -5.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1747   -1.7010   -6.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7872   -0.6532   -5.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3412   -2.6949   -5.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0047   -2.3580   -4.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5928   -3.4058   -4.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8901    0.0346   -4.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484   -0.1341   -6.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935    2.1099   -5.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2988    1.2866   -5.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1843    2.3975   -4.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0897    3.5813   -3.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8316    2.8717   -2.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3223    2.8598   -3.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6582    1.1938   -2.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3508    2.5199   -0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8435    3.1488   -1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5439    0.4063    0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192   -0.2604   -0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3959   -0.9067    0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1379   -0.6178   -1.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8125    0.6242    0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125   -0.9713    4.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0829   -1.5609    3.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5162    1.2130    2.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5717    2.4652    3.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3243    1.1785    3.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3876    0.2388    3.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3432    0.4955    5.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4776    1.1919    7.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1596    2.2497    6.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5939    2.5767    6.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4722    2.5101    5.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9430    3.3939    5.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3178   -1.7851    6.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4407    3.1297    3.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729    2.6582    4.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7126    1.3303    2.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4419    2.9892    1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6648    3.0722    1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5833    2.6278   -0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924    3.7204    0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1826   -0.4067    1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9454    0.1249   -3.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368   -1.0787   -2.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256   -1.9244   -2.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 84  1  6
 33 34  1  0
 23 22  1  0
 22 20  1  0
 25 68  1  1
 20 19  1  0
 25 23  1  0
 20 21  2  0
 23 24  1  6
 25 26  1  0
 36 34  1  0
 26 29  1  1
 36 18  1  0
 29 31  1  0
 36 83  1  1
 29 30  2  0
 16 14  1  0
 26 27  1  0
 34 14  1  0
 26 28  1  0
 18 19  1  0
 37 10  1  0
 16 17  2  0
 17 18  1  0
 23 36  1  0
 16 37  1  0
 14 13  1  0
 13 12  1  0
 37 38  1  0
 10  9  1  0
  9  8  1  0
  8  6  1  0
  6 38  1  0
 12 10  1  0
  6  5  1  6
 14 15  1  1
  6  7  1  0
 34 35  1  6
  5  4  1  0
 25 32  1  0
  4  2  1  0
 10 11  1  6
  2  1  1  0
 32 33  1  0
  2  3  2  0
 17 61  1  0
 18 62  1  6
 32 76  1  0
 32 77  1  0
 33 78  1  0
 33 79  1  0
 24 65  1  0
 24 66  1  0
 24 67  1  0
 15 58  1  0
 15 59  1  0
 15 60  1  0
 13 56  1  0
 13 57  1  0
 12 54  1  0
 12 55  1  0
 35 80  1  0
 35 81  1  0
 35 82  1  0
 11 51  1  0
 11 52  1  0
 11 53  1  0
 22 63  1  0
 22 64  1  0
 31 75  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
  9 49  1  0
  9 50  1  0
  8 47  1  0
  8 48  1  0
 38 85  1  0
 38 86  1  0
  5 42  1  0
  5 43  1  0
  7 44  1  0
  7 45  1  0
  7 46  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.647  -4.137  -5.095  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.984  -2.936  -5.697  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.428  -2.299  -6.642  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.826  -2.664  -5.035  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.115  -1.517  -5.527  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.150  -1.270  -4.666  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.073  -2.503  -4.785  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.921  -0.031  -5.163  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.159   1.274  -4.943  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.677   1.511  -3.486  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.369   2.655  -3.560  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.867   1.951  -2.603  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.453   2.244  -1.155  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.718   1.071  -0.437  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.813   0.021  -0.076  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.286   0.367  -1.384  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.453  -0.134  -0.927  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.955  -0.054   0.484  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.463  -1.346   0.840  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.726  -1.660   2.125  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.482  -2.589   2.399  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.961  -0.937   3.217  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.520   0.524   2.925  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.788   1.397   3.042  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.385   1.023   3.930  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.688   1.204   5.481  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.650   1.293   6.273  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.466   2.490   5.837  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.434   0.017   6.078  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.569   0.019   6.525  0.00  0.00           O+0
HETATM   31  O   UNK     0      -0.720  -1.126   6.069  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.279   2.309   3.358  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.930   2.073   1.998  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.060   1.605   0.906  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.975   2.811   0.546  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.899   0.422   1.482  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.021   0.237  -2.883  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.800  -1.065  -3.176  0.00  0.00           C+0
