NP-MRD: Showing NP-Card for 11-epi-21-hydroxytoonacilide (NP0030686)

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Record Information

Version

2.0

Created at

2021-06-19 21:58:28 UTC

Updated at

2021-06-29 23:58:49 UTC

NP-MRD ID

NP0030686

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11-epi-21-hydroxytoonacilide

Provided By

JEOL Database JEOL Logo

Description

Methyl 2-[(1R,2S)-2-[(R,1bR,2R,3R,4R,5aS,5bR)-2,3-bis(acetyloxy)--[(2R)-2-hydroxy-5-oxo-2,5-dihydrofuran-3-yl]-1b-methyl-5-methylidene-octahydroindeno[1,7a-b]oxiren-4-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. 11-epi-21-hydroxytoonacilide is found in Turraea parvifolia. 11-epi-21-hydroxytoonacilide was first documented in 2003 (Cheplogoi, P. K., et al.). Based on a literature review very few articles have been published on methyl 2-[(1R,2S)-2-[(R,1bR,2R,3R,4R,5aS,5bR)-2,3-bis(acetyloxy)--[(2R)-2-hydroxy-5-oxo-2,5-dihydrofuran-3-yl]-1b-methyl-5-methylidene-octahydroindeno[1,7a-b]oxiren-4-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123583D          

 80 84  0  0  0  0            999 V2000
    3.1630   -1.5877   -2.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875   -0.9854   -1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107   -1.7127    0.3132 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5748   -1.4598    1.4119 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9156   -1.1254    0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2299   -0.2236    2.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0333   -0.1669    3.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2395   -1.3599    4.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371   -1.3822    5.5108 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1454   -2.4663    3.8408 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9369   -3.7205    4.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6017   -2.0052    4.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7484   -2.7678    2.3440 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6604   -3.8758    1.7365 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0449   -4.6267    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4640   -4.5852   -0.5657 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9662   -5.3418    1.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3112   -6.0766   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9033   -1.5820    0.8037 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7967   -1.9806    2.1898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641   -2.7482    2.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2316   -3.0051    4.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1228   -3.1784    1.7978 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2512   -0.1639    0.6237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1781   -0.2590    0.8500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458    0.1096    2.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245   -0.1187    2.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9678    0.5563    2.9850 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4666    0.3857   -0.8079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2954   -0.4615   -1.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1326    1.9216   -0.9868 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3013    2.3518   -1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0317    2.8499   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3587    3.1277   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2967    3.5451   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3869    2.8147   -1.9729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1061    2.3441   -2.3602 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5462    3.2382   -3.2949 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860    2.3508   -2.1475 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3126    1.5031   -1.9359 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7318    1.4639   -0.5785 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675    0.3385   -1.0785 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2480   -1.0910   -3.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5763   -2.5905   -2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906   -2.7769    0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1786   -1.8725   -0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7506   -1.0677    1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8826   -0.1547    0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1051    0.7100    1.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7221    0.7392    4.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9348   -4.1404    4.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0440   -3.4828    5.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -4.5069    4.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3145   -2.7315    3.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7982   -1.0362    3.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8332   -1.8782    5.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523   -3.2188    2.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318   -3.4831    1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9049   -4.6490    2.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9924   -6.8139   -0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4642   -6.6062    0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9302   -5.3967   -0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3252   -2.2920    0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5803   -3.6952    4.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1809   -3.4513    4.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1075   -2.0632    4.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6950    0.5294    1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6265    0.4170    1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3372   -1.1887    2.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5020    0.2643    3.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3737   -0.4646   -1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0252   -1.5078   -1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1276   -0.0884   -2.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167    2.4292   -0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613    3.0232    0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2052    1.3511   -2.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1398    3.2030   -4.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3216    3.4184   -2.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6716    2.1256   -3.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    1.4629   -2.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
 39 31  1  0  0  0  0
 31 29  1  0  0  0  0
 34 33  1  0  0  0  0
  4  5  1  6  0  0  0
 33 32  2  0  0  0  0
 10 11  1  1  0  0  0
  7  8  1  0  0  0  0
 10 12  1  0  0  0  0
  4  3  1  0  0  0  0
 24 25  1  0  0  0  0
 13 14  1  0  0  0  0
 29 30  1  6  0  0  0
 31 32  1  0  0  0  0
  1  2  2  3  0  0  0
 25 26  1  0  0  0  0
  3  2  1  0  0  0  0
 26 27  1  0  0  0  0
 32 37  1  0  0  0  0
 26 28  2  0  0  0  0
  8  9  2  0  0  0  0
 37 36  1  0  0  0  0
 37 38  1  0  0  0  0
  7  6  2  0  0  0  0
 34 35  2  0  0  0  0
  3 19  1  0  0  0  0
 42 41  1  1  0  0  0
 40 41  1  0  0  0  0
  2 42  1  0  0  0  0
 13 57  1  1  0  0  0
 29 24  1  0  0  0  0
 14 15  1  0  0  0  0
 24 19  1  0  0  0  0
 15 17  1  0  0  0  0
 29 42  1  0  0  0  0
 15 16  2  0  0  0  0
  8 10  1  0  0  0  0
 17 18  1  0  0  0  0
 10 13  1  0  0  0  0
 19 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
 20 21  1  0  0  0  0
 42 40  1  0  0  0  0
 36 34  1  0  0  0  0
 21 22  1  0  0  0  0
 40 39  1  0  0  0  0
 21 23  2  0  0  0  0
 37 76  1  6  0  0  0
 33 75  1  0  0  0  0
  7 50  1  0  0  0  0
 14 58  1  0  0  0  0
 14 59  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  3 45  1  6  0  0  0
 24 67  1  1  0  0  0
 19 63  1  6  0  0  0
 40 80  1  6  0  0  0
 39 78  1  0  0  0  0
 39 79  1  0  0  0  0
 31 74  1  1  0  0  0
  5 46  1  0  0  0  0
  5 47  1  0  0  0  0
  5 48  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 12 54  1  0  0  0  0
 12 55  1  0  0  0  0
 12 56  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 38 77  1  0  0  0  0
 18 60  1  0  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
  6 49  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
M  END

