NP-MRD: Showing NP-Card for artanomadimer E (NP0041409)

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Record Information

Version

2.0

Created at

2021-06-20 23:19:34 UTC

Updated at

2021-06-30 00:15:54 UTC

NP-MRD ID

NP0041409

Secondary Accession Numbers

None

Natural Product Identification

Common Name

artanomadimer E

Provided By

JEOL Database JEOL Logo

Description

artanomadimer E is found in Artemisia anomala. artanomadimer E was first documented in 2012 (Zan, K., et al.). Based on a literature review very few articles have been published on (1R,1'S,2R,3'R,5S,5'S,6'R,9S,10S,10'S,11R,11'R,12R)-2-hydroxy-2,3',11,12'-tetramethyl-6-methylidene-7,8',14'-trioxo-2',8,9'-trioxaspiro[tetracyclo[9.2.2.0¹,¹⁰.0⁵,⁹]Pentadecane-12,7'-tetracyclo[9.3.0.0¹,³.0⁶,¹⁰]Tetradecane]-12',14-dien-5'-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101193D          

 77 84  0  0  0  0            999 V2000
    0.7445    6.4882   -1.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7553    5.1694   -1.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5226    4.2325   -2.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0416    4.4765   -3.3725 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4941    3.0188   -1.6892 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9937    3.1473   -0.3449 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0818    4.3666   -0.3875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1111    5.0867    0.9436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3450    4.2326    2.1930 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1363    2.9133    2.0407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7283    2.5393    3.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2367    3.1341    1.1539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2836    1.7459    1.4803 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0376    1.4763    2.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8204    0.8096    1.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0090    0.5192    0.0562 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8910    0.1528   -1.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222    1.8666    0.0199 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1264   -0.5043    0.4328 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0339    0.3695    1.3761 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3656   -1.7243    1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3610   -1.8371    1.9191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5145   -2.7549    1.0670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5693   -2.3731    0.1783 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1239   -3.6301   -0.5300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5228   -4.7352    0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5020   -5.5843    1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8527   -4.8932    0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5242   -3.9420   -0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7181   -3.7079   -0.3473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4687   -3.3173   -1.1468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5781   -3.6632   -2.5446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6374   -2.2688   -2.2159 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9734   -1.6330   -2.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4338   -1.5267   -2.7106 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8433   -0.5595   -1.6654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0790    0.4016   -2.4258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8009    1.3854   -3.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9315    2.2156   -3.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046    1.5556   -2.9049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8942   -1.2906   -0.6851 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3004    6.9159   -2.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1783    7.1726   -1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8605    3.3151    0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8998    4.0847   -0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9649    5.7700    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7499    5.7366    1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8785    4.8864    2.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6197    4.0400    2.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971    1.6752    3.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3489    3.3541    3.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9497    2.3216    4.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    3.7873    1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958    1.7215    3.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8049    0.4151    1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7537    0.8226   -1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2913   -0.8607   -1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    0.1882   -2.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220    1.8017   -0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0280    0.5176    0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1625   -0.0899    2.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690   -1.9326    0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4095   -4.0343   -1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572   -5.9364    0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9913   -5.0342    1.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9610   -6.4680    1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3940   -5.5909    1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7860   -2.3653   -2.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1871   -0.9002   -1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9935   -1.1131   -3.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504   -2.2215   -3.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7092   -0.9937   -3.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6367   -0.0509   -1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562    2.0893   -4.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1137    1.9033   -3.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0065    3.2636   -3.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1182   -1.7781   -1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
 38 40  2  0  0  0  0
 25 31  1  0  0  0  0
 38 39  1  0  0  0  0
 41 36  1  0  0  0  0
 31 32  1  6  0  0  0
  6 18  1  0  0  0  0
 24 25  1  0  0  0  0
  7  8  1  0  0  0  0
 36 35  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  1  0  0  0
 19 41  1  0  0  0  0
 26 27  1  0  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
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 31 29  1  0  0  0  0
 21 22  2  0  0  0  0
 29 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 63  1  6  0  0  0
 16 17  1  6  0  0  0
 19 20  1  0  0  0  0
 10 11  1  0  0  0  0
 28 26  2  0  0  0  0
  3  4  2  0  0  0  0
 41 77  1  6  0  0  0
 13 20  1  0  0  0  0
 26 25  1  0  0  0  0
 10 12  1  6  0  0  0
 36 37  1  0  0  0  0
  7 45  1  6  0  0  0
 41 24  1  0  0  0  0
  2  1  2  3  0  0  0
 37 38  1  0  0  0  0
 18 59  1  6  0  0  0
 19 16  1  0  0  0  0
 35 33  1  0  0  0  0
 29 30  2  0  0  0  0
 33 32  1  0  0  0  0
 36 73  1  1  0  0  0
 35 71  1  0  0  0  0
 35 72  1  0  0  0  0
 28 67  1  0  0  0  0
 24 62  1  1  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 34 68  1  0  0  0  0
 34 69  1  0  0  0  0
 34 70  1  0  0  0  0
 39 74  1  0  0  0  0
 39 75  1  0  0  0  0
 39 76  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
 14 54  1  0  0  0  0
 15 55  1  0  0  0  0
  6 44  1  1  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 12 53  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
M  END

