NP-MRD: Showing NP-Card for bisacutifolone A (NP0029748)

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Record Information

Version

2.0

Created at

2021-06-19 21:17:29 UTC

Updated at

2021-06-29 23:57:19 UTC

NP-MRD ID

NP0029748

Secondary Accession Numbers

None

Natural Product Identification

Common Name

bisacutifolone A

Provided By

JEOL Database JEOL Logo

Description

bisacutifolone A is found in Porella acutifolia and Porella acutifolia subsp. tosana. bisacutifolone A was first documented in 2000 (Hashimoto, T., et al.). Based on a literature review very few articles have been published on Bisacutifolone A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123173D          

 83 87  0  0  0  0            999 V2000
   -4.0398   -2.7346   -1.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780   -2.0922   -1.0510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922   -2.0573   -1.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6127   -2.6052   -2.8023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6995   -1.3687   -0.8955 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2956   -0.1894   -0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0936    0.5927   -0.6299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7946    0.1061    1.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3266   -0.9093    2.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3191   -2.3427    1.5212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6570   -3.0131    1.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0636   -2.4201    0.0096 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0746   -3.8891   -0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5630   -2.0428   -0.1804 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6600   -1.5862   -1.6252 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.0615    2.5260    0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2475    2.3175    0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964    3.2611    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3177    3.1330    0.1203 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4677    4.2782   -0.9476 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0445    5.6672   -0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2073    6.5516   -1.4889 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2561    5.8451    0.6787 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7803    7.1274    1.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8294    3.7011   -2.3750 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9634    4.3521   -3.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5264    3.6637   -3.1654 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.8110   -3.7943   -1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9456   -2.6577   -1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6574   -4.0772    1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7760    1.4558    1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7350    7.3037    0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9529    7.1402    2.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586    7.9127    0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1301    2.6479   -2.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6908    5.3409   -3.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8661    4.4410   -2.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162    3.7392   -4.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5361    2.8828   -3.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
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 35 36  1  0  0  0  0
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  5  3  1  6  0  0  0
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M  END

     RDKit          3D

 83 87  0  0  0  0  0  0  0  0999 V2000
   -4.0398   -2.7346   -1.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780   -2.0922   -1.0510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922   -2.0573   -1.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6127   -2.6052   -2.8023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6995   -1.3687   -0.8955 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2956   -0.1894   -0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0936    0.5927   -0.6299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7946    0.1061    1.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3266   -0.9093    2.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3191   -2.3427    1.5212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6570   -3.0131    1.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0636   -2.4201    0.0096 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.5169    2.6961    3.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9880    1.8253    1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7760    1.4558    1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7350    7.3037    0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9529    7.1402    2.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586    7.9127    0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1301    2.6479   -2.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6908    5.3409   -3.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8661    4.4410   -2.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162    3.7392   -4.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5361    2.8828   -3.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3306    4.6158   -3.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4432    2.3232   -1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5250    3.5540   -2.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3825    6.0777   -2.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4334    6.4652   -0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8068    5.6595   -1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    3.4858    0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4624    5.6735    1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1086    5.1524    1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3920    4.3869    2.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
 35 36  1  0
 22 21  1  0
 18 20  1  0
 20 21  1  0
 18  9  1  0
 36 38  1  0
  9  8  2  0
 36 37  1  6
 36 27  1  0
 27 28  1  1
  9 10  1  0
  8  6  1  0
  6  5  1  0
 12 10  1  0
 12  5  1  0
 32 33  1  0
 23 24  2  0
 38 39  1  0
 23 38  1  0
 25 26  2  0
  5 16  1  0
 16 15  1  0
 15 14  1  0
 14 12  1  0
 24 25  1  0
  6  7  2  0
 23 22  1  0
 18 19  1  0
 25 27  1  0
 22 64  1  1
 28 29  2  0
 10 11  1  0
 27 32  1  0
 12 13  1  6
 28 30  1  0
 16 17  1  0
 32 34  1  0
  5  3  1  6
 30 31  1  0
  3  2  1  0
 22  8  1  0
  3  4  2  0
 34 35  1  0
  2  1  1  0
 24 65  1  0
 38 80  1  6
 32 69  1  1
 34 73  1  0
 34 74  1  0
 35 75  1  0
 35 76  1  0
 37 77  1  0
 37 78  1  0
 37 79  1  0
 33 70  1  0
 33 71  1  0
 33 72  1  0
 39 81  1  0
 39 82  1  0
 39 83  1  0
 31 66  1  0
 31 67  1  0
 31 68  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 18 58  1  6
 10 43  1  1
 16 54  1  1
 15 52  1  0
 15 53  1  0
 14 50  1  0
 14 51  1  0
 19 59  1  0
 11 44  1  0
 11 45  1  0
 11 46  1  0
 13 47  1  0
 13 48  1  0
 13 49  1  0
 17 55  1  0
 17 56  1  0
 17 57  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
M  END