     RDKit          3D

 80 84  0  0  0  0  0  0  0  0999 V2000
    3.1630   -1.5877   -2.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875   -0.9854   -1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107   -1.7127    0.3132 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5748   -1.4598    1.4119 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9156   -1.1254    0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2299   -0.2236    2.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0333   -0.1669    3.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2395   -1.3599    4.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371   -1.3822    5.5108 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1454   -2.4663    3.8408 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9369   -3.7205    4.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6017   -2.0052    4.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7484   -2.7678    2.3440 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6604   -3.8758    1.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0449   -4.6267    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4640   -4.5852   -0.5657 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9662   -5.3418    1.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3112   -6.0766   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9033   -1.5820    0.8037 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7967   -1.9806    2.1898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641   -2.7482    2.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2316   -3.0051    4.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1228   -3.1784    1.7978 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2512   -0.1639    0.6237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1781   -0.2590    0.8500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458    0.1096    2.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245   -0.1187    2.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9678    0.5563    2.9850 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4666    0.3857   -0.8079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2954   -0.4615   -1.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1326    1.9216   -0.9868 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3013    2.3518   -1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0317    2.8499   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3587    3.1277   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2967    3.5451   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3869    2.8147   -1.9729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1061    2.3441   -2.3602 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5462    3.2382   -3.2949 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860    2.3508   -2.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3126    1.5031   -1.9359 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7318    1.4639   -0.5785 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675    0.3385   -1.0785 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2480   -1.0910   -3.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5763   -2.5905   -2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906   -2.7769    0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1786   -1.8725   -0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7506   -1.0677    1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8826   -0.1547    0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1051    0.7100    1.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7221    0.7392    4.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9348   -4.1404    4.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0440   -3.4828    5.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -4.5069    4.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3145   -2.7315    3.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7982   -1.0362    3.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8332   -1.8782    5.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523   -3.2188    2.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318   -3.4831    1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9049   -4.6490    2.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9924   -6.8139   -0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4642   -6.6062    0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9302   -5.3967   -0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3252   -2.2920    0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5803   -3.6952    4.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1809   -3.4513    4.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1075   -2.0632    4.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6950    0.5294    1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6265    0.4170    1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3372   -1.1887    2.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5020    0.2643    3.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3737   -0.4646   -1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0252   -1.5078   -1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1276   -0.0884   -2.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167    2.4292   -0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613    3.0232    0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2052    1.3511   -2.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1398    3.2030   -4.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3216    3.4184   -2.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6716    2.1256   -3.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    1.4629   -2.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
 39 31  1  0
 31 29  1  0
 34 33  1  0
  4  5  1  6
 33 32  2  0
 10 11  1  1
  7  8  1  0
 10 12  1  0
  4  3  1  0
 24 25  1  0
 13 14  1  0
 29 30  1  6
 31 32  1  0
  1  2  2  3
 25 26  1  0
  3  2  1  0
 26 27  1  0
 32 37  1  0
 26 28  2  0
  8  9  2  0
 37 36  1  0
 37 38  1  0
  7  6  2  0
 34 35  2  0
  3 19  1  0
 42 41  1  1
 40 41  1  0
  2 42  1  0
 13 57  1  1
 29 24  1  0
 14 15  1  0
 24 19  1  0
 15 17  1  0
 29 42  1  0
 15 16  2  0
  8 10  1  0
 17 18  1  0
 10 13  1  0
 19 20  1  0
  4  6  1  0
  4 13  1  0
 20 21  1  0
 42 40  1  0
 36 34  1  0
 21 22  1  0
 40 39  1  0
 21 23  2  0
 37 76  1  6
 33 75  1  0
  7 50  1  0
 14 58  1  0
 14 59  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  6
 24 67  1  1
 19 63  1  6
 40 80  1  6
 39 78  1  0
 39 79  1  0
 31 74  1  1
  5 46  1  0
  5 47  1  0
  5 48  1  0
 11 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 12 56  1  0
 30 71  1  0
 30 72  1  0
 30 73  1  0
 27 68  1  0
 27 69  1  0
 27 70  1  0
 38 77  1  0
 18 60  1  0
 18 61  1  0
 18 62  1  0
  6 49  1  0
 22 64  1  0
 22 65  1  0
 22 66  1  0
M  END