     RDKit          3D

 77 84  0  0  0  0  0  0  0  0999 V2000
    0.7445    6.4882   -1.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7553    5.1694   -1.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5226    4.2325   -2.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0416    4.4765   -3.3725 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4941    3.0188   -1.6892 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9937    3.1473   -0.3449 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0818    4.3666   -0.3875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1111    5.0867    0.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450    4.2326    2.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1363    2.9133    2.0407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7283    2.5393    3.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2367    3.1341    1.1539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2836    1.7459    1.4803 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0376    1.4763    2.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8204    0.8096    1.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0090    0.5192    0.0562 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8910    0.1528   -1.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222    1.8666    0.0199 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1264   -0.5043    0.4328 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0339    0.3695    1.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656   -1.7243    1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3610   -1.8371    1.9191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5145   -2.7549    1.0670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5693   -2.3731    0.1783 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1239   -3.6301   -0.5300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5228   -4.7352    0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5020   -5.5843    1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8527   -4.8932    0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5242   -3.9420   -0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7181   -3.7079   -0.3473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4687   -3.3173   -1.1468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5781   -3.6632   -2.5446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6374   -2.2688   -2.2159 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9734   -1.6330   -2.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4338   -1.5267   -2.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8433   -0.5595   -1.6654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0790    0.4016   -2.4258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8009    1.3854   -3.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9315    2.2156   -3.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046    1.5556   -2.9049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8942   -1.2906   -0.6851 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3004    6.9159   -2.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1783    7.1726   -1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8605    3.3151    0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8998    4.0847   -0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9649    5.7700    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7499    5.7366    1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8785    4.8864    2.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6197    4.0400    2.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971    1.6752    3.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3489    3.3541    3.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9497    2.3216    4.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    3.7873    1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958    1.7215    3.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8049    0.4151    1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7537    0.8226   -1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2913   -0.8607   -1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    0.1882   -2.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220    1.8017   -0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0280    0.5176    0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1625   -0.0899    2.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690   -1.9326    0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4095   -4.0343   -1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572   -5.9364    0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9913   -5.0342    1.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9610   -6.4680    1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3940   -5.5909    1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7860   -2.3653   -2.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1871   -0.9002   -1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9935   -1.1131   -3.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504   -2.2215   -3.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7092   -0.9937   -3.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6367   -0.0509   -1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562    2.0893   -4.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1137    1.9033   -3.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0065    3.2636   -3.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1182   -1.7781   -1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
 38 40  2  0
 25 31  1  0
 38 39  1  0
 41 36  1  0
 31 32  1  6
  6 18  1  0
 24 25  1  0
  7  8  1  0
 36 35  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  1
 19 41  1  0
 26 27  1  0
 13 14  1  1
 14 15  2  0
 15 16  1  0
 16 18  1  0
  7  6  1  0
 31 33  1  0
 33 34  1  1
 31 29  1  0
 21 22  2  0
 29 28  1  0
  6  5  1  0
  5  3  1  0
  3  2  1  0
  7  2  1  0
 25 63  1  6
 16 17  1  6
 19 20  1  0
 10 11  1  0
 28 26  2  0
  3  4  2  0
 41 77  1  6
 13 20  1  0
 26 25  1  0
 10 12  1  6
 36 37  1  0
  7 45  1  6
 41 24  1  0
  2  1  2  3
 37 38  1  0
 18 59  1  6
 19 16  1  0
 35 33  1  0
 29 30  2  0
 33 32  1  0
 36 73  1  1
 35 71  1  0
 35 72  1  0
 28 67  1  0
 24 62  1  1
 27 64  1  0
 27 65  1  0
 27 66  1  0
 34 68  1  0
 34 69  1  0
 34 70  1  0
 39 74  1  0
 39 75  1  0
 39 76  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 14 54  1  0
 15 55  1  0
  6 44  1  1
 17 56  1  0
 17 57  1  0
 17 58  1  0
 11 50  1  0
 11 51  1  0
 11 52  1  0
 20 60  1  0
 20 61  1  0
 12 53  1  0
  1 42  1  0
  1 43  1  0
M  END


