NP-MRD: Showing NP-Card for Astrakurkurol (NP0011017)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-01-05 20:47:42 UTC

Updated at

2021-07-15 17:07:44 UTC

NP-MRD ID

NP0011017

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Astrakurkurol

Provided By

NPAtlas

Description

Astrakurkurol is found in Astraeus hygrometricus. It was first documented in 2012 (PMID: 22899612). Based on a literature review very few articles have been published on Astrakurkurol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121353D          

 92 96  0  0  0  0            999 V2000
   -7.0762    2.5215   -0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7173    1.1572   -0.9786 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7642    0.2019   -0.7442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1472    0.3063    0.5059 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8427    0.6341    0.4700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9002   -0.4053    0.3879 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2670   -1.1557   -0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5764    0.2530    0.4048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4978    1.0725    1.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3645   -0.5454    0.1960 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3269   -1.1929   -1.1496 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0911   -0.9997   -1.7044 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8502   -0.8236   -0.4263 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8890   -2.1258    0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918   -0.2137   -0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7209    0.3559    0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9780    0.5071    1.7204 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4934    0.4323    1.6047 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0700    0.2062    0.2571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0501    1.4425   -0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1360    0.8344    0.2946 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0923    2.0670   -0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8215    1.0485    1.6026 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2141    1.5660    1.3719 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9109    0.9767    0.1994 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0998    1.9042   -0.8486 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3159   -0.3055   -0.2956 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8383   -1.4138    0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9666   -0.5792   -1.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433   -0.3260   -0.3978 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3472   -0.4958   -1.8219 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8668   -0.2638   -1.9417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1172   -1.3133    1.5817 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5030   -1.8813    1.5660 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5629   -0.8412    1.3579 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7804   -1.5291    0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2809    2.9452    0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4776    3.1829   -1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9928    2.4036   -1.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6027    1.0757   -0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0847    1.0037   -2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6704    1.2150    0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2534   -0.5082   -1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3231   -1.5774   -0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6811   -2.0528   -1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6052    1.0551   -0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0736    2.0764    1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0697    0.4918    2.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5577    1.2694    1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2339   -1.3406    1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9621   -0.6650   -1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -2.2945   -1.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4413   -1.9149   -2.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1704   -0.1600   -2.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2177   -2.8998   -0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9278   -2.5559    0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129   -2.0641    1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3194    1.5122    2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3631   -0.1985    2.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1082    1.3789    2.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498   -0.3580    2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8441    1.4004   -1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9089    1.5254   -1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953    2.3543    0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    2.4753   -0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587    2.9137   -0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4400    1.9156   -1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3059    1.8313    2.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    0.1074    2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7679    1.4054    2.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1952    2.6790    1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9616    0.7280    0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9780    2.3507   -0.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6306   -2.0045    0.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1792   -1.0227    1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9981   -2.1353    0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8840    0.2769   -2.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6734   -1.5447   -2.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0674   -0.6691   -1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786   -1.2462    0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8601    0.1644   -2.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6343   -1.5426   -2.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160    0.6121   -2.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4442   -1.1466   -2.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0038   -0.6854    2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4244   -2.1795    1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6715   -2.3231    2.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6363   -2.7441    0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9192   -0.4841    2.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7031   -1.4281   -0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7239   -1.0565    1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7465   -2.6237    0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 16 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  6 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35  4  1  0  0  0  0
 19 10  1  0  0  0  0
 30 21  1  0  0  0  0
 19 13  1  0  0  0  0
 32 15  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  2 40  1  0  0  0  0
  2 41  1  0  0  0  0
  4 42  1  1  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  8 46  1  6  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
 10 50  1  1  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 18 60  1  0  0  0  0
 18 61  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 22 67  1  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 24 70  1  0  0  0  0
 24 71  1  0  0  0  0
 25 72  1  1  0  0  0
 26 73  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 29 77  1  0  0  0  0
 29 78  1  0  0  0  0
 29 79  1  0  0  0  0
 30 80  1  1  0  0  0
 31 81  1  0  0  0  0
 31 82  1  0  0  0  0
 32 83  1  0  0  0  0
 32 84  1  0  0  0  0
 33 85  1  0  0  0  0
 33 86  1  0  0  0  0
 34 87  1  0  0  0  0
 34 88  1  0  0  0  0
 35 89  1  1  0  0  0
 36 90  1  0  0  0  0
 36 91  1  0  0  0  0
 36 92  1  0  0  0  0
M  END