  Mrv1652306192123583D          

 80 84  0  0  0  0            999 V2000
    3.1630   -1.5877   -2.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875   -0.9854   -1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107   -1.7127    0.3132 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5748   -1.4598    1.4119 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9156   -1.1254    0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2299   -0.2236    2.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0333   -0.1669    3.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2395   -1.3599    4.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371   -1.3822    5.5108 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1454   -2.4663    3.8408 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9369   -3.7205    4.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6017   -2.0052    4.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7484   -2.7678    2.3440 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6604   -3.8758    1.7365 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0449   -4.6267    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4640   -4.5852   -0.5657 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9662   -5.3418    1.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3112   -6.0766   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9033   -1.5820    0.8037 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7967   -1.9806    2.1898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641   -2.7482    2.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2316   -3.0051    4.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1228   -3.1784    1.7978 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2512   -0.1639    0.6237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1781   -0.2590    0.8500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458    0.1096    2.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245   -0.1187    2.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9678    0.5563    2.9850 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4666    0.3857   -0.8079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2954   -0.4615   -1.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1326    1.9216   -0.9868 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3013    2.3518   -1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0317    2.8499   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3587    3.1277   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2967    3.5451   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3869    2.8147   -1.9729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1061    2.3441   -2.3602 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5462    3.2382   -3.2949 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860    2.3508   -2.1475 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3126    1.5031   -1.9359 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7318    1.4639   -0.5785 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675    0.3385   -1.0785 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2480   -1.0910   -3.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5763   -2.5905   -2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906   -2.7769    0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1786   -1.8725   -0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7506   -1.0677    1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8826   -0.1547    0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1051    0.7100    1.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7221    0.7392    4.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9348   -4.1404    4.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0440   -3.4828    5.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -4.5069    4.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3145   -2.7315    3.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7982   -1.0362    3.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8332   -1.8782    5.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523   -3.2188    2.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318   -3.4831    1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9049   -4.6490    2.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9924   -6.8139   -0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4642   -6.6062    0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9302   -5.3967   -0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3252   -2.2920    0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5803   -3.6952    4.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1809   -3.4513    4.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1075   -2.0632    4.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6950    0.5294    1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6265    0.4170    1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3372   -1.1887    2.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5020    0.2643    3.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3737   -0.4646   -1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0252   -1.5078   -1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1276   -0.0884   -2.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167    2.4292   -0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613    3.0232    0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2052    1.3511   -2.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1398    3.2030   -4.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3216    3.4184   -2.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6716    2.1256   -3.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    1.4629   -2.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
 39 31  1  0  0  0  0
 31 29  1  0  0  0  0
 34 33  1  0  0  0  0
  4  5  1  6  0  0  0
 33 32  2  0  0  0  0
 10 11  1  1  0  0  0
  7  8  1  0  0  0  0
 10 12  1  0  0  0  0
  4  3  1  0  0  0  0
 24 25  1  0  0  0  0
 13 14  1  0  0  0  0
 29 30  1  6  0  0  0
 31 32  1  0  0  0  0
  1  2  2  3  0  0  0
 25 26  1  0  0  0  0
  3  2  1  0  0  0  0
 26 27  1  0  0  0  0
 32 37  1  0  0  0  0
 26 28  2  0  0  0  0
  8  9  2  0  0  0  0
 37 36  1  0  0  0  0
 37 38  1  0  0  0  0
  7  6  2  0  0  0  0
 34 35  2  0  0  0  0
  3 19  1  0  0  0  0
 42 41  1  1  0  0  0
 40 41  1  0  0  0  0
  2 42  1  0  0  0  0
 13 57  1  1  0  0  0
 29 24  1  0  0  0  0
 14 15  1  0  0  0  0
 24 19  1  0  0  0  0
 15 17  1  0  0  0  0
 29 42  1  0  0  0  0
 15 16  2  0  0  0  0
  8 10  1  0  0  0  0
 17 18  1  0  0  0  0
 10 13  1  0  0  0  0
 19 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
 20 21  1  0  0  0  0
 42 40  1  0  0  0  0
 36 34  1  0  0  0  0
 21 22  1  0  0  0  0
 40 39  1  0  0  0  0
 21 23  2  0  0  0  0
 37 76  1  6  0  0  0
 33 75  1  0  0  0  0
  7 50  1  0  0  0  0
 14 58  1  0  0  0  0
 14 59  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  3 45  1  6  0  0  0
 24 67  1  1  0  0  0
 19 63  1  6  0  0  0
 40 80  1  6  0  0  0
 39 78  1  0  0  0  0
 39 79  1  0  0  0  0
 31 74  1  1  0  0  0
  5 46  1  0  0  0  0
  5 47  1  0  0  0  0
  5 48  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 12 54  1  0  0  0  0
 12 55  1  0  0  0  0
 12 56  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 38 77  1  0  0  0  0
 18 60  1  0  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
  6 49  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030686

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])OC(=O)C([H])=C1[C@]1([H])C([H])([H])[C@@]2([H])O[C@]22C(=C([H])[H])[C@]([H])([C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]12C([H])([H])[H])[C@]1(C([H])=C([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H38O11/c1-14-24(29(6)10-9-20(34)28(4,5)19(29)13-22(35)38-8)25(39-15(2)32)26(40-16(3)33)30(7)18(12-21-31(14,30)42-21)17-11-23(36)41-27(17)37/h9-11,18-19,21,24-27,37H,1,12-13H2,2-8H3/t18-,19-,21+,24+,25+,26-,27+,29-,30+,31+/m0/s1