  Mrv1652306192123173D          

 83 87  0  0  0  0            999 V2000
   -4.0398   -2.7346   -1.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780   -2.0922   -1.0510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922   -2.0573   -1.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6127   -2.6052   -2.8023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6995   -1.3687   -0.8955 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2956   -0.1894   -0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0936    0.5927   -0.6299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7946    0.1061    1.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3266   -0.9093    2.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3191   -2.3427    1.5212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6570   -3.0131    1.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0636   -2.4201    0.0096 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0746   -3.8891   -0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5630   -2.0428   -0.1804 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6600   -1.5862   -1.6252 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4303   -0.6995   -1.7721 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1228   -0.3634   -3.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1989   -0.6890    3.4256 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7504   -1.2386    4.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4310    0.7793    3.7847 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7109    1.6594    3.2824 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9389    1.5397    1.7579 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0615    2.5260    0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2475    2.3175    0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964    3.2611    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3177    3.1330    0.1203 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4677    4.2782   -0.9476 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0445    5.6672   -0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2073    6.5516   -1.4889 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2561    5.8451    0.6787 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7803    7.1274    1.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8294    3.7011   -2.3750 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9634    4.3521   -3.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5264    3.6637   -3.1654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5066    3.3768   -2.0912 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1144    4.3067   -0.9079 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7115    5.7042   -1.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558    3.7675    0.4191 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8706    4.8048    1.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8110   -3.7943   -1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9456   -2.6577   -1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2220   -2.2369   -2.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4602   -2.8919    2.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6574   -4.0772    1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5033   -2.5388    1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8556   -2.9638    2.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3030   -4.0238   -1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1116   -4.2377   -0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4978   -4.5669    0.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2406   -2.8790    0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631   -1.2195    0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6307   -2.4341   -2.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5874   -1.0349   -1.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022    0.2599   -1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809   -1.2534   -3.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8214    0.1825   -3.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9137    0.2746   -3.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417   -1.2328    3.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3755   -1.1742    5.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3811    1.1210    3.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111    0.8946    4.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6340    1.3643    3.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5169    2.6961    3.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9880    1.8253    1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7760    1.4558    1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7350    7.3037    0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9529    7.1402    2.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586    7.9127    0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1301    2.6479   -2.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6908    5.3409   -3.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8661    4.4410   -2.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162    3.7392   -4.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5361    2.8828   -3.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3306    4.6158   -3.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4432    2.3232   -1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5250    3.5540   -2.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3825    6.0777   -2.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4334    6.4652   -0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8068    5.6595   -1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    3.4858    0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4624    5.6735    1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1086    5.1524    1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3920    4.3869    2.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
 35 36  1  0  0  0  0
 22 21  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18  9  1  0  0  0  0
 36 38  1  0  0  0  0
  9  8  2  0  0  0  0
 36 37  1  6  0  0  0
 36 27  1  0  0  0  0
 27 28  1  1  0  0  0
  9 10  1  0  0  0  0
  8  6  1  0  0  0  0
  6  5  1  0  0  0  0
 12 10  1  0  0  0  0
 12  5  1  0  0  0  0
 32 33  1  0  0  0  0
 23 24  2  0  0  0  0
 38 39  1  0  0  0  0
 23 38  1  0  0  0  0
 25 26  2  0  0  0  0
  5 16  1  0  0  0  0
 16 15  1  0  0  0  0
 15 14  1  0  0  0  0
 14 12  1  0  0  0  0
 24 25  1  0  0  0  0
  6  7  2  0  0  0  0
 23 22  1  0  0  0  0
 18 19  1  0  0  0  0
 25 27  1  0  0  0  0
 22 64  1  1  0  0  0
 28 29  2  0  0  0  0
 10 11  1  0  0  0  0
 27 32  1  0  0  0  0
 12 13  1  6  0  0  0
 28 30  1  0  0  0  0
 16 17  1  0  0  0  0
 32 34  1  0  0  0  0
  5  3  1  6  0  0  0
 30 31  1  0  0  0  0
  3  2  1  0  0  0  0
 22  8  1  0  0  0  0
  3  4  2  0  0  0  0
 34 35  1  0  0  0  0
  2  1  1  0  0  0  0
 24 65  1  0  0  0  0
 38 80  1  6  0  0  0
 32 69  1  1  0  0  0
 34 73  1  0  0  0  0
 34 74  1  0  0  0  0
 35 75  1  0  0  0  0
 35 76  1  0  0  0  0
 37 77  1  0  0  0  0
 37 78  1  0  0  0  0
 37 79  1  0  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
 39 81  1  0  0  0  0
 39 82  1  0  0  0  0
 39 83  1  0  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 18 58  1  6  0  0  0
 10 43  1  1  0  0  0
 16 54  1  1  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 19 59  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0029748