     RDKit          3D

 92 96  0  0  0  0  0  0  0  0999 V2000
   -7.0762    2.5215   -0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7173    1.1572   -0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7642    0.2019   -0.7442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1472    0.3063    0.5059 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8427    0.6341    0.4700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9002   -0.4053    0.3879 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2670   -1.1557   -0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5764    0.2530    0.4048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4978    1.0725    1.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3645   -0.5454    0.1960 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3269   -1.1929   -1.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0911   -0.9997   -1.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8502   -0.8236   -0.4263 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8890   -2.1258    0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918   -0.2137   -0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7209    0.3559    0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9780    0.5071    1.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    0.4323    1.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0700    0.2062    0.2571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0501    1.4425   -0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1360    0.8344    0.2946 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0923    2.0670   -0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8215    1.0485    1.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2141    1.5660    1.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9109    0.9767    0.1994 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0998    1.9042   -0.8486 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3159   -0.3055   -0.2956 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8383   -1.4138    0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9666   -0.5792   -1.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433   -0.3260   -0.3978 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3472   -0.4958   -1.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668   -0.2638   -1.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1172   -1.3133    1.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5030   -1.8813    1.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5629   -0.8412    1.3579 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7804   -1.5291    0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2809    2.9452    0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4776    3.1829   -1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9928    2.4036   -1.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6027    1.0757   -0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0847    1.0037   -2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6704    1.2150    0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2534   -0.5082   -1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3231   -1.5774   -0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6811   -2.0528   -1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6052    1.0551   -0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0736    2.0764    1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0697    0.4918    2.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5577    1.2694    1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2339   -1.3406    1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9621   -0.6650   -1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -2.2945   -1.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4413   -1.9149   -2.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1704   -0.1600   -2.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2177   -2.8998   -0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9278   -2.5559    0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129   -2.0641    1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3194    1.5122    2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3631   -0.1985    2.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1082    1.3789    2.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498   -0.3580    2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8441    1.4004   -1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9089    1.5254   -1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953    2.3543    0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    2.4753   -0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587    2.9137   -0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4400    1.9156   -1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3059    1.8313    2.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    0.1074    2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7679    1.4054    2.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1952    2.6790    1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9616    0.7280    0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9780    2.3507   -0.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6306   -2.0045    0.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1792   -1.0227    1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9981   -2.1353    0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8840    0.2769   -2.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6734   -1.5447   -2.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0674   -0.6691   -1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786   -1.2462    0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8601    0.1644   -2.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6343   -1.5426   -2.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160    0.6121   -2.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4442   -1.1466   -2.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0038   -0.6854    2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4244   -2.1795    1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6715   -2.3231    2.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6363   -2.7441    0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9192   -0.4841    2.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7031   -1.4281   -0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7239   -1.0565    1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7465   -2.6237    0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 16 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  1
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
  6 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35  4  1  0
 19 10  1  0
 30 21  1  0
 19 13  1  0
 32 15  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  4 42  1  1
  7 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  6
  9 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  1
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 14 55  1  0
 14 56  1  0
 14 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 20 62  1  0
 20 63  1  0
 20 64  1  0
 22 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  1
 26 73  1  0
 28 74  1  0
 28 75  1  0
 28 76  1  0
 29 77  1  0
 29 78  1  0
 29 79  1  0
 30 80  1  1
 31 81  1  0
 31 82  1  0
 32 83  1  0
 32 84  1  0
 33 85  1  0
 33 86  1  0
 34 87  1  0
 34 88  1  0
 35 89  1  1
 36 90  1  0
 36 91  1  0
 36 92  1  0
M  END