> <INCHI_KEY>
XOWAOIDYRGQZSZ-NTSJJAPYSA-N

> <FORMULA>
C31H38O11

> <MOLECULAR_WEIGHT>
586.634

> <EXACT_MASS>
586.241412044

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
58.45167001432597

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[(1R,2S)-2-[(3R,3aR,4R,5R,6R,7aS,7bR)-4,5-bis(acetyloxy)-3-[(2R)-2-hydroxy-5-oxo-2,5-dihydrofuran-3-yl]-3a-methyl-7-methylidene-octahydroindeno[3,3a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.2130001366666665

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.783083108036765

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.925414290445537

> <JCHEM_PKA_STRONGEST_BASIC>
-4.202106492549404

> <JCHEM_POLAR_SURFACE_AREA>
155.03000000000003

> <JCHEM_REFRACTIVITY>
145.30379999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl [(1R,2S)-2-[(3R,3aR,4R,5R,6R,7aS,7bR)-4,5-bis(acetyloxy)-3-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]-3a-methyl-7-methylidene-hexahydroindeno[3,3a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 84  0  0  0  0  0  0  0  0999 V2000
    3.1630   -1.5877   -2.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875   -0.9854   -1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107   -1.7127    0.3132 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5748   -1.4598    1.4119 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9156   -1.1254    0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2299   -0.2236    2.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0333   -0.1669    3.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2395   -1.3599    4.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371   -1.3822    5.5108 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1454   -2.4663    3.8408 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9369   -3.7205    4.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6017   -2.0052    4.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7484   -2.7678    2.3440 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6604   -3.8758    1.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0449   -4.6267    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4640   -4.5852   -0.5657 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9662   -5.3418    1.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3112   -6.0766   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9033   -1.5820    0.8037 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7967   -1.9806    2.1898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641   -2.7482    2.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2316   -3.0051    4.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1228   -3.1784    1.7978 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2512   -0.1639    0.6237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1781   -0.2590    0.8500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458    0.1096    2.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245   -0.1187    2.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9678    0.5563    2.9850 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4666    0.3857   -0.8079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2954   -0.4615   -1.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1326    1.9216   -0.9868 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3013    2.3518   -1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0317    2.8499   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3587    3.1277   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2967    3.5451   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3869    2.8147   -1.9729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1061    2.3441   -2.3602 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5462    3.2382   -3.2949 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860    2.3508   -2.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3126    1.5031   -1.9359 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7318    1.4639   -0.5785 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675    0.3385   -1.0785 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2480   -1.0910   -3.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5763   -2.5905   -2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906   -2.7769    0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1786   -1.8725   -0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7506   -1.0677    1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8826   -0.1547    0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1051    0.7100    1.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7221    0.7392    4.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9348   -4.1404    4.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0440   -3.4828    5.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -4.5069    4.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3145   -2.7315    3.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7982   -1.0362    3.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8332   -1.8782    5.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523   -3.2188    2.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318   -3.4831    1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9049   -4.6490    2.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9924   -6.8139   -0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4642   -6.6062    0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9302   -5.3967   -0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3252   -2.2920    0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5803   -3.6952    4.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1809   -3.4513    4.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1075   -2.0632    4.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6950    0.5294    1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6265    0.4170    1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3372   -1.1887    2.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5020    0.2643    3.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3737   -0.4646   -1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0252   -1.5078   -1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1276   -0.0884   -2.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167    2.4292   -0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613    3.0232    0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2052    1.3511   -2.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1398    3.2030   -4.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3216    3.4184   -2.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6716    2.1256   -3.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    1.4629   -2.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