HETATM   39  H   UNK     0      -3.574  -4.347  -5.635  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.890  -3.940  -4.048  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.989  -5.005  -5.182  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.175  -1.701  -6.570  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.787  -0.653  -5.506  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.341  -2.695  -5.830  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.005  -2.358  -4.226  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.593  -3.406  -4.391  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.890   0.035  -4.652  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.148  -0.134  -6.231  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.794   2.110  -5.265  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.299   1.287  -5.625  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.184   2.397  -4.246  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.090   3.581  -3.925  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.832   2.872  -2.595  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.322   2.860  -3.019  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.658   1.194  -2.613  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.351   2.520  -0.587  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.844   3.149  -1.177  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.544   0.406   0.639  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.419  -0.260  -0.938  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.396  -0.907   0.327  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.138  -0.618  -1.623  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.813   0.624   0.442  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.612  -0.971   4.095  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.083  -1.561   3.428  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.516   1.213   2.249  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.572   2.465   3.051  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.324   1.179   3.972  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.388   0.239   3.884  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.343   0.496   5.983  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.478   1.192   7.352  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.160   2.250   6.121  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.594   2.577   6.923  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.472   2.510   5.416  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.943   3.394   5.509  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.318  -1.785   6.483  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.441   3.130   3.291  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.073   2.658   4.026  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.713   1.330   2.170  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.442   2.989   1.681  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.665   3.072   1.345  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.583   2.628  -0.344  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.392   3.720   0.365  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.183  -0.407   1.587  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.945   0.125  -3.397  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.737  -1.079  -2.616  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.226  -1.924  -2.804  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6    4   42   43                                             
CONECT    6    8   38    5    7                                             
CONECT    7    6   44   45   46                                             
CONECT    8    9    6   47   48                                             
CONECT    9   10    8   49   50                                             
CONECT   10   37    9   12   11                                             
CONECT   11   10   51   52   53                                             
CONECT   12   13   10   54   55                                             
CONECT   13   14   12   56   57                                             
CONECT   14   16   34   13   15                                             
CONECT   15   14   58   59   60                                             
CONECT   16   14   17   37                                                  
CONECT   17   16   18   61                                                  
CONECT   18   36   19   17   62                                             
CONECT   19   20   18                                                       
CONECT   20   22   19   21                                                  
CONECT   21   20                                                            
CONECT   22   23   20   63   64                                             
CONECT   23   22   25   24   36                                             
CONECT   24   23   65   66   67                                             
CONECT   25   68   23   26   32                                             
CONECT   26   25   29   27   28                                             
CONECT   27   26   69   70   71                                             
CONECT   28   26   72   73   74                                             
CONECT   29   26   31   30                                                  
CONECT   30   29                                                            
CONECT   31   29   75                                                       
CONECT   32   25   33   76   77                                             
CONECT   33   34   32   78   79                                             
CONECT   34   33   36   14   35                                             
CONECT   35   34   80   81   82                                             
CONECT   36   34   18   83   23                                             
CONECT   37   84   10   16   38                                             
CONECT   38   37    6   85   86                                             
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    5                                                            
CONECT   43    5                                                            
CONECT   44    7                                                            
CONECT   45    7                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50    9                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   11                                                            
CONECT   54   12                                                            
CONECT   55   12                                                            
CONECT   56   13                                                            
CONECT   57   13                                                            
CONECT   58   15                                                            
CONECT   59   15                                                            
CONECT   60   15                                                            
CONECT   61   17                                                            
CONECT   62   18                                                            
CONECT   63   22                                                            
CONECT   64   22                                                            
CONECT   65   24                                                            
CONECT   66   24                                                            
CONECT   67   24                                                            
CONECT   68   25                                                            
CONECT   69   27                                                            
CONECT   70   27                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   31                                                            
CONECT   76   32                                                            
CONECT   77   32                                                            
CONECT   78   33                                                            
CONECT   79   33                                                            