  Mrv1652307012121353D          

 92 96  0  0  0  0            999 V2000
   -7.0762    2.5215   -0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7173    1.1572   -0.9786 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7642    0.2019   -0.7442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1472    0.3063    0.5059 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8427    0.6341    0.4700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9002   -0.4053    0.3879 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2670   -1.1557   -0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5764    0.2530    0.4048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4978    1.0725    1.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3645   -0.5454    0.1960 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3269   -1.1929   -1.1496 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0911   -0.9997   -1.7044 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8502   -0.8236   -0.4263 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8890   -2.1258    0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918   -0.2137   -0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7209    0.3559    0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9780    0.5071    1.7204 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4934    0.4323    1.6047 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0700    0.2062    0.2571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0501    1.4425   -0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1360    0.8344    0.2946 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0923    2.0670   -0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8215    1.0485    1.6026 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2141    1.5660    1.3719 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9109    0.9767    0.1994 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0998    1.9042   -0.8486 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3159   -0.3055   -0.2956 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8383   -1.4138    0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9666   -0.5792   -1.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433   -0.3260   -0.3978 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3472   -0.4958   -1.8219 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8668   -0.2638   -1.9417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1172   -1.3133    1.5817 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5030   -1.8813    1.5660 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5629   -0.8412    1.3579 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7804   -1.5291    0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2809    2.9452    0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4776    3.1829   -1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9928    2.4036   -1.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6027    1.0757   -0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0847    1.0037   -2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6704    1.2150    0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2534   -0.5082   -1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3231   -1.5774   -0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6811   -2.0528   -1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6052    1.0551   -0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0736    2.0764    1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0697    0.4918    2.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5577    1.2694    1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2339   -1.3406    1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9621   -0.6650   -1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -2.2945   -1.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4413   -1.9149   -2.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1704   -0.1600   -2.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2177   -2.8998   -0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9278   -2.5559    0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129   -2.0641    1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3194    1.5122    2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3631   -0.1985    2.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1082    1.3789    2.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498   -0.3580    2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8441    1.4004   -1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9089    1.5254   -1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953    2.3543    0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    2.4753   -0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587    2.9137   -0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4400    1.9156   -1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3059    1.8313    2.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    0.1074    2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7679    1.4054    2.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1952    2.6790    1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9616    0.7280    0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9780    2.3507   -0.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6306   -2.0045    0.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1792   -1.0227    1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9981   -2.1353    0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8840    0.2769   -2.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6734   -1.5447   -2.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0674   -0.6691   -1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786   -1.2462    0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8601    0.1644   -2.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6343   -1.5426   -2.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160    0.6121   -2.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4442   -1.1466   -2.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0038   -0.6854    2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4244   -2.1795    1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6715   -2.3231    2.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6363   -2.7441    0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9192   -0.4841    2.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7031   -1.4281   -0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7239   -1.0565    1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7465   -2.6237    0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 16 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  6 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35  4  1  0  0  0  0
 19 10  1  0  0  0  0
 30 21  1  0  0  0  0
 19 13  1  0  0  0  0
 32 15  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  2 40  1  0  0  0  0
  2 41  1  0  0  0  0
  4 42  1  1  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  8 46  1  6  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
 10 50  1  1  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 18 60  1  0  0  0  0
 18 61  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 22 67  1  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 24 70  1  0  0  0  0
 24 71  1  0  0  0  0
 25 72  1  1  0  0  0
 26 73  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 29 77  1  0  0  0  0
 29 78  1  0  0  0  0
 29 79  1  0  0  0  0
 30 80  1  1  0  0  0
 31 81  1  0  0  0  0
 31 82  1  0  0  0  0
 32 83  1  0  0  0  0
 32 84  1  0  0  0  0
 33 85  1  0  0  0  0
 33 86  1  0  0  0  0
 34 87  1  0  0  0  0
 34 88  1  0  0  0  0
 35 89  1  1  0  0  0
 36 90  1  0  0  0  0
 36 91  1  0  0  0  0
 36 92  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011017

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C3=C(C([H])([H])C([H])([H])[C@@]2([H])C1(C([H])([H])[H])C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])[C@@]2(O[C@@]([H])(OC([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H56O3/c1-10-35-28-21(2)13-20-33(9,36-28)22(3)23-14-18-32(8)25-11-12-26-29(4,5)27(34)16-17-30(26,6)24(25)15-19-31(23,32)7/h21-23,26-28,34H,10-20H2,1-9H3/t21-,22-,23+,26-,27-,28+,30+,31+,32-,33+/m0/s1