 39 31  1  0
 31 29  1  0
 34 33  1  0
  4  5  1  6
 33 32  2  0
 10 11  1  1
  7  8  1  0
 10 12  1  0
  4  3  1  0
 24 25  1  0
 13 14  1  0
 29 30  1  6
 31 32  1  0
  1  2  2  3
 25 26  1  0
  3  2  1  0
 26 27  1  0
 32 37  1  0
 26 28  2  0
  8  9  2  0
 37 36  1  0
 37 38  1  0
  7  6  2  0
 34 35  2  0
  3 19  1  0
 42 41  1  1
 40 41  1  0
  2 42  1  0
 13 57  1  1
 29 24  1  0
 14 15  1  0
 24 19  1  0
 15 17  1  0
 29 42  1  0
 15 16  2  0
  8 10  1  0
 17 18  1  0
 10 13  1  0
 19 20  1  0
  4  6  1  0
  4 13  1  0
 20 21  1  0
 42 40  1  0
 36 34  1  0
 21 22  1  0
 40 39  1  0
 21 23  2  0
 37 76  1  6
 33 75  1  0
  7 50  1  0
 14 58  1  0
 14 59  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  6
 24 67  1  1
 19 63  1  6
 40 80  1  6
 39 78  1  0
 39 79  1  0
 31 74  1  1
  5 46  1  0
  5 47  1  0
  5 48  1  0
 11 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 12 56  1  0
 30 71  1  0
 30 72  1  0
 30 73  1  0
 27 68  1  0
 27 69  1  0
 27 70  1  0
 38 77  1  0
 18 60  1  0
 18 61  1  0
 18 62  1  0
  6 49  1  0
 22 64  1  0
 22 65  1  0
 22 66  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       3.163  -1.588  -2.094  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.587  -0.985  -1.038  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.411  -1.713   0.313  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.575  -1.460   1.412  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.916  -1.125   0.705  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.230  -0.224   2.230  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.033  -0.167   3.551  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.240  -1.360   4.389  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.737  -1.382   5.511  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.145  -2.466   3.841  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.937  -3.720   4.727  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.602  -2.005   4.028  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.748  -2.768   2.344  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.660  -3.876   1.736  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.045  -4.627   0.582  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.464  -4.585  -0.566  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.966  -5.342   1.003  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.311  -6.077  -0.032  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.903  -1.582   0.804  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.797  -1.981   2.190  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.264  -2.748   2.555  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.232  -3.005   4.029  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.123  -3.178   1.798  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.251  -0.164   0.624  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.178  -0.259   0.850  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.646   0.110   2.072  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.124  -0.119   2.147  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.968   0.556   2.985  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.467   0.386  -0.808  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.295  -0.462  -1.861  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.133   1.922  -0.987  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.301   2.352  -1.116  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.032   2.850  -0.117  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.359   3.128  -0.654  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.297   3.545  -0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -3.387   2.815  -1.973  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.106   2.344  -2.360  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.546   3.238  -3.295  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.086   2.351  -2.147  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.313   1.503  -1.936  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.732   1.464  -0.579  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.968   0.339  -1.079  0.00  0.00           C+0
HETATM   43  H   UNK     0       3.248  -1.091  -3.055  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.576  -2.591  -2.030  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.491  -2.777   0.071  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.179  -1.873  -0.050  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.751  -1.068   1.408  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.883  -0.155   0.196  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.105   0.710   1.686  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.722   0.739   4.057  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.935  -4.140   4.590  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.044  -3.483   5.792  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.668  -4.507   4.517  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.314  -2.732   3.625  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.798  -1.036   3.561  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.833  -1.878   5.093  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.752  -3.219   2.415  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.632  -3.483   1.422  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.905  -4.649   2.471  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.992  -6.814  -0.468  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.464  -6.606   0.412  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.930  -5.397  -0.801  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.325  -2.292   0.198  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.580  -3.695   