  Mrv1652306212101193D          

 77 84  0  0  0  0            999 V2000
    0.7445    6.4882   -1.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7553    5.1694   -1.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5226    4.2325   -2.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0416    4.4765   -3.3725 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4941    3.0188   -1.6892 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9937    3.1473   -0.3449 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0818    4.3666   -0.3875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1111    5.0867    0.9436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3450    4.2326    2.1930 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1363    2.9133    2.0407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7283    2.5393    3.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2367    3.1341    1.1539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2836    1.7459    1.4803 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0376    1.4763    2.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8204    0.8096    1.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0090    0.5192    0.0562 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8910    0.1528   -1.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222    1.8666    0.0199 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1264   -0.5043    0.4328 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0339    0.3695    1.3761 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3656   -1.7243    1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3610   -1.8371    1.9191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5145   -2.7549    1.0670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5693   -2.3731    0.1783 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1239   -3.6301   -0.5300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5228   -4.7352    0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5020   -5.5843    1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8527   -4.8932    0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5242   -3.9420   -0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7181   -3.7079   -0.3473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4687   -3.3173   -1.1468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5781   -3.6632   -2.5446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6374   -2.2688   -2.2159 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9734   -1.6330   -2.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4338   -1.5267   -2.7106 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8433   -0.5595   -1.6654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0790    0.4016   -2.4258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8009    1.3854   -3.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9315    2.2156   -3.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046    1.5556   -2.9049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8942   -1.2906   -0.6851 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3004    6.9159   -2.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1783    7.1726   -1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8605    3.3151    0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8998    4.0847   -0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9649    5.7700    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7499    5.7366    1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8785    4.8864    2.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6197    4.0400    2.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971    1.6752    3.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3489    3.3541    3.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9497    2.3216    4.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    3.7873    1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958    1.7215    3.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8049    0.4151    1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7537    0.8226   -1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2913   -0.8607   -1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    0.1882   -2.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220    1.8017   -0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0280    0.5176    0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1625   -0.0899    2.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690   -1.9326    0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4095   -4.0343   -1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572   -5.9364    0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9913   -5.0342    1.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9610   -6.4680    1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3940   -5.5909    1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7860   -2.3653   -2.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1871   -0.9002   -1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9935   -1.1131   -3.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504   -2.2215   -3.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7092   -0.9937   -3.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6367   -0.0509   -1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562    2.0893   -4.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1137    1.9033   -3.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0065    3.2636   -3.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1182   -1.7781   -1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
 38 40  2  0  0  0  0
 25 31  1  0  0  0  0
 38 39  1  0  0  0  0
 41 36  1  0  0  0  0
 31 32  1  6  0  0  0
  6 18  1  0  0  0  0
 24 25  1  0  0  0  0
  7  8  1  0  0  0  0
 36 35  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  1  0  0  0
 19 41  1  0  0  0  0
 26 27  1  0  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
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 31 29  1  0  0  0  0
 21 22  2  0  0  0  0
 29 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 63  1  6  0  0  0
 16 17  1  6  0  0  0
 19 20  1  0  0  0  0
 10 11  1  0  0  0  0
 28 26  2  0  0  0  0
  3  4  2  0  0  0  0
 41 77  1  6  0  0  0
 13 20  1  0  0  0  0
 26 25  1  0  0  0  0
 10 12  1  6  0  0  0
 36 37  1  0  0  0  0
  7 45  1  6  0  0  0
 41 24  1  0  0  0  0
  2  1  2  3  0  0  0
 37 38  1  0  0  0  0
 18 59  1  6  0  0  0
 19 16  1  0  0  0  0
 35 33  1  0  0  0  0
 29 30  2  0  0  0  0
 33 32  1  0  0  0  0
 36 73  1  1  0  0  0
 35 71  1  0  0  0  0
 35 72  1  0  0  0  0
 28 67  1  0  0  0  0
 24 62  1  1  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 34 68  1  0  0  0  0
 34 69  1  0  0  0  0
 34 70  1  0  0  0  0
 39 74  1  0  0  0  0
 39 75  1  0  0  0  0
 39 76  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
 14 54  1  0  0  0  0
 15 55  1  0  0  0  0
  6 44  1  1  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 12 53  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041409