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C2=C(C(=O)[C@@]3(C(=O)OC([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]2([H])C([H])([H])[H])[C@]([H])(C2=C([H])C(=O)[C@@]3(C(=O)OC([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]2([H])C([H])([H])[H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H44O7/c1-16-11-13-29(5)18(3)21(15-23(34)31(16,29)27(36)38-7)20-9-10-22(33)24-19(4)30(6)14-12-17(2)32(30,28(37)39-8)26(35)25(20)24/h15-20,22,33H,9-14H2,1-8H3/t16-,17-,18-,19-,20+,22-,29+,30+,31-,32-/m1/s1

> <INCHI_KEY>
GKLVIAQLYSDWGM-YNDBTVFMSA-N

> <FORMULA>
C32H44O7

> <MOLECULAR_WEIGHT>
540.697

> <EXACT_MASS>
540.308703757

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
58.39361825691331

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (3R,3aR,7R,7aS)-6-[(3R,3aR,5S,8R,9S,9aS)-8-hydroxy-3a-(methoxycarbonyl)-3,9,9a-trimethyl-4-oxo-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,9aH-cyclopenta[b]naphthalen-5-yl]-3,7,7a-trimethyl-4-oxo-2,3,3a,4,7,7a-hexahydro-1H-indene-3a-carboxylate

