NP-MRD: Showing NP-Card for artanomadimer D (NP0041408)

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Record Information

Version

2.0

Created at

2021-06-20 23:19:32 UTC

Updated at

2021-06-30 00:15:54 UTC

NP-MRD ID

NP0041408

Secondary Accession Numbers

None

Natural Product Identification

Common Name

artanomadimer D

Provided By

JEOL Database JEOL Logo

Description

(1S,1'R,2S,2'R,5R,5'S,6R,7S,9'S,10R,10'S,11'R,12R,14S)-2'-hydroxy-2',11',14-trimethyl-6',9-dimethylidene-4,7'-dioxo-3,8',13-trioxaspiro[tetracyclo[8.4.0.0²,⁶.0¹²,¹⁴]Tetradecane-5,12'-tetracyclo[9.2.2.0¹,¹⁰.0⁵,⁹]Pentadecan]-14'-en-7-yl acetate belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. artanomadimer D is found in Artemisia anomala. artanomadimer D was first documented in 2012 (Zan, K., et al.). Based on a literature review very few articles have been published on (1S,1'R,2S,2'R,5R,5'S,6R,7S,9'S,10R,10'S,11'R,12R,14S)-2'-hydroxy-2',11',14-trimethyl-6',9-dimethylidene-4,7'-dioxo-3,8',13-trioxaspiro[tetracyclo[8.4.0.0²,⁶.0¹²,¹⁴]Tetradecane-5,12'-tetracyclo[9.2.2.0¹,¹⁰.0⁵,⁹]Pentadecan]-14'-en-7-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101193D          

 78 85  0  0  0  0            999 V2000
   -2.6191    4.7894    4.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2193    3.6389    3.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4659    2.6200    4.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9401    2.7609    5.5279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4240    1.4949    3.6793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3156    1.6140    2.5527 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4120    3.1129    2.2956 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6836    3.5731    1.5903 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1709    2.7524    0.3923 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1138    2.0915   -0.5231 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7560    1.8343   -1.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0371    3.0090   -0.7315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5313    0.7792    0.0602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5382   -0.2683    0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9235   -1.0883    1.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641   -0.6606    1.4690 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8037   -1.2125    2.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6894    0.8776    1.3594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7523   -0.9544    0.0973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5037    0.0364   -0.8707 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9494   -2.3601   -0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8398   -3.1540   -0.1980 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0339   -2.6248   -1.3459 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1088   -1.6634   -1.2704 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4142   -2.4962   -1.3021 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7636   -1.7247   -1.1111 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2867   -1.4360   -2.5448 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7605   -2.5643   -3.3676 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9015   -3.8617   -2.7826 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6236   -3.2021   -2.6494 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5356   -3.9147   -3.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7911   -0.5146   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6677   -0.4229    0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8444    0.6156   -0.5222 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4835    0.4755    0.1746 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6635    0.7154    1.5946 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7622    2.0091    2.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586    2.0655    3.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6586    2.9882    1.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102   -0.9091    0.0348 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3915    5.0175    5.