> <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(=C([H])C(=O)[C@]33O[C@]3(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]12[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H36O9/c1-14-11-19(34)32-20(14)23-21(18(38-16(3)33)12-29(32,6)41-32)31(26(36)40-23)13-30-10-9-27(31,4)24(30)22-17(7-8-28(30,5)37)15(2)25(35)39-22/h9-11,17-18,20-24,37H,2,7-8,12-13H2,1,3-6H3/t17-,18-,20+,21+,22-,23+,24-,27+,28+,29+,30-,31-,32-/m0/s1

> <INCHI_KEY>
XHGWAUPUDLCPPV-BKAVCMMOSA-N

> <FORMULA>
C32H36O9

> <MOLECULAR_WEIGHT>
564.631

> <EXACT_MASS>
564.235932739

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
58.23220488622881

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,1'S,2R,3'R,5S,5'S,6'R,9S,10S,10'S,11R,11'R,12R)-2-hydroxy-2,3',11,12'-tetramethyl-6-methylidene-7,8',14'-trioxo-2',8,9'-trioxaspiro[tetracyclo[9.2.2.0^{1,10}.0^{5,9}]pentadecane-12,7'-tetracyclo[9.3.0.0^{1,3}.0^{6,10}]tetradecane]-12',14-dien-5'-yl acetate