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
5.140133578666667

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.404995068052166

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.508467296287542

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9979403711912855

> <JCHEM_POLAR_SURFACE_AREA>
106.97000000000001

> <JCHEM_REFRACTIVITY>
147.02519999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (3R,3aR,7R,7aS)-6-[(3R,3aR,5S,8R,9S,9aS)-8-hydroxy-3a-(methoxycarbonyl)-3,9,9a-trimethyl-4-oxo-1H,2H,3H,5H,6H,7H,8H,9H-cyclopenta[b]naphthalen-5-yl]-3,7,7a-trimethyl-4-oxo-1,2,3,7-tetrahydroindene-3a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 87  0  0  0  0  0  0  0  0999 V2000
   -4.0398   -2.7346   -1.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780   -2.0922   -1.0510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922   -2.0573   -1.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6127   -2.6052   -2.8023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6995   -1.3687   -0.8955 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2956   -0.1894   -0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0936    0.5927   -0.6299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7946    0.1061    1.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3266   -0.9093    2.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3191   -2.3427    1.5212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6570   -3.0131    1.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0636   -2.4201    0.0096 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.8294    3.7011   -2.3750 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9634    4.3521   -3.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5264    3.6637   -3.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5066    3.3768   -2.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1144    4.3067   -0.9079 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7115    5.7042   -1.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558    3.7675    0.4191 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8706    4.8048    1.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8110   -3.7943   -1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9456   -2.6577   -1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2220   -2.2369   -2.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4602   -2.8919    2.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6574   -4.0772    1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5033   -2.5388    1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8556   -2.9638    2.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3030   -4.0238   -1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1116   -4.2377   -0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4978   -4.5669    0.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2406   -2.8790    0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631   -1.2195    0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6307   -2.4341   -2.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5874   -1.0349   -1.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022    0.2599   -1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809   -1.2534   -3.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8214    0.1825   -3.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9137    0.2746   -3.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417   -1.2328    3.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3755   -1.1742    5.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3811    1.1210    3.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111    0.8946    4.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6340    1.3643    3.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5169    2.6961    3.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9880    1.8253    1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7760    1.4558    1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7350    7.3037    0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9529    7.1402    2.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586    7.9127    0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1301    2.6479   -2.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6908    5.3409   -3.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8661    4.4410   -2.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162    3.7392   -4.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5361    2.8828   -3.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3306    4.6158   -3.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4432    2.3232   -1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5250    3.5540   -2.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3825    6.0777   -2.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4334    6.4652   -0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8068    5.6595   -1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    3.4858    0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4624    5.6735    1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1086    5.1524    1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3920    4.3869    2.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
 35 36  1  0
 22 21  1  0
 18 20  1  0
 20 21  1  0
 18  9  1  0
 36 38  1  0
  9  8  2  0
 36 37  1  6
 36 27  1  0
 27 28  1  1
  9 10  1  0
  8  6  1  0
  6  5  1  0
 12 10  1  0
 12  5  1  0
 32 33  1  0
 23 24  2  0
 38 39  1  0
 23 38  1  0
 25 26  2  0
  5 16  1  0
 16 15  1  0
 15 14  1  0
 14 12  1  0
 24 25  1  0
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 23 22  1  0
 18 19  1  0
 25 27  1  0
 22 64  1  1
 28 29  2  0
 10 11  1  0
 27 32  1  0
 12 13  1  6
 28 30  1  0
 16 17  1  0
 32 34  1  0
  5  3  1  6
 30 31  1  0
  3  2  1  0
 22  8  1  0
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 34 35  1  0
  2  1  1  0
 24 65  1  0
 38 80  1  6
 32 69  1  1
 34 73  1  0
 34 74  1  0
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 37 77  1  0
 37 78  1  0
 37 79  1  0
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 31 66  1  0
 31 67  1  0
 31 68  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 18 58  1  6
 10 43  1  1
 16 54  1  1
 15 52  1  0
 15 53  1  0
 14 50  1  0
 14 51  1  0
 19 59  1  0
 11 44  1  0
 11 45  1  0
 11 46  1  0
 13 47  1  0
 13 48  1  0
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 17 55  1  0
 17 56  1  0
 17 57  1  0
  1 40  1  0
  1 41  1  0
  1 42  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      -4.040  -2.735  -1.758  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.978  -2.092  -1.051  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.792  -2.057  -1.721  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.613  -2.605  -2.802  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.700  -1.369  -0.896  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.296  -0.189  -0.108  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.094   0.593  -0.630  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.795   0.106   1.271  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.327  -0.909   2.024  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.319  -2.343   1.521  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.657  -3.013   1.878  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.064  -2.420   0.010  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.075  -3.889  -0.482  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.563  -2.043  -0.180  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.660  -1.586  -1.625  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.430  -0.700  -1.772  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.123  -0.363  -3.227  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.199  -0.689   3.426  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.750  -1.239   4.330  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.431   0.779   3.785  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.711   1.659   3.282  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.939   1.540   1.758  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.062   2.526   0.967  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.248   2.317   0.761  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.096   3.261   0.008  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.318   3.133   0.120  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.468   4.278  -0.948  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.045   5.667  -0.657  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.207   6.552  -1.489  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.256   5.845   0.679  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.780   7.127   1.027  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.829   3.701  -2.375  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.963   4.352  -3.157  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.526   3.664  -3.165  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.507   3.377  -2.091  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.114   4.307  -0.908  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.712   5.704  -1.244  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.756   3.768   0.419  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.871   4.805   1.547  0.00  0.00           C+0