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1681    5.5358    3.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2800    1.1867    2.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5400    3.4504    1.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5151    3.6300    2.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5244    4.6069    1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7769    3.4451   -0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8863    1.9999    0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1420    2.7665   -2.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0203    1.4642   -2.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5832    1.1204   -1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3937    3.8100   -1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5493   -0.3877    0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3494   -1.9831    1.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454   -1.1040    3.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5986   -2.2833    2.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1419   -0.7150    2.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7440    1.3818    1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205    0.7474   -1.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0213   -0.4945   -1.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300   -1.0150   -2.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426   -3.2755   -0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4600   -2.4671   -0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810   -1.4031   -2.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9091   -0.4918   -2.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7800   -2.4488   -4.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0445   -4.6403   -2.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884   -3.2098   -3.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9231   -4.4652   -4.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3718   -1.2196    1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7097    0.4539    1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6890    0.6986   -1.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3169    1.5622   -0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428    1.2580   -0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104    3.0602    3.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476    1.3364    4.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    1.8648    3.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1719   -1.5412    0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0  0  0  0
 37 38  1  0  0  0  0
 40 35  1  0  0  0  0
 26 63  1  1  0  0  0
  6 18  1  0  0  0  0
 24 25  1  0  0  0  0
  7  8  1  0  0  0  0
 35 34  1  0  0  0  0
  8  9  1  0  0  0  0
 24 23  1  0  0  0  0
 13 10  1  0  0  0  0
  9 10  1  0  0  0  0
 18 13  1  0  0  0  0
 23 21  1  0  0  0  0
 19 21  1  6  0  0  0
 19 40  1  0  0  0  0
 30 31  1  6  0  0  0
 13 14  1  1  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
  7  6  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  2  3  0  0  0
 26 27  1  0  0  0  0
 21 22  2  0  0  0  0
 27 28  1  0  0  0  0
  6  5  1  0  0  0  0
  5  3  1  0  0  0  0
  3  2  1  0  0  0  0
  7  2  1  0  0  0  0
 25 62  1  1  0  0  0
 16 17  1  1  0  0  0
 19 20  1  0  0  0  0
 10 11  1  0  0  0  0
 28 30  1  0  0  0  0
  3  4  2  0  0  0  0
 40 78  1  1  0  0  0
 13 20  1  0  0  0  0
 30 25  1  0  0  0  0
 10 12  1  6  0  0  0
 35 36  1  0  0  0  0
  7 44  1  6  0  0  0
 40 24  1  0  0  0  0
  2  1  2  3  0  0  0
 36 37  1  0  0  0  0
 18 58  1  6  0  0  0
 19 16  1  0  0  0  0
 34 32  1  0  0  0  0
 28 66  1  6  0  0  0
 37 39  2  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  0  0  0  0
 35 74  1  6  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 24 61  1  6  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
 38 75  1  0  0  0  0
 38 76  1  0  0  0  0
 38 77  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 14 53  1  0  0  0  0
 15 54  1  0  0  0  0
  6 43  1  1  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 12 52  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
M  END