> <INCHI_KEY>
NMVFHEIVSJMPPY-QYELQWIWSA-N

> <FORMULA>
C33H56O3

> <MOLECULAR_WEIGHT>
500.808

> <EXACT_MASS>
500.422945663

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
62.337549708766154

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,7R,11R,14R,15R)-14-[(1S)-1-[(2R,5S,6R)-6-ethoxy-2,5-dimethyloxan-2-yl]ethyl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol

> <ALOGPS_LOGP>
6.97

> <JCHEM_LOGP>
7.408402342999997

> <ALOGPS_LOGS>
-6.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.553786825962863

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8067186819037738

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
148.8519

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.58e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,7R,11R,14R,15R)-14-[(1S)-1-[(2R,5S,6R)-6-ethoxy-2,5-dimethyloxan-2-yl]ethyl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 92 96  0  0  0  0  0  0  0  0999 V2000
   -7.0762    2.5215   -0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7173    1.1572   -0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7642    0.2019   -0.7442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1472    0.3063    0.5059 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8427    0.6341    0.4700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9002   -0.4053    0.3879 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2670   -1.1557   -0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5764    0.2530    0.4048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4978    1.0725    1.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3645   -0.5454    0.1960 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3269   -1.1929   -1.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0911   -0.9997   -1.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8502   -0.8236   -0.4263 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8890   -2.1258    0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918   -0.2137   -0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7209    0.3559    0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9780    0.5071    1.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    0.4323    1.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0700    0.2062    0.2571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0501    1.4425   -0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1360    0.8344    0.2946 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0923    2.0670   -0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8215    1.0485    1.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2141    1.5660    1.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9109    0.9767    0.1994 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0998    1.9042   -0.8486 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3159   -0.3055   -0.2956 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8383   -1.4138    0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9666   -0.5792   -1.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433   -0.3260   -0.3978 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3472   -0.4958   -1.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668   -0.2638   -1.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1172   -1.3133    1.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5030   -1.8813    1.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5629   -0.8412    1.3579 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7804   -1.5291    0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2809    2.9452    0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4776    3.1829   -1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9928    2.4036   -1.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6027    1.0757   -0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0847    1.0037   -2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6704    1.2150    0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2534   -0.5082   -1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3231   -1.5774   -0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6811   -2.0528   -1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6052    1.0551   -0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0736    2.0764    1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0697    0.4918    2.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5577    1.2694    1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2339   -1.3406    1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9621   -0.6650   -1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -2.2945   -1.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4413   -1.9149   -2.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1704   -0.1600   -2.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2177   -2.8998   -0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9278   -2.5559    0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129   -2.0641    1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3194    1.5122    2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3631   -0.1985    2.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1082    1.3789    2.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498   -0.3580    2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8441    1.4004   -1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9089    1.5254   -1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953    2.3543    0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    2.4753   -0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587    2.9137   -0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4400    1.9156   -1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3059    1.8313    2.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    0.1074    2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7679    1.4054    2.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1952    2.6790    1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9616    0.7280    0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9780    2.3507   -0.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6306   -2.0045    0.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1792   -1.0227    1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9981   -2.1353    0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8840    0.2769   -2.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6734   -1.5447   -2.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0674   -0.6691   -1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786   -1.2462    0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8601    0.1644   -2.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6343   -1.5426   -2.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160    0.6121   -2.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4442   -1.1466   -2.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0038   -0.6854    2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4244   -2.1795    1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6715   -2.3231    2.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6363   -2.7441    0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9192   -0.4841    2.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7031   -1.4281   -0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7239   -1.0565    1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7465   -2.6237    0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 16 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  1
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
  6 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35  4  1  0
 19 10  1  0
 30 21  1  0
 19 13  1  0
 32 15  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  4 42  1  1
  7 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  6
  9 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  1
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 14 55  1  0
 14 56  1  0
 14 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 20 62  1  0
 20 63  1  0
 20 64  1  0
 22 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  1
 26 73  1  0
 28 74  1  0
 28 75  1  0
 28 76  1  0
 29 77  1  0
 29 78  1  0
 29 79  1  0
 30 80  1  1
 31 81  1  0
 31 82  1  0
 32 83  1  0
 32 84  1  0
 33 85  1  0
 33 86  1  0
 34 87  1  0
 34 88  1  0
 35 89  1  1
 36 90  1  0
 36 91  1  0
 36 92  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -7.076   2.522  -0.910  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.717   1.157  -0.979  0.00  0.00           C+0
HETATM    3  O   UNK     0      -6.764   0.202  -0.744  0.00  0.00           O+0
HETATM    4  C   UNK     0      -6.147   0.306   0.506  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.843   0.634   0.470  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.900  -0.405   0.388  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.267  -1.156  -0.860  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.576   0.253   0.405  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.498   1.073   1.716  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.365  -0.545   0.196  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.327  -1.193  -1.150  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.091  -1.000  -1.704  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.850  -0.824  -0.426  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.889  -2.126   0.293  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.192  -0.214  -0.611  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.721   0.356   0.455  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.978   0.507   1.720  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.493   0.432   1.605  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.070   0.206   0.257  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.050   1.442  -0.581  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.136   0.834   0.295  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.092   2.067  -0.559  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.822   1.048   1.603  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.214   1.566   1.372  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.911   0.977   0.199  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.100   1.904  -0.849  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.316  -0.306  -0.296  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.838  -1.414   0.629  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.967  -0.579  -1.659  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.843  -0.326  -0.398  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.347  -0.496  -1.822  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.867  -0.264  -1.942  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.117  -1.313   1.582  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.503  -1.881   1.566  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.563  -0.841   1.358  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.780  -1.529   0.757  0.00  0.00           C+0