HETATM   40  H   UNK     0      -3.811  -3.794  -1.907  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.946  -2.658  -1.150  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.222  -2.237  -2.715  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.460  -2.892   2.069  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.657  -4.077   1.626  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.503  -2.539   1.375  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.856  -2.964   2.953  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.303  -4.024  -1.501  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.112  -4.238  -0.480  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.498  -4.567   0.162  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.241  -2.879   0.023  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.863  -1.220   0.479  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.631  -2.434  -2.317  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.587  -1.035  -1.812  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.702   0.260  -1.310  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.081  -1.253  -3.861  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.821   0.183  -3.316  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.914   0.275  -3.637  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.142  -1.233   3.557  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.376  -1.174   5.224  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.381   1.121   3.362  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.511   0.895   4.872  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.634   1.364   3.800  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.517   2.696   3.577  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.988   1.825   1.597  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.776   1.456   1.151  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.735   7.304   0.521  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.953   7.140   2.106  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.059   7.913   0.782  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.130   2.648  -2.257  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.691   5.341  -3.537  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.866   4.441  -2.545  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.216   3.739  -4.030  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.536   2.883  -3.933  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.331   4.616  -3.669  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.443   2.323  -1.805  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.525   3.554  -2.453  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.383   6.078  -2.219  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.433   6.465  -0.509  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.807   5.660  -1.272  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.786   3.486   0.158  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.462   5.673   1.246  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.109   5.152   1.887  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.392   4.387   2.414  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    6   12   16    3                                             
CONECT    6    8    5    7                                                  
CONECT    7    6                                                            
CONECT    8    9    6   22                                                  
CONECT    9   18    8   10                                                  
CONECT   10    9   12   11   43                                             
CONECT   11   10   44   45   46                                             
CONECT   12   10    5   14   13                                             
CONECT   13   12   47   48   49                                             
CONECT   14   15   12   50   51                                             
CONECT   15   16   14   52   53                                             
CONECT   16    5   15   17   54                                             
CONECT   17   16   55   56   57                                             
CONECT   18   20    9   19   58                                             
CONECT   19   18   59                                                       
CONECT   20   18   21   60   61                                             
CONECT   21   22   20   62   63                                             
CONECT   22   21   23   64    8                                             
CONECT   23   24   38   22                                                  
CONECT   24   23   25   65                                                  
CONECT   25   26   24   27                                                  
CONECT   26   25                                                            
CONECT   27   36   28   25   32                                             
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   66   67   68                                             
CONECT   32   33   27   34   69                                             
CONECT   33   32   70   71   72                                             
CONECT   34   32   35   73   74                                             
CONECT   35   36   34   75   76                                             
CONECT   36   35   38   37   27                                             
CONECT   37   36   77   78   79                                             
CONECT   38   36   39   23   80                                             
CONECT   39   38   81   82   83                                             
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43   10                                                            
CONECT   44   11                                                            
CONECT   45   11                                                            
CONECT   46   11                                                            
CONECT   47   13                                                            
CONECT   48   13                                                            
CONECT   49   13                                                            
CONECT   50   14                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   17                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   20                                                            
CONECT   62   21                                                            
CONECT   63   21                                                            
CONECT   64   22                                                            
CONECT   65   24                                                            
CONECT   66   31                                                            
CONECT   67   31                                                            
CONECT   68   31                                                            
CONECT   69   32                                                            
CONECT   70   33                                                            
CONECT   71   33                                                            
CONECT   72   33                                                            
CONECT   73   34                                                            
CONECT   74   34                                                            
CONECT   75   35                                                            
CONECT   76   35                                                            
CONECT   77   37                                                            
CONECT   78   37                                                            
CONECT   79   37                                                            
CONECT   80   38                                                            
CONECT   81   39                                                            
CONECT   82   39                                                            
CONECT   83   39                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  174    0
END