     RDKit          3D

 78 85  0  0  0  0  0  0  0  0999 V2000
   -2.6191    4.7894    4.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2193    3.6389    3.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4659    2.6200    4.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9401    2.7609    5.5279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4240    1.4949    3.6793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3156    1.6140    2.5527 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4120    3.1129    2.2956 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6836    3.5731    1.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1709    2.7524    0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1138    2.0915   -0.5231 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7560    1.8343   -1.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0371    3.0090   -0.7315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5313    0.7792    0.0602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5382   -0.2683    0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9235   -1.0883    1.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641   -0.6606    1.4690 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8037   -1.2125    2.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6894    0.8776    1.3594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7523   -0.9544    0.0973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5037    0.0364   -0.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9494   -2.3601   -0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8398   -3.1540   -0.1980 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0339   -2.6248   -1.3459 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1088   -1.6634   -1.2704 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4142   -2.4962   -1.3021 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7636   -1.7247   -1.1111 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2867   -1.4360   -2.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7605   -2.5643   -3.3676 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9015   -3.8617   -2.7826 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6236   -3.2021   -2.6494 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5356   -3.9147   -3.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7911   -0.5146   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6677   -0.4229    0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8444    0.6156   -0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4835    0.4755    0.1746 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6635    0.7154    1.5946 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7622    2.0091    2.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586    2.0655    3.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6586    2.9882    1.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102   -0.9091    0.0348 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3915    5.0175    5.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1681    5.5358    3.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2800    1.1867    2.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5400    3.4504    1.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5151    3.6300    2.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5244    4.6069    1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7769    3.4451   -0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8863    1.9999    0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1420    2.7665   -2.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0203    1.4642   -2.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5832    1.1204   -1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3937    3.8100   -1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5493   -0.3877    0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3494   -1.9831    1.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454   -1.1040    3.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5986   -2.2833    2.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1419   -0.7150    2.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7440    1.3818    1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205    0.7474   -1.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0213   -0.4945   -1.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300   -1.0150   -2.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426   -3.2755   -0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4600   -2.4671   -0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810   -1.4031   -2.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9091   -0.4918   -2.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7800   -2.4488   -4.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0445   -4.6403   -2.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884   -3.2098   -3.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9231   -4.4652   -4.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3718   -1.2196    1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7097    0.4539    1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6890    0.6986   -1.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3169    1.5622   -0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428    1.2580   -0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104    3.0602    3.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476    1.3364    4.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    1.8648    3.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1719   -1.5412    0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0
 37 38  1  0
 40 35  1  0
 26 63  1  1
  6 18  1  0
 24 25  1  0
  7  8  1  0
 35 34  1  0
  8  9  1  0
 24 23  1  0
 13 10  1  0
  9 10  1  0
 18 13  1  0
 23 21  1  0
 19 21  1  6
 19 40  1  0
 30 31  1  6
 13 14  1  1
 14 15  2  0
 15 16  1  0
 16 18  1  0
  7  6  1  0
 26 32  1  0
 32 33  2  3
 26 27  1  0
 21 22  2  0
 27 28  1  0
  6  5  1  0
  5  3  1  0
  3  2  1  0
  7  2  1  0
 25 62  1  1
 16 17  1  1
 19 20  1  0
 10 11  1  0
 28 30  1  0
  3  4  2  0
 40 78  1  1
 13 20  1  0
 30 25  1  0
 10 12  1  6
 35 36  1  0
  7 44  1  6
 40 24  1  0
  2  1  2  3
 36 37  1  0
 18 58  1  6
 19 16  1  0
 34 32  1  0
 28 66  1  6
 37 39  2  0
 28 29  1  0
 30 29  1  0
 35 74  1  6
 34 72  1  0
 34 73  1  0
 27 64  1  0
 27 65  1  0
 24 61  1  6
 31 67  1  0
 31 68  1  0
 31 69  1  0
 33 70  1  0
 33 71  1  0
 38 75  1  0
 38 76  1  0
 38 77  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 14 53  1  0
 15 54  1  0
  6 43  1  1
 17 55  1  0
 17 56  1  0
 17 57  1  0
 11 49  1  0
 11 50  1  0
 11 51  1  0
 20 59  1  0
 20 60  1  0
 12 52  1  0
  1 41  1  0
  1 42  1  0
M  END