CONECT   80   35                                                            
CONECT   81   35                                                            
CONECT   82   35                                                            
CONECT   83   36                                                            
CONECT   84   37                                                            
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
   -2.6466   -4.1366   -5.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9841   -2.9355   -5.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4280   -2.2992   -6.6417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8264   -2.6636   -5.0355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1151   -1.5170   -5.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504   -1.2704   -4.6663 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0729   -2.5035   -4.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206   -0.0310   -5.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588    1.2736   -4.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6768    1.5113   -3.4864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3687    2.6552   -3.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8673    1.9514   -2.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4529    2.2437   -1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7178    1.0712   -0.4370 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8133    0.0210   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2856    0.3669   -1.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.1339   -0.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9550   -0.0541    0.4843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4626   -1.3460    0.8400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7264   -1.6596    2.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4818   -2.5893    2.3988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9608   -0.9373    3.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5199    0.5238    2.9254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7882    1.3966    3.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846    1.0232    3.9298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6878    1.2045    5.4814 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6498    1.2932    6.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4663    2.4902    5.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4340    0.0169    6.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5693    0.0185    6.5246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7196   -1.1262    6.0690 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2794    2.3089    3.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300    2.0728    1.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595    1.6047    0.9057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9751    2.8112    0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992    0.4215    1.4815 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0209    0.2371   -2.8834 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7997   -1.0654   -3.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744   -4.3470   -5.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8895   -3.9400   -4.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9887   -5.0049   -5.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1747   -1.7010   -6.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7872   -0.6532   -5.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3412   -2.6949   -5.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0047   -2.3580   -4.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5928   -3.4058   -4.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8901    0.0346   -4.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484   -0.1341   -6.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935    2.1099   -5.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2988    1.2866   -5.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1843    2.3975   -4.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0897    3.5813   -3.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8316    2.8717   -2.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3223    2.8598   -3.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6582    1.1938   -2.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3508    2.5199   -0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8435    3.1488   -1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5439    0.4063    0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192   -0.2604   -0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3959   -0.9067    0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1379   -0.6178   -1.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8125    0.6242    0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125   -0.9713    4.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0829   -1.5609    3.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5162    1.2130    2.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5717    2.4652    3.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3243    1.1785    3.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3876    0.2388    3.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3432    0.4955    5.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4776    1.1919    7.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1596    2.2497    6.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5939    2.5767    6.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4722    2.5101    5.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9430    3.3939    5.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3178   -1.7851    6.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4407    3.1297    3.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729    2.6582    4.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7126    1.3303    2.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4419    2.9892    1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6648    3.0722    1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5833    2.6278   -0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924    3.7204    0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1826   -0.4067    1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9454    0.1249   -3.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368   -1.0787   -2.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256   -1.9244   -2.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 84  1  6
 33 34  1  0
 23 22  1  0
 22 20  1  0
 25 68  1  1
 20 19  1  0
 25 23  1  0
 20 21  2  0
 23 24  1  6
 25 26  1  0
 36 34  1  0
 26 29  1  1
 36 18  1  0
 29 31  1  0
 36 83  1  1
 29 30  2  0
 16 14  1  0
 26 27  1  0
 34 14  1  0
 26 28  1  0
 18 19  1  0
 37 10  1  0
 16 17  2  0
 17 18  1  0
 23 36  1  0
 16 37  1  0
 14 13  1  0
 13 12  1  0
 37 38  1  0
 10  9  1  0
  9  8  1  0
  8  6  1  0
  6 38  1  0
 12 10  1  0
  6  5  1  6
 14 15  1  1
  6  7  1  0
 34 35  1  6
  5  4  1  0
 25 32  1  0
  4  2  1  0
 10 11  1  6
  2  1  1  0
 32 33  1  0
  2  3  2  0
 17 61  1  0
 18 62  1  6
 32 76  1  0
 32 77  1  0
 33 78  1  0
 33 79  1  0
 24 65  1  0
 24 66  1  0
 24 67  1  0
 15 58  1  0
 15 59  1  0
 15 60  1  0
 13 56  1  0
 13 57  1  0
 12 54  1  0
 12 55  1  0
 35 80  1  0
 35 81  1  0
 35 82  1  0
 11 51  1  0
 11 52  1  0
 11 53  1  0
 22 63  1  0
 22 64  1  0
 31 75  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
  9 49  1  0
  9 50  1  0
  8 47  1  0
  8 48  1  0
 38 85  1  0
 38 86  1  0
  5 42  1  0
  5 43  1  0
  7 44  1  0
  7 45  1  0
  7 46  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
M  END