4.266  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.181  -3.451   4.339  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.108  -2.063   4.570  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.695   0.529   1.347  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.627   0.417   1.337  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.337  -1.189   2.088  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.502   0.264   3.099  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.374  -0.465  -1.676  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.025  -1.508  -1.868  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.128  -0.088  -2.878  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.517   2.429  -0.086  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.761   3.023   0.910  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.205   1.351  -2.804  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.140   3.203  -4.064  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.322   3.418  -2.096  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.672   2.126  -3.134  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.037   1.463  -2.730  0.00  0.00           H+0
CONECT    1    2   43   44                                                  
CONECT    2    1    3   42                                                  
CONECT    3    4    2   19   45                                             
CONECT    4    5    3    6   13                                             
CONECT    5    4   46   47   48                                             
CONECT    6    7    4   49                                                  
CONECT    7    8    6   50                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10   11   12    8   13                                             
CONECT   11   10   51   52   53                                             
CONECT   12   10   54   55   56                                             
CONECT   13   14   57   10    4                                             
CONECT   14   13   15   58   59                                             
CONECT   15   14   17   16                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   60   61   62                                             
CONECT   19    3   24   20   63                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21   64   65   66                                             
CONECT   23   21                                                            
CONECT   24   25   29   19   67                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26   68   69   70                                             
CONECT   28   26                                                            
CONECT   29   31   30   24   42                                             
CONECT   30   29   71   72   73                                             
CONECT   31   39   29   32   74                                             
CONECT   32   33   31   37                                                  
CONECT   33   34   32   75                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   37   34                                                       
CONECT   37   32   36   38   76                                             
CONECT   38   37   77                                                       
CONECT   39   31   40   78   79                                             
CONECT   40   41   42   39   80                                             
CONECT   41   42   40                                                       
CONECT   42   41    2   29   40                                             
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    3                                                            
CONECT   46    5                                                            
CONECT   47    5                                                            
CONECT   48    5                                                            
CONECT   49    6                                                            
CONECT   50    7                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   11                                                            
CONECT   54   12                                                            
CONECT   55   12                                                            
CONECT   56   12                                                            
CONECT   57   13                                                            
CONECT   58   14                                                            
CONECT   59   14                                                            
CONECT   60   18                                                            
CONECT   61   18                                                            
CONECT   62   18                                                            
CONECT   63   19                                                            
CONECT   64   22                                                            
CONECT   65   22                                                            
CONECT   66   22                                                            
CONECT   67   24                                                            
CONECT   68   27                                                            
CONECT   69   27                                                            
CONECT   70   27                                                            
CONECT   71   30                                                            
CONECT   72   30                                                            
CONECT   73   30                                                            
CONECT   74   31                                                            
CONECT   75   33                                                            
CONECT   76   37                                                            
CONECT   77   38                                                            
CONECT   78   39                                                            
CONECT   79   39                                                            
CONECT   80   40                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  168    0
END