  Mrv1652306212101193D          

 78 85  0  0  0  0            999 V2000
   -2.6191    4.7894    4.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2193    3.6389    3.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4659    2.6200    4.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9401    2.7609    5.5279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4240    1.4949    3.6793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3156    1.6140    2.5527 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4120    3.1129    2.2956 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6836    3.5731    1.5903 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1709    2.7524    0.3923 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1138    2.0915   -0.5231 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7560    1.8343   -1.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0371    3.0090   -0.7315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5313    0.7792    0.0602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5382   -0.2683    0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9235   -1.0883    1.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641   -0.6606    1.4690 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8037   -1.2125    2.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6894    0.8776    1.3594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7523   -0.9544    0.0973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5037    0.0364   -0.8707 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9494   -2.3601   -0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8398   -3.1540   -0.1980 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0339   -2.6248   -1.3459 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1088   -1.6634   -1.2704 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4142   -2.4962   -1.3021 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7636   -1.7247   -1.1111 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2867   -1.4360   -2.5448 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7605   -2.5643   -3.3676 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9015   -3.8617   -2.7826 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6236   -3.2021   -2.6494 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5356   -3.9147   -3.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7911   -0.5146   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6677   -0.4229    0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8444    0.6156   -0.5222 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4835    0.4755    0.1746 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6635    0.7154    1.5946 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7622    2.0091    2.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586    2.0655    3.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6586    2.9882    1.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102   -0.9091    0.0348 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3915    5.0175    5.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1681    5.5358    3.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2800    1.1867    2.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5400    3.4504    1.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5151    3.6300    2.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5244    4.6069    1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7769    3.4451   -0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8863    1.9999    0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1420    2.7665   -2.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0203    1.4642   -2.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5832    1.1204   -1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3937    3.8100   -1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5493   -0.3877    0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3494   -1.9831    1.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454   -1.1040    3.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5986   -2.2833    2.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1419   -0.7150    2.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7440    1.3818    1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205    0.7474   -1.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0213   -0.4945   -1.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300   -1.0150   -2.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426   -3.2755   -0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4600   -2.4671   -0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810   -1.4031   -2.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9091   -0.4918   -2.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7800   -2.4488   -4.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0445   -4.6403   -2.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884   -3.2098   -3.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9231   -4.4652   -4.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3718   -1.2196    1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7097    0.4539    1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6890    0.6986   -1.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3169    1.5622   -0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428    1.2580   -0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104    3.0602    3.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476    1.3364    4.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    1.8648    3.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1719   -1.5412    0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0  0  0  0
 37 38  1  0  0  0  0
 40 35  1  0  0  0  0
 26 63  1  1  0  0  0
  6 18  1  0  0  0  0
 24 25  1  0  0  0  0
  7  8  1  0  0  0  0
 35 34  1  0  0  0  0
  8  9  1  0  0  0  0
 24 23  1  0  0  0  0
 13 10  1  0  0  0  0
  9 10  1  0  0  0  0
 18 13  1  0  0  0  0
 23 21  1  0  0  0  0
 19 21  1  6  0  0  0
 19 40  1  0  0  0  0
 30 31  1  6  0  0  0
 13 14  1  1  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
  7  6  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  2  3  0  0  0
 26 27  1  0  0  0  0
 21 22  2  0  0  0  0
 27 28  1  0  0  0  0
  6  5  1  0  0  0  0
  5  3  1  0  0  0  0
  3  2  1  0  0  0  0
  7  2  1  0  0  0  0
 25 62  1  1  0  0  0
 16 17  1  1  0  0  0
 19 20  1  0  0  0  0
 10 11  1  0  0  0  0
 28 30  1  0  0  0  0
  3  4  2  0  0  0  0
 40 78  1  1  0  0  0
 13 20  1  0  0  0  0
 30 25  1  0  0  0  0
 10 12  1  6  0  0  0
 35 36  1  0  0  0  0
  7 44  1  6  0  0  0
 40 24  1  0  0  0  0
  2  1  2  3  0  0  0
 36 37  1  0  0  0  0
 18 58  1  6  0  0  0
 19 16  1  0  0  0  0
 34 32  1  0  0  0  0
 28 66  1  6  0  0  0
 37 39  2  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  0  0  0  0
 35 74  1  6  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 24 61  1  6  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
 38 75  1  0  0  0  0
 38 76  1  0  0  0  0
 38 77  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 14 53  1  0  0  0  0
 15 54  1  0  0  0  0
  6 43  1  1  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 12 52  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041408

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])C(=C([H])[H])C(=O)O[C@]2([H])[C@@]2([H])[C@]3(C([H])=C([H])[C@@]12C([H])([H])[C@]31C(=O)O[C@]2([H])[C@]3([H])[C@]([H])(C(=C([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]12[H])C([H])([H])[C@@]1([H])O[C@@]31C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H38O8/c1-14-11-19(37-16(3)33)22-24(21-18(14)12-20-30(21,6)40-20)39-27(35)32(22)13-31-10-9-28(32,4)25(31)23-17(7-8-29(31,5)36)15(2)26(34)38-23/h9-10,17-25,36H,1-2,7-8,11-13H2,3-6H3/t17-,18-,19-,20+,21-,22+,23-,24+,25-,28+,29+,30+,31-,32-/m0/s1