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
1.967880971666666

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.491781842069905

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.360982978765215

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0212361656232947

> <JCHEM_POLAR_SURFACE_AREA>
128.73000000000002

> <JCHEM_REFRACTIVITY>
143.36369999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,1'S,2R,3'R,5S,5'S,6'R,9S,10S,10'S,11R,11'R,12R)-2-hydroxy-2,3',11,12'-tetramethyl-6-methylidene-7,8',14'-trioxo-2',8,9'-trioxaspiro[tetracyclo[9.2.2.0^{1,10}.0^{5,9}]pentadecane-12,7'-tetracyclo[9.3.0.0^{1,3}.0^{6,10}]tetradecane]-12',14-dien-5'-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 84  0  0  0  0  0  0  0  0999 V2000
    0.7445    6.4882   -1.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7553    5.1694   -1.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5226    4.2325   -2.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0416    4.4765   -3.3725 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4941    3.0188   -1.6892 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9937    3.1473   -0.3449 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0818    4.3666   -0.3875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1111    5.0867    0.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450    4.2326    2.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1363    2.9133    2.0407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7283    2.5393    3.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2367    3.1341    1.1539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2836    1.7459    1.4803 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0376    1.4763    2.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8204    0.8096    1.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0090    0.5192    0.0562 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8910    0.1528   -1.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222    1.8666    0.0199 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1264   -0.5043    0.4328 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0339    0.3695    1.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656   -1.7243    1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3610   -1.8371    1.9191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5145   -2.7549    1.0670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5693   -2.3731    0.1783 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1239   -3.6301   -0.5300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5228   -4.7352    0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5020   -5.5843    1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8527   -4.8932    0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5242   -3.9420   -0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7181   -3.7079   -0.3473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4687   -3.3173   -1.1468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5781   -3.6632   -2.5446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6374   -2.2688   -2.2159 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9734   -1.6330   -2.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4338   -1.5267   -2.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8433   -0.5595   -1.6654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0790    0.4016   -2.4258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8009    1.3854   -3.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9315    2.2156   -3.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046    1.5556   -2.9049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8942   -1.2906   -0.6851 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3004    6.9159   -2.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1783    7.1726   -1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8605    3.3151    0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8998    4.0847   -0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9649    5.7700    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7499    5.7366    1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8785    4.8864    2.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6197    4.0400    2.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971    1.6752    3.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3489    3.3541    3.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9497    2.3216    4.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    3.7873    1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958    1.7215    3.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8049    0.4151    1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7537    0.8226   -1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2913   -0.8607   -1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    0.1882   -2.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220    1.8017   -0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0280    0.5176    0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1625   -0.0899    2.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690   -1.9326    0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4095   -4.0343   -1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572   -5.9364    0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9913   -5.0342    1.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9610   -6.4680    1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3940   -5.5909    1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7860   -2.3653   -2.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1871   -0.9002   -1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9935   -1.1131   -3.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504   -2.2215   -3.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7092   -0.9937   -3.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6367   -0.0509   -1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562    2.0893   -4.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1137    1.9033   -3.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0065    3.2636   -3.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1182   -1.7781   -1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
 38 40  2  0
 25 31  1  0
 38 39  1  0
 41 36  1  0
 31 32  1  6
  6 18  1  0
 24 25  1  0
  7  8  1  0
 36 35  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  1
 19 41  1  0
 26 27  1  0
 13 14  1  1
 14 15  2  0
 15 16  1  0
 16 18  1  0
  7  6  1  0
 31 33  1  0
 33 34  1  1
 31 29  1  0
 21 22  2  0
 29 28  1  0
  6  5  1  0
  5  3  1  0
  3  2  1  0
  7  2  1  0
 25 63  1  6
 16 17  1  6
 19 20  1  0
 10 11  1  0
 28 26  2  0
  3  4  2  0
 41 77  1  6
 13 20  1  0
 26 25  1  0
 10 12  1  6
 36 37  1  0
  7 45  1  6
 41 24  1  0
  2  1  2  3
 37 38  1  0
 18 59  1  6
 19 16  1  0
 35 33  1  0
 29 30  2  0
 33 32  1  0
 36 73  1  1
 35 71  1  0
 35 72  1  0
 28 67  1  0
 24 62  1  1
 27 64  1  0
 27 65  1  0
 27 66  1  0
 34 68  1  0
 34 69  1  0
 34 70  1  0
 39 74  1  0
 39 75  1  0
 39 76  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 14 54  1  0
 15 55  1  0
  6 44  1  1
 17 56  1  0
 17 57  1  0
 17 58  1  0
 11 50  1  0
 11 51  1  0
 11 52  1  0
 20 60  1  0
 20 61  1  0
 12 53  1  0
  1 42  1  0
  1 43  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       0.745   6.488  -1.681  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.755   5.169  -1.452  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.523   4.232  -2.301  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.042   4.476  -3.373  0.00  0.00           O+0
HETATM    5  O   UNK     0       1.494   3.019  -1.689  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.994   3.147  -0.345  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.082   4.367  -0.388  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.111   5.087   0.944  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.345   4.233   2.193  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.136   2.913   2.041  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.728   2.539   3.414  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.237   3.134   1.154  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.284   1.746   1.480  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.038   1.476   2.175  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.820   0.810   1.316  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.009   0.519   0.056  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.891   0.153  -1.120  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.222   1.867   0.020  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.126  -0.504   0.433  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.034   0.370   1.376  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.366  -1.724   1.226  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.361  -1.837   1.919  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.515  -2.755   1.067  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.569  -2.373   0.178  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.124  -3.630  -0.530  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.523  -4.735   0.458  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.502  -5.584   1.138  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.853  -4.893   0.583  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.524  -3.942  -0.319  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.718  -3.708  -0.347  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.469  -3.317  -1.147  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.578  -3.663  -2.545  0.00  0.00           O+0