HETATM   37  H   UNK     0      -7.281   2.945   0.099  0.00  0.00           H+0
HETATM   38  H   UNK     0      -7.478   3.183  -1.708  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.993   2.404  -1.124  0.00  0.00           H+0
HETATM   40  H   UNK     0      -8.603   1.076  -0.312  0.00  0.00           H+0
HETATM   41  H   UNK     0      -8.085   1.004  -2.017  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.670   1.215   0.967  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.253  -0.508  -1.775  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.323  -1.577  -0.744  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.681  -2.053  -1.074  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.605   1.055  -0.392  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.074   2.076   1.535  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.070   0.492   2.524  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.558   1.269   1.984  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.234  -1.341   1.019  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.962  -0.665  -1.879  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.453  -2.295  -1.115  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.441  -1.915  -2.212  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.170  -0.160  -2.392  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.218  -2.900  -0.125  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.928  -2.556   0.192  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.713  -2.064   1.381  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.319   1.512   2.132  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.363  -0.199   2.513  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.108   1.379   2.092  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.150  -0.358   2.342  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.844   1.400  -1.354  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.909   1.525  -1.168  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.095   2.354   0.044  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.046   2.475  -0.654  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.659   2.914  -0.071  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.440   1.916  -1.593  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.306   1.831   2.227  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.848   0.107   2.148  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.768   1.405   2.342  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.195   2.679   1.251  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.962   0.728   0.535  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.978   2.351  -0.793  0.00  0.00           H+0
HETATM   74  H   UNK     0       7.631  -2.005   0.176  0.00  0.00           H+0
HETATM   75  H   UNK     0       7.179  -1.023   1.590  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.998  -2.135   0.849  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.884   0.277  -2.334  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.673  -1.545  -2.071  0.00  0.00           H+0
HETATM   79  H   UNK     0       8.067  -0.669  -1.421  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.479  -1.246   0.149  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.860   0.164  -2.542  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.634  -1.543  -2.120  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.616   0.612  -2.580  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.444  -1.147  -2.470  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.004  -0.685   2.484  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.424  -2.180   1.571  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.672  -2.323   2.592  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.636  -2.744   0.883  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.919  -0.484   2.367  0.00  0.00           H+0
HETATM   90  H   UNK     0      -7.703  -1.428  -0.347  0.00  0.00           H+0
HETATM   91  H   UNK     0      -8.724  -1.056   1.081  0.00  0.00           H+0
HETATM   92  H   UNK     0      -7.747  -2.624   0.961  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1    3   40   41                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   35   42                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    8   33                                             
CONECT    7    6   43   44   45                                             
CONECT    8    6    9   10   46                                             
CONECT    9    8   47   48   49                                             
CONECT   10    8   11   19   50                                             
CONECT   11   10   12   51   52                                             
CONECT   12   11   13   53   54                                             
CONECT   13   12   14   15   19                                             
CONECT   14   13   55   56   57                                             
CONECT   15   13   16   32                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18   58   59                                             
CONECT   18   17   19   60   61                                             
CONECT   19   18   20   10   13                                             
CONECT   20   19   62   63   64                                             
CONECT   21   16   22   23   30                                             
CONECT   22   21   65   66   67                                             
CONECT   23   21   24   68   69                                             
CONECT   24   23   25   70   71                                             
CONECT   25   24   26   27   72                                             
CONECT   26   25   73                                                       
CONECT   27   25   28   29   30                                             
CONECT   28   27   74   75   76                                             
CONECT   29   27   77   78   79                                             
CONECT   30   27   31   21   80                                             
CONECT   31   30   32   81   82                                             
CONECT   32   31   15   83   84                                             
CONECT   33    6   34   85   86                                             
CONECT   34   33   35   87   88                                             
CONECT   35   34   36    4   89                                             
CONECT   36   35   90   91   92                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    2                                                            
CONECT   41    2                                                            
CONECT   42    4                                                            
CONECT   43    7                                                            
CONECT   44    7                                                            
CONECT   45    7                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   12                                                            
CONECT   54   12                                                            
CONECT   55   14                                                            
CONECT   56   14                                                            
CONECT   57   14                                                            
CONECT   58   17                                                            
CONECT   59   17                                                            
CONECT   60   18                                                            
CONECT   61   18                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   20                                                            
CONECT   65   22                                                            
CONECT   66   22                                                            
CONECT   67   22                                                            
CONECT   68   23                                                            
CONECT   69   23                                                            
CONECT   70   24                                                            
CONECT   71   24                                                            
CONECT   72   25                                                            
CONECT   73   26                                                            
CONECT   74   28                                                            
CONECT   75   28                                                            
CONECT   76   28                                                            
CONECT   77   29                                                            
CONECT   78   29                                                            
CONECT   79   29                                                            
CONECT   80   30                                                            
CONECT   81   31                                                            
CONECT   82   31                                                            
CONECT   83   32                                                            
CONECT   84   32                                                            
CONECT   85   33                                                            
CONECT   86   33                                                            
CONECT   87   34                                                            
CONECT   88   34                                                            
CONECT   89   35                                                            
CONECT   90   36                                                            
CONECT   91   36                                                            
CONECT   92   36                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  192    0
END