> <INCHI_KEY>
QNKMFBUCWORJMT-DYLKWTILSA-N

> <FORMULA>
C32H38O8

> <MOLECULAR_WEIGHT>
550.648

> <EXACT_MASS>
550.256668184

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
57.851752525018995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,1'R,2S,2'R,5R,5'S,6R,7S,9'S,10R,10'S,11'R,12R,14S)-2'-hydroxy-2',11',14-trimethyl-6',9-dimethylidene-4,7'-dioxo-3,8',13-trioxaspiro[tetracyclo[8.4.0.0^{2,6}.0^{12,14}]tetradecane-5,12'-tetracyclo[9.2.2.0^{1,10}.0^{5,9}]pentadecan]-14'-en-7-yl acetate

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
2.178728100999999

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.491458240530747

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0212361655918514

> <JCHEM_POLAR_SURFACE_AREA>
111.66

> <JCHEM_REFRACTIVITY>
141.80629999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,1'R,2S,2'R,5R,5'S,6R,7S,9'S,10R,10'S,11'R,12R,14S)-2'-hydroxy-2',11',14-trimethyl-6',9-dimethylidene-4,7'-dioxo-3,8',13-trioxaspiro[tetracyclo[8.4.0.0^{2,6}.0^{12,14}]tetradecane-5,12'-tetracyclo[9.2.2.0^{1,10}.0^{5,9}]pentadecan]-14'-en-7-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 85  0  0  0  0  0  0  0  0999 V2000
   -2.6191    4.7894    4.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2193    3.6389    3.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4659    2.6200    4.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9401    2.7609    5.5279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4240    1.4949    3.6793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3156    1.6140    2.5527 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4120    3.1129    2.2956 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6836    3.5731    1.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1709    2.7524    0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1138    2.0915   -0.5231 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7560    1.8343   -1.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0371    3.0090   -0.7315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5313    0.7792    0.0602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5382   -0.2683    0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9235   -1.0883    1.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641   -0.6606    1.4690 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8037   -1.2125    2.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6894    0.8776    1.3594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7523   -0.9544    0.0973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5037    0.0364   -0.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9494   -2.3601   -0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8398   -3.1540   -0.1980 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0339   -2.6248   -1.3459 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1088   -1.6634   -1.2704 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4142   -2.4962   -1.3021 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7636   -1.7247   -1.1111 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2867   -1.4360   -2.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7605   -2.5643   -3.3676 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9015   -3.8617   -2.7826 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6236   -3.2021   -2.6494 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5356   -3.9147   -3.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7911   -0.5146   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6677   -0.4229    0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8444    0.6156   -0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4835    0.4755    0.1746 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6635    0.7154    1.5946 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7622    2.0091    2.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586    2.0655    3.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6586    2.9882    1.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102   -0.9091    0.0348 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3915    5.0175    5.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1681    5.5358    3.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2800    1.1867    2.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5400    3.4504    1.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5151    3.6300    2.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5244    4.6069    1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7769    3.4451   -0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8863    1.9999    0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1420    2.7665   -2.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0203    1.4642   -2.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5832    1.1204   -1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3937    3.8100   -1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5493   -0.3877    0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3494   -1.9831    1.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454   -1.1040    3.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5986   -2.2833    2.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1419   -0.7150    2.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7440    1.3818    1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205    0.7474   -1.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0213   -0.4945   -1.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300   -1.0150   -2.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426   -3.2755   -0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4600   -2.4671   -0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810   -1.4031   -2.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9091   -0.4918   -2.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7800   -2.4488   -4.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0445   -4.6403   -2.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884   -3.2098   -3.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9231   -4.4652   -4.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3718   -1.2196    1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7097    0.4539    1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6890    0.6986   -1.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3169    1.5622   -0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428    1.2580   -0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104    3.0602    3.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476    1.3364    4.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    1.8648    3.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1719   -1.5412    0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0