HETATM   33  C   UNK     0      -3.637  -2.269  -2.216  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.973  -1.633  -2.455  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.434  -1.527  -2.711  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.843  -0.560  -1.665  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.079   0.402  -2.426  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.801   1.385  -3.039  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.932   2.216  -3.932  0.00  0.00           C+0
HETATM   40  O   UNK     0      -3.005   1.556  -2.905  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.894  -1.291  -0.685  0.00  0.00           C+0
HETATM   42  H   UNK     0       1.300   6.916  -2.512  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.178   7.173  -1.059  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.861   3.315   0.306  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.900   4.085  -0.792  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.965   5.770   0.833  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.750   5.737   1.152  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.879   4.886   2.898  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.620   4.040   2.678  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.397   1.675   3.340  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.349   3.354   3.806  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.950   2.322   4.152  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.833   3.787   1.562  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.296   1.722   3.195  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.805   0.415   1.534  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.754   0.823  -1.207  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.291  -0.861  -1.004  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.352   0.188  -2.069  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.622   1.802  -0.667  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.028   0.518   0.943  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.163  -0.090   2.364  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.369  -1.933   0.791  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.410  -4.034  -1.257  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.757  -5.936   0.417  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.991  -5.034   1.932  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.961  -6.468   1.594  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.394  -5.591   1.199  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.786  -2.365  -2.477  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.187  -0.900  -1.671  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.994  -1.113  -3.419  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.650  -2.221  -3.044  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.709  -0.994  -3.629  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.637  -0.051  -1.106  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.256   2.089  -4.967  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.114   1.903  -3.858  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.006   3.264  -3.634  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.118  -1.778  -1.296  0.00  0.00           H+0
CONECT    1    2   42   43                                                  
CONECT    2    3    7    1                                                  
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    6    3                                                       
CONECT    6   18    7    5   44                                             
CONECT    7    8    6    2   45                                             
CONECT    8    7    9   46   47                                             
CONECT    9    8   10   48   49                                             
CONECT   10   13    9   11   12                                             
CONECT   11   10   50   51   52                                             
CONECT   12   10   53                                                       
CONECT   13   10   18   14   20                                             
CONECT   14   13   15   54                                                  
CONECT   15   14   16   55                                                  
CONECT   16   15   18   17   19                                             
CONECT   17   16   56   57   58                                             
CONECT   18    6   13   16   59                                             
CONECT   19   21   41   20   16                                             
CONECT   20   19   13   60   61                                             
CONECT   21   23   19   22                                                  
CONECT   22   21                                                            
CONECT   23   24   21                                                       
CONECT   24   25   23   41   62                                             
CONECT   25   31   24   63   26                                             
CONECT   26   27   28   25                                                  
CONECT   27   26   64   65   66                                             
CONECT   28   29   26   67                                                  
CONECT   29   31   28   30                                                  
CONECT   30   29                                                            
CONECT   31   25   32   33   29                                             
CONECT   32   31   33                                                       
CONECT   33   31   34   35   32                                             
CONECT   34   33   68   69   70                                             
CONECT   35   36   33   71   72                                             
CONECT   36   41   35   37   73                                             
CONECT   37   36   38                                                       
CONECT   38   40   39   37                                                  
CONECT   39   38   74   75   76                                             
CONECT   40   38                                                            
CONECT   41   36   19   77   24                                             
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    6                                                            
CONECT   45    7                                                            
CONECT   46    8                                                            
CONECT   47    8                                                            
CONECT   48    9                                                            
CONECT   49    9                                                            
CONECT   50   11                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   12                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   17                                                            
CONECT   59   18                                                            
CONECT   60   20                                                            
CONECT   61   20                                                            
CONECT   62   24                                                            
CONECT   63   25                                                            
CONECT   64   27                                                            
CONECT   65   27                                                            
CONECT   66   27                                                            
CONECT   67   28                                                            
CONECT   68   34                                                            
CONECT   69   34                                                            
CONECT   70   34                                                            
CONECT   71   35                                                            
CONECT   72   35                                                            
CONECT   73   36                                                            
CONECT   74   39                                                            
CONECT   75   39                                                            
CONECT   76   39                                                            
CONECT   77   41                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  168    0
END