RDKit          3D

92 96  0  0  0  0  0  0  0  0999 V2000
   -7.0762    2.5215   -0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7173    1.1572   -0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7642    0.2019   -0.7442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1472    0.3063    0.5059 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8427    0.6341    0.4700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9002   -0.4053    0.3879 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2670   -1.1557   -0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5764    0.2530    0.4048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4978    1.0725    1.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3645   -0.5454    0.1960 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3269   -1.1929   -1.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0911   -0.9997   -1.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8502   -0.8236   -0.4263 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8890   -2.1258    0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918   -0.2137   -0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7209    0.3559    0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9780    0.5071    1.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    0.4323    1.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0700    0.2062    0.2571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0501    1.4425   -0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1360    0.8344    0.2946 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0923    2.0670   -0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8215    1.0485    1.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2141    1.5660    1.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9109    0.9767    0.1994 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0998    1.9042   -0.8486 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3159   -0.3055   -0.2956 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8383   -1.4138    0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9666   -0.5792   -1.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433   -0.3260   -0.3978 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3472   -0.4958   -1.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668   -0.2638   -1.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1172   -1.3133    1.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5030   -1.8813    1.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5629   -0.8412    1.3579 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7804   -1.5291    0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2809    2.9452    0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4776    3.1829   -1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9928    2.4036   -1.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6027    1.0757   -0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0847    1.0037   -2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6704    1.2150    0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2534   -0.5082   -1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3231   -1.5774   -0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6811   -2.0528   -1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6052    1.0551   -0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0736    2.0764    1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0697    0.4918    2.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5577    1.2694    1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2339   -1.3406    1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9621   -0.6650   -1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -2.2945   -1.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4413   -1.9149   -2.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1704   -0.1600   -2.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2177   -2.8998   -0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9278   -2.5559    0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129   -2.0641    1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3194    1.5122    2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3631   -0.1985    2.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1082    1.3789    2.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498   -0.3580    2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8441    1.4004   -1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9089    1.5254   -1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953    2.3543    0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    2.4753   -0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587    2.9137   -0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4400    1.9156   -1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3059    1.8313    2.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    0.1074    2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7679    1.4054    2.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1952    2.6790    1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9616    0.7280    0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9780    2.3507   -0.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6306   -2.0045    0.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1792   -1.0227    1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9981   -2.1353    0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8840    0.2769   -2.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6734   -1.5447   -2.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0674   -0.6691   -1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786   -1.2462    0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8601    0.1644   -2.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6343   -1.5426   -2.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160    0.6121   -2.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4442   -1.1466   -2.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0038   -0.6854    2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4244   -2.1795    1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6715   -2.3231    2.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6363   -2.7441    0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9192   -0.4841    2.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7031   -1.4281   -0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7239   -1.0565    1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7465   -2.6237    0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 16 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  1
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
  6 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35  4  1  0
 19 10  1  0
 30 21  1  0
 19 13  1  0
 32 15  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  4 42  1  1
  7 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  6
  9 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  1
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 14 55  1  0
 14 56  1  0
 14 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 20 62  1  0
 20 63  1  0
 20 64  1  0
 22 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  1
 26 73  1  0
 28 74  1  0
 28 75  1  0
 28 76  1  0
 29 77  1  0
 29 78  1  0
 29 79  1  0
 30 80  1  1
 31 81  1  0
 31 82  1  0
 32 83  1  0
 32 84  1  0
 33 85  1  0
 33 86  1  0
 34 87  1  0
 34 88  1  0
 35 89  1  1
 36 90  1  0
 36 91  1  0
 36 92  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₃H₅₆O₃