 37 38  1  0
 40 35  1  0
 26 63  1  1
  6 18  1  0
 24 25  1  0
  7  8  1  0
 35 34  1  0
  8  9  1  0
 24 23  1  0
 13 10  1  0
  9 10  1  0
 18 13  1  0
 23 21  1  0
 19 21  1  6
 19 40  1  0
 30 31  1  6
 13 14  1  1
 14 15  2  0
 15 16  1  0
 16 18  1  0
  7  6  1  0
 26 32  1  0
 32 33  2  3
 26 27  1  0
 21 22  2  0
 27 28  1  0
  6  5  1  0
  5  3  1  0
  3  2  1  0
  7  2  1  0
 25 62  1  1
 16 17  1  1
 19 20  1  0
 10 11  1  0
 28 30  1  0
  3  4  2  0
 40 78  1  1
 13 20  1  0
 30 25  1  0
 10 12  1  6
 35 36  1  0
  7 44  1  6
 40 24  1  0
  2  1  2  3
 36 37  1  0
 18 58  1  6
 19 16  1  0
 34 32  1  0
 28 66  1  6
 37 39  2  0
 28 29  1  0
 30 29  1  0
 35 74  1  6
 34 72  1  0
 34 73  1  0
 27 64  1  0
 27 65  1  0
 24 61  1  6
 31 67  1  0
 31 68  1  0
 31 69  1  0
 33 70  1  0
 33 71  1  0
 38 75  1  0
 38 76  1  0
 38 77  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 14 53  1  0
 15 54  1  0
  6 43  1  1
 17 55  1  0
 17 56  1  0
 17 57  1  0
 11 49  1  0
 11 50  1  0
 11 51  1  0
 20 59  1  0
 20 60  1  0
 12 52  1  0
  1 41  1  0
  1 42  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.619   4.789   4.234  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.219   3.639   3.680  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.466   2.620   4.441  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.940   2.761   5.528  0.00  0.00           O+0
HETATM    5  O   UNK     0      -1.424   1.495   3.679  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.316   1.614   2.553  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.412   3.113   2.296  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.684   3.573   1.590  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.171   2.752   0.392  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.114   2.091  -0.523  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.756   1.834  -1.901  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.037   3.009  -0.732  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.531   0.779   0.060  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.538  -0.268   0.499  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.924  -1.088   1.361  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.464  -0.661   1.469  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.804  -1.212   2.717  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.689   0.878   1.359  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.752  -0.954   0.097  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.504   0.036  -0.871  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.949  -2.360  -0.443  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.840  -3.154  -0.198  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.034  -2.625  -1.346  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.109  -1.663  -1.270  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.414  -2.496  -1.302  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.764  -1.725  -1.111  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.287  -1.436  -2.545  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.761  -2.564  -3.368  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.902  -3.862  -2.783  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.624  -3.202  -2.649  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.536  -3.915  -3.374  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.791  -0.515  -0.215  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.668  -0.423   0.801  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.844   0.616  -0.522  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.484   0.476   0.175  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.664   0.715   1.595  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.762   2.009   2.006  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.059   2.066   3.473  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.659   2.988   1.281  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.810  -0.909   0.035  0.00  0.00           C+0
HETATM   41  H   UNK     0      -2.392   5.018   5.273  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.168   5.536   3.671  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.280   1.187   2.854  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.540   3.450   1.719  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.515   3.630   2.306  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.524   4.607   1.253  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.777   3.445  -0.209  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.886   2.000   0.745  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.142   2.767  -2.331  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.020   1.464  -2.623  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.583   1.120  -1.843  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.394   3.810  -1.156  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.549  -0.388   0.136  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.349  -1.983   1.797  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.445  -1.104   3.598  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.599  -2.283   2.606  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.142  -0.715   2.939  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.744   1.382   1.163  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.821   0.747  -1.342  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.021  -0.495  -1.680  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.030  -1.015  -2.151  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.343  -3.276  -0.531  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.460  -2.467  -0.688  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.381  -1.403  -2.567  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.909  -0.492  -2.948  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.780  -2.449  -4.438  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.044  -4.640  -2.718  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.788  -3.210  -3.751  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.923  -4.465  -4.239  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.372  -1.220   1.025  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.710   0.454   1.441  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.689   0.699  -1.603  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.317   1.562  -0.230  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.843   1.258  -0.239  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.810   3.060   3.854  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.448   1.336   4.011  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.119   1.865   3.640  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.172  -1.541   0.861  0.00  0.00           H+0
CONECT    1    2   41   42                                                  
CONECT    2    3    7    1                                                  
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    6    3                                                       
CONECT    6   18    7    5   43                                             
CONECT    7    8    6    2   44                                             
CONECT    8    7    9   45   46                                             
CONECT    9    8   10   47   48                                             
CONECT   10   13    9   11   12                                             
CONECT   11   10   49   50   51                                             
CONECT   12   10   52                                                       
CONECT   13   10   18   14   20                                             
CONECT   14   13   15   53                                                  
CONECT   15   14   16   54                                                  
CONECT   16   15   18   17   19                                             
CONECT   17   16   55   56   57                                             
CONECT   18    6   13   16   58                                             
CONECT   19   21   40   20   16                                             
CONECT   20   19   13   59   60                                             
CONECT   21   23   19   22                                                  
CONECT   22   21                                                            
CONECT   23   24   21                                                       
CONECT   24   25   23   40   61                                             
CONECT   25   26   24   62   30                                             
CONECT   26   25   63   32   27                                             
CONECT   27   26   28   64   65                                             
CONECT   28   27   30   66   29                                             
CONECT   29   28   30                                                       
CONECT   30   31   28   25   29                                             
CONECT   31   30   67   68   69                                             
CONECT   32   26   33   34                                                  
CONECT   33   32   70   71                                                  
CONECT   34   35   32   72   73                                             
CONECT   35   40   34   36   74                                             
CONECT   36   35   37                                                       
CONECT   37   38   36   39                                                  
CONECT   38   37   75   76   77                                             
CONECT   39   37                                                            
CONECT   40   35   19   78   24                                             
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   11                                                            
CONECT   50   11                                                            
CONECT   51   11                                                            
CONECT   52   12                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   17                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   20                                                            
CONECT   60   20                                                            
CONECT   61   24                                                            
CONECT   62   25                                                            
CONECT   63   26                                                            
CONECT   64   27                                                            
CONECT   65   27                                                            
CONECT   66   28                                                            
CONECT   67   31                                                            
CONECT   68   31                                                            
CONECT   69   31                                                            
CONECT   70   33                                                            
CONECT   71   33                                                            
CONECT   72   34                                                            
CONECT   73   34                                                            
CONECT   74   35                                                            
CONECT   75   38                                                            
CONECT   76   38                                                            
CONECT   77   38                                                            
CONECT   78   40                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  170    0
END