RDKit          3D

80 84  0  0  0  0  0  0  0  0999 V2000
    3.1630   -1.5877   -2.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875   -0.9854   -1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107   -1.7127    0.3132 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5748   -1.4598    1.4119 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9156   -1.1254    0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2299   -0.2236    2.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0333   -0.1669    3.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2395   -1.3599    4.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371   -1.3822    5.5108 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1454   -2.4663    3.8408 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9369   -3.7205    4.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6017   -2.0052    4.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7484   -2.7678    2.3440 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6604   -3.8758    1.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0449   -4.6267    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3112   -6.0766   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9033   -1.5820    0.8037 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7967   -1.9806    2.1898 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2316   -3.0051    4.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1228   -3.1784    1.7978 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2512   -0.1639    0.6237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1781   -0.2590    0.8500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458    0.1096    2.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245   -0.1187    2.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9678    0.5563    2.9850 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4666    0.3857   -0.8079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2954   -0.4615   -1.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1326    1.9216   -0.9868 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3013    2.3518   -1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0317    2.8499   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3587    3.1277   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2967    3.5451   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3126    1.5031   -1.9359 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.2480   -1.0910   -3.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5763   -2.5905   -2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906   -2.7769    0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1786   -1.8725   -0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7506   -1.0677    1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8826   -0.1547    0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1051    0.7100    1.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7221    0.7392    4.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0440   -3.4828    5.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -4.5069    4.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3145   -2.7315    3.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7982   -1.0362    3.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8332   -1.8782    5.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523   -3.2188    2.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318   -3.4831    1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9049   -4.6490    2.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9924   -6.8139   -0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4642   -6.6062    0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9302   -5.3967   -0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3252   -2.2920    0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5803   -3.6952    4.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1809   -3.4513    4.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1075   -2.0632    4.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6950    0.5294    1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6265    0.4170    1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3372   -1.1887    2.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5020    0.2643    3.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3737   -0.4646   -1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0252   -1.5078   -1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1276   -0.0884   -2.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167    2.4292   -0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613    3.0232    0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2052    1.3511   -2.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1398    3.2030   -4.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3216    3.4184   -2.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6716    2.1256   -3.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    1.4629   -2.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
 39 31  1  0
 31 29  1  0
 34 33  1  0
  4  5  1  6
 33 32  2  0
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  7  8  1  0
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  4  3  1  0
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  1  2  2  3
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 22 66  1  0
M  END