View in JSmol

Synonyms

Value	Source
2-[(1R,2S,5S,8S,10R,13R,17S,18R,21R)-8-[(Acetyloxy)methyl]-1,2,5,8,17-pentamethyl-15-oxo-14-oxapentacyclo[11.7.1.0,.0,.0,]henicos-11-en-18-yl]-2-methylpropanoate	Generator

Chemical Formula

C₃₂H₄₈O₆

Average Mass

528.7300 Da

Monoisotopic Mass

528.34509 Da

IUPAC Name

2-[(1R,2S,5S,8S,10R,13R,17S,18R,21R)-8-[(acetyloxy)methyl]-1,2,5,8,17-pentamethyl-15-oxo-14-oxapentacyclo[11.7.1.0^{2,11}.0^{5,10}.0^{17,21}]henicos-11-en-18-yl]-2-methylpropanoic acid

Traditional Name

2-[(1R,2S,5S,8S,10R,13R,17S,18R,21R)-8-[(acetyloxy)methyl]-1,2,5,8,17-pentamethyl-15-oxo-14-oxapentacyclo[11.7.1.0^{2,11}.0^{5,10}.0^{17,21}]henicos-11-en-18-yl]-2-methylpropanoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]3([H])[C@]([H])(OC(=O)C([H])([H])[C@@]13C([H])([H])[H])C([H])=C1[C@]3([H])C([H])([H])[C@@](C([H])([H])[H])(C([H])([H])OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]21C([H])([H])[H]

InChI Identifier

InChI=1S/C32H48O6/c1-19(33)37-18-28(4)11-12-29(5)13-14-31(7)20(21(29)16-28)15-22-25-30(6,17-24(34)38-22)23(9-10-32(25,31)8)27(2,3)26(35)36/h15,21-23,25H,9-14,16-18H2,1-8H3,(H,35,36)/t21-,22+,23-,25+,28-,29+,30-,31+,32+/m0/s1

InChI Key

NOTDWVICELJTJZ-RUQDLUBJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Dysoxylum hainanense	JEOL database	He, X.-F., et al, EurJ. Org. Chem. 2009, 4818

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quassinoids. These are a group of compounds chemically degraded from triterpenes. According to their basic skeleton, quassinoids are categorized into five distinct groups, C-18, C-19, C-20, C-22 and C-25 types. The C-20 quassinoids can be further classified into two types, tetracyclic and the pentacyclic. The tetracyclic variety does not have oxygenation at C-20, while the pentacyclic quassinoids possess additional oxygenation at C-20 that allows for the formation of an additional ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Quassinoids

Alternative Parents

Substituents

Quassinoid
Naphthopyran
Naphthalene
Tricarboxylic acid or derivatives
Delta_valerolactone
Delta valerolactone
Pyran
Oxane
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	5.82	ALOGPS
logP	5.64	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	4.44	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	144.45 m³·mol⁻¹	ChemAxon
Polarizability	59.89 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44477754

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

He, X.-F., et al. (2009). He, X.-F., et al, EurJ. Org. Chem. 2009, 4818. Eur. J. Org. Chem..

Showing NP-Card for dysoxyhainic acid E (NP0038755)

MOL for NP0038755 (dysoxyhainic acid E)

3D MOL for NP0038755 (dysoxyhainic acid E)

3D SDF for NP0038755 (dysoxyhainic acid E)

3D-SDF for NP0038755 (dysoxyhainic acid E)

PDB for NP0038755 (dysoxyhainic acid E)

3D PDB for NP0038755 (dysoxyhainic acid E)

SMILES for NP0038755 (dysoxyhainic acid E)

INCHI for NP0038755 (dysoxyhainic acid E)

Structure for NP0038755 (dysoxyhainic acid E)

3D Structure for NP0038755 (dysoxyhainic acid E)