RDKit          3D

78 85  0  0  0  0  0  0  0  0999 V2000
   -2.6191    4.7894    4.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2193    3.6389    3.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4659    2.6200    4.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9401    2.7609    5.5279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4240    1.4949    3.6793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3156    1.6140    2.5527 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4120    3.1129    2.2956 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6836    3.5731    1.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1709    2.7524    0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1138    2.0915   -0.5231 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7560    1.8343   -1.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0371    3.0090   -0.7315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5313    0.7792    0.0602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5382   -0.2683    0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9235   -1.0883    1.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641   -0.6606    1.4690 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8037   -1.2125    2.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6894    0.8776    1.3594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7523   -0.9544    0.0973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5037    0.0364   -0.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9494   -2.3601   -0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8398   -3.1540   -0.1980 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0339   -2.6248   -1.3459 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1088   -1.6634   -1.2704 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4142   -2.4962   -1.3021 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7636   -1.7247   -1.1111 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2867   -1.4360   -2.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7605   -2.5643   -3.3676 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9015   -3.8617   -2.7826 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6236   -3.2021   -2.6494 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5356   -3.9147   -3.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7911   -0.5146   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6677   -0.4229    0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8444    0.6156   -0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4835    0.4755    0.1746 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6635    0.7154    1.5946 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7622    2.0091    2.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586    2.0655    3.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6586    2.9882    1.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102   -0.9091    0.0348 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3915    5.0175    5.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1681    5.5358    3.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2800    1.1867    2.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5400    3.4504    1.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5151    3.6300    2.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5244    4.6069    1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7769    3.4451   -0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8863    1.9999    0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1420    2.7665   -2.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0203    1.4642   -2.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5832    1.1204   -1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3937    3.8100   -1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5493   -0.3877    0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3494   -1.9831    1.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454   -1.1040    3.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5986   -2.2833    2.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1419   -0.7150    2.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7440    1.3818    1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205    0.7474   -1.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0213   -0.4945   -1.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300   -1.0150   -2.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426   -3.2755   -0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4600   -2.4671   -0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810   -1.4031   -2.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9091   -0.4918   -2.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7800   -2.4488   -4.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0445   -4.6403   -2.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884   -3.2098   -3.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9231   -4.4652   -4.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3718   -1.2196    1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7097    0.4539    1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6890    0.6986   -1.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3169    1.5622   -0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428    1.2580   -0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104    3.0602    3.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476    1.3364    4.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    1.8648    3.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1719   -1.5412    0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 42  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1S,1'r,2S,2'r,5R,5's,6R,7S,9's,10R,10's,11'r,12R,14S)-2'-Hydroxy-2',11',14-trimethyl-6',9-dimethylidene-4,7'-dioxo-3,8',13-trioxaspiro[tetracyclo[8.4.0.0,.0,]tetradecane-5,12'-tetracyclo[9.2.2.0,.0,]pentadecan]-14'-en-7-yl acetic acid	Generator

Chemical Formula

C₃₂H₃₈O₈

Average Mass

550.6480 Da

Monoisotopic Mass

550.25667 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])C(=C([H])[H])C(=O)O[C@]2([H])[C@@]2([H])[C@]3(C([H])=C([H])[C@@]12C([H])([H])[C@]31C(=O)O[C@]2([H])[C@]3([H])[C@]([H])(C(=C([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]12[H])C([H])([H])[C@@]1([H])O[C@@]31C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C32H38O8/c1-14-11-19(37-16(3)33)22-24(21-18(14)12-20-30(21,6)40-20)39-27(35)32(22)13-31-10-9-28(32,4)25(31)23-17(7-8-29(31,5)36)15(2)26(34)38-23/h9-10,17-25,36H,1-2,7-8,11-13H2,3-6H3/t17-,18-,19-,20+,21-,22+,23-,24+,25-,28+,29+,30+,31-,32-/m0/s1

InChI Key

QNKMFBUCWORJMT-DYLKWTILSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Artemisia anomala	JEOL database	Zan, K., et al, Tetrahedron 68, 5060 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Guaianolide-skeleton
Tricarboxylic acid or derivatives
Gamma butyrolactone
Oxane
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.02	ALOGPS
logP	2.18	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	14.49	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	111.66 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	141.81 m³·mol⁻¹	ChemAxon
Polarizability	57.85 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

60149241

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zan, K., et al. (2012). Zan, K., et al, Tetrahedron 68, 5060 (2012). Tetrahedron.

Showing NP-Card for artanomadimer D (NP0041408)

MOL for NP0041408 (artanomadimer D)

3D MOL for NP0041408 (artanomadimer D)

3D SDF for NP0041408 (artanomadimer D)

3D-SDF for NP0041408 (artanomadimer D)

PDB for NP0041408 (artanomadimer D)

3D PDB for NP0041408 (artanomadimer D)

SMILES for NP0041408 (artanomadimer D)

INCHI for NP0041408 (artanomadimer D)

Structure for NP0041408 (artanomadimer D)

3D Structure for NP0041408 (artanomadimer D)