RDKit          3D

83 87  0  0  0  0  0  0  0  0999 V2000
   -4.0398   -2.7346   -1.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780   -2.0922   -1.0510 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6127   -2.6052   -2.8023 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2956   -0.1894   -0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0936    0.5927   -0.6299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7946    0.1061    1.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3266   -0.9093    2.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3191   -2.3427    1.5212 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.9389    1.5397    1.7579 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.3755   -1.1742    5.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3811    1.1210    3.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111    0.8946    4.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6340    1.3643    3.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5169    2.6961    3.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9880    1.8253    1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7350    7.3037    0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9529    7.1402    2.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586    7.9127    0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2162    3.7392   -4.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3920    4.3869    2.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 40  1  0
  1 41  1  0
  1 42  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₄O₇

Average Mass

540.6970 Da

Monoisotopic Mass

540.30870 Da

IUPAC Name

methyl (3R,3aR,7R,7aS)-6-[(3R,3aR,5S,8R,9S,9aS)-8-hydroxy-3a-(methoxycarbonyl)-3,9,9a-trimethyl-4-oxo-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,9aH-cyclopenta[b]naphthalen-5-yl]-3,7,7a-trimethyl-4-oxo-2,3,3a,4,7,7a-hexahydro-1H-indene-3a-carboxylate

Traditional Name

methyl (3R,3aR,7R,7aS)-6-[(3R,3aR,5S,8R,9S,9aS)-8-hydroxy-3a-(methoxycarbonyl)-3,9,9a-trimethyl-4-oxo-1H,2H,3H,5H,6H,7H,8H,9H-cyclopenta[b]naphthalen-5-yl]-3,7,7a-trimethyl-4-oxo-1,2,3,7-tetrahydroindene-3a-carboxylate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C2=C(C(=O)[C@@]3(C(=O)OC([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]2([H])C([H])([H])[H])[C@]([H])(C2=C([H])C(=O)[C@@]3(C(=O)OC([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]2([H])C([H])([H])[H])C([H])([H])C1([H])[H]

InChI Identifier

InChI=1S/C32H44O7/c1-16-11-13-29(5)18(3)21(15-23(34)31(16,29)27(36)38-7)20-9-10-22(33)24-19(4)30(6)14-12-17(2)32(30,28(37)39-8)26(35)25(20)24/h15-20,22,33H,9-14H2,1-8H3/t16-,17-,18-,19-,20+,22-,29+,30+,31-,32-/m1/s1

InChI Key

GKLVIAQLYSDWGM-YNDBTVFMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Porella acutifolia	LOTUS Database	35616633
Porella acutifolia subsp. tosana	JEOL database	Hashimoto, T., et al, Phytochemistry 53, 593 (2000)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Pinguisane sesquiterpenoid
Cyclohexenone
Dicarboxylic acid or derivatives
Methyl ester
Carboxylic acid ester
Ketone
Secondary alcohol
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.8	ALOGPS
logP	5.14	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	14.51	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	106.97 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	147.03 m³·mol⁻¹	ChemAxon
Polarizability	58.39 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8682025

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10506624

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hashimoto, T., et al. (2000). Hashimoto, T., et al, Phytochemistry 53, 593 (2000). Phytochem..

Showing NP-Card for bisacutifolone A (NP0029748)

MOL for NP0029748 (bisacutifolone A)

3D MOL for NP0029748 (bisacutifolone A)

3D SDF for NP0029748 (bisacutifolone A)

3D-SDF for NP0029748 (bisacutifolone A)

PDB for NP0029748 (bisacutifolone A)

3D PDB for NP0029748 (bisacutifolone A)

SMILES for NP0029748 (bisacutifolone A)

INCHI for NP0029748 (bisacutifolone A)

Structure for NP0029748 (bisacutifolone A)

3D Structure for NP0029748 (bisacutifolone A)