RDKit          3D

77 84  0  0  0  0  0  0  0  0999 V2000
    0.7445    6.4882   -1.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7553    5.1694   -1.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5226    4.2325   -2.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0416    4.4765   -3.3725 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4941    3.0188   -1.6892 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9937    3.1473   -0.3449 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0818    4.3666   -0.3875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1111    5.0867    0.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450    4.2326    2.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1363    2.9133    2.0407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7283    2.5393    3.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2367    3.1341    1.1539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2836    1.7459    1.4803 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0376    1.4763    2.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8204    0.8096    1.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0090    0.5192    0.0562 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8910    0.1528   -1.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222    1.8666    0.0199 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1264   -0.5043    0.4328 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0339    0.3695    1.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656   -1.7243    1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3610   -1.8371    1.9191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5145   -2.7549    1.0670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5693   -2.3731    0.1783 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1239   -3.6301   -0.5300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5228   -4.7352    0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5020   -5.5843    1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8527   -4.8932    0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5242   -3.9420   -0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7181   -3.7079   -0.3473 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5781   -3.6632   -2.5446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6374   -2.2688   -2.2159 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9734   -1.6330   -2.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4338   -1.5267   -2.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8433   -0.5595   -1.6654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0790    0.4016   -2.4258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8009    1.3854   -3.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9315    2.2156   -3.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046    1.5556   -2.9049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8942   -1.2906   -0.6851 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3004    6.9159   -2.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1783    7.1726   -1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8605    3.3151    0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8998    4.0847   -0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9649    5.7700    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7499    5.7366    1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8785    4.8864    2.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6197    4.0400    2.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971    1.6752    3.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3489    3.3541    3.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9497    2.3216    4.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    3.7873    1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958    1.7215    3.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8049    0.4151    1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7537    0.8226   -1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2913   -0.8607   -1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    0.1882   -2.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220    1.8017   -0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0280    0.5176    0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1625   -0.0899    2.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690   -1.9326    0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4095   -4.0343   -1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572   -5.9364    0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9913   -5.0342    1.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9610   -6.4680    1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3940   -5.5909    1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7860   -2.3653   -2.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1871   -0.9002   -1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9935   -1.1131   -3.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504   -2.2215   -3.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7092   -0.9937   -3.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6367   -0.0509   -1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562    2.0893   -4.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1137    1.9033   -3.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0065    3.2636   -3.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1182   -1.7781   -1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
 38 40  2  0
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  2  1  2  3
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  1 42  1  0
  1 43  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1R,1's,2R,3'r,5S,5's,6'r,9S,10S,10's,11R,11'r,12R)-2-Hydroxy-2,3',11,12'-tetramethyl-6-methylidene-7,8',14'-trioxo-2',8,9'-trioxaspiro[tetracyclo[9.2.2.0,.0,]pentadecane-12,7'-tetracyclo[9.3.0.0,.0,]tetradecane]-12',14-dien-5'-yl acetic acid	Generator

Chemical Formula

C₃₂H₃₆O₉

Average Mass

564.6310 Da

Monoisotopic Mass

564.23593 Da

IUPAC Name

(1R,1'S,2R,3'R,5S,5'S,6'R,9S,10S,10'S,11R,11'R,12R)-2-hydroxy-2,3',11,12'-tetramethyl-6-methylidene-7,8',14'-trioxo-2',8,9'-trioxaspiro[tetracyclo[9.2.2.0^{1,10}.0^{5,9}]pentadecane-12,7'-tetracyclo[9.3.0.0^{1,3}.0^{6,10}]tetradecane]-12',14-dien-5'-yl acetate

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(=C([H])C(=O)[C@]33O[C@]3(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]12[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C32H36O9/c1-14-11-19(34)32-20(14)23-21(18(38-16(3)33)12-29(32,6)41-32)31(26(36)40-23)13-30-10-9-27(31,4)24(30)22-17(7-8-28(30,5)37)15(2)25(35)39-22/h9-11,17-18,20-24,37H,2,7-8,12-13H2,1,3-6H3/t17-,18-,20+,21+,22-,23+,24-,27+,28+,29+,30-,31-,32-/m0/s1

InChI Key

XHGWAUPUDLCPPV-BKAVCMMOSA-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

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	2.76	ALOGPS
logP	1.97	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	11.36	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	128.73 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	143.36 m³·mol⁻¹	ChemAxon
Polarizability	58.23 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

60149321

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 E (NP0041409)

MOL for NP0041409 (artanomadimer E)

3D MOL for NP0041409 (artanomadimer E)

3D SDF for NP0041409 (artanomadimer E)

3D-SDF for NP0041409 (artanomadimer E)

PDB for NP0041409 (artanomadimer E)

3D PDB for NP0041409 (artanomadimer E)

SMILES for NP0041409 (artanomadimer E)

INCHI for NP0041409 (artanomadimer E)

Structure for NP0041409 (artanomadimer E)

3D Structure for NP0041409 (artanomadimer E)