Average Mass

500.8080 Da

Monoisotopic Mass

500.42295 Da

IUPAC Name

(2S,5S,7R,11R,14R,15R)-14-[(1S)-1-[(2R,5S,6R)-6-ethoxy-2,5-dimethyloxan-2-yl]ethyl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol

Traditional Name

(2S,5S,7R,11R,14R,15R)-14-[(1S)-1-[(2R,5S,6R)-6-ethoxy-2,5-dimethyloxan-2-yl]ethyl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol

CAS Registry Number

Not Available

SMILES

CCO[C@@H]1O[C@](C)(CC[C@@H]1C)[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3

InChI Identifier

InChI=1S/C33H56O3/c1-10-35-28-21(2)13-20-33(9,36-28)22(3)23-14-18-32(8)25-11-12-26-29(4,5)27(34)16-17-30(26,6)24(25)15-19-31(23,32)7/h21-23,26-28,34H,10-20H2,1-9H3/t21-,22-,23+,26-,27-,28+,30+,31+,32-,33+/m0/s1

InChI Key

NMVFHEIVSJMPPY-QYELQWIWSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Astraeus hygrometricus	NPAtlas	22899612

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	6.97	ALOGPS
logP	7.41	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	19.55	ChemAxon
pKa (Strongest Basic)	-0.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.69 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	148.85 m³·mol⁻¹	ChemAxon
Polarizability	62.34 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA011657

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78437657

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586335

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lai TK, Biswas G, Chatterjee S, Dutta A, Pal C, Banerji J, Bhuvanesh N, Reibenspies JH, Acharya K: Leishmanicidal and anticandidal activity of constituents of Indian edible mushroom Astraeus hygrometricus. Chem Biodivers. 2012 Aug;9(8):1517-24. doi: 10.1002/cbdv.201100272. [PubMed:22899612 ]

Showing NP-Card for Astrakurkurol (NP0011017)

MOL for NP0011017 (Astrakurkurol)

3D MOL for NP0011017 (Astrakurkurol)

3D SDF for NP0011017 (Astrakurkurol)

3D-SDF for NP0011017 (Astrakurkurol)

PDB for NP0011017 (Astrakurkurol)

3D PDB for NP0011017 (Astrakurkurol)

SMILES for NP0011017 (Astrakurkurol)

INCHI for NP0011017 (Astrakurkurol)

Structure for NP0011017 (Astrakurkurol)

3D Structure for NP0011017 (Astrakurkurol)