View in JSmol

Synonyms

Value	Source
Methyl 2-[(1R,2S)-2-[(R,1BR,2R,3R,4R,5as,5BR)-2,3-bis(acetyloxy)--[(2R)-2-hydroxy-5-oxo-2,5-dihydrofuran-3-yl]-1b-methyl-5-methylidene-octahydroindeno[1,7a-b]oxiren-4-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetic acid	Generator

Chemical Formula

C₃₁H₃₈O₁₁

Average Mass

586.6340 Da

Monoisotopic Mass

586.24141 Da

IUPAC Name

methyl 2-[(1R,2S)-2-[(3R,3aR,4R,5R,6R,7aS,7bR)-4,5-bis(acetyloxy)-3-[(2R)-2-hydroxy-5-oxo-2,5-dihydrofuran-3-yl]-3a-methyl-7-methylidene-octahydroindeno[3,3a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate

Traditional Name

methyl [(1R,2S)-2-[(3R,3aR,4R,5R,6R,7aS,7bR)-4,5-bis(acetyloxy)-3-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]-3a-methyl-7-methylidene-hexahydroindeno[3,3a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])OC(=O)C([H])=C1[C@]1([H])C([H])([H])[C@@]2([H])O[C@]22C(=C([H])[H])[C@]([H])([C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]12C([H])([H])[H])[C@]1(C([H])=C([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C31H38O11/c1-14-24(29(6)10-9-20(34)28(4,5)19(29)13-22(35)38-8)25(39-15(2)32)26(40-16(3)33)30(7)18(12-21-31(14,30)42-21)17-11-23(36)41-27(17)37/h9-11,18-19,21,24-27,37H,1,12-13H2,2-8H3/t18-,19-,21+,24+,25+,26-,27+,29-,30+,31+/m0/s1

InChI Key

XOWAOIDYRGQZSZ-NTSJJAPYSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Turraea parvifolia	JEOL database	Cheplogoi, P. K., et al., Phytochemistry 62, 1173 (2003)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Cyclohexenone
2-furanone
Oxane
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carboxylic acid ester
Hemiacetal
Ketone
Cyclic ketone
Lactone
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
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	2.3	ALOGPS
logP	2.21	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	6.93	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	155.03 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	145.3 m³·mol⁻¹	ChemAxon
Polarizability	58.45 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

552937

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

637307

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cheplogoi, P. K., et al. (2003). Cheplogoi, P. K., et al., Phytochemistry 62, 1173 (2003). Phytochem..

Showing NP-Card for 11-epi-21-hydroxytoonacilide (NP0030686)

MOL for NP0030686 (11-epi-21-hydroxytoonacilide)

3D MOL for NP0030686 (11-epi-21-hydroxytoonacilide)

3D SDF for NP0030686 (11-epi-21-hydroxytoonacilide)

3D-SDF for NP0030686 (11-epi-21-hydroxytoonacilide)

PDB for NP0030686 (11-epi-21-hydroxytoonacilide)

3D PDB for NP0030686 (11-epi-21-hydroxytoonacilide)

SMILES for NP0030686 (11-epi-21-hydroxytoonacilide)

INCHI for NP0030686 (11-epi-21-hydroxytoonacilide)

Structure for NP0030686 (11-epi-21-hydroxytoonacilide)

3D Structure for NP0030686 (11-epi-21-hydroxytoonacilide)