NP-MRD: Showing NP-Card for 15-(5,6-dimethylhept-6-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl octadeca-9,12-dienoate (NP0218715)

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Record Information

Version

1.0

Created at

2022-09-05 19:28:19 UTC

Updated at

2022-09-05 19:28:19 UTC

NP-MRD ID

NP0218715

Secondary Accession Numbers

None

Natural Product Identification

Common Name

15-(5,6-dimethylhept-6-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl octadeca-9,12-dienoate

Description

15-(5,6-Dimethylhept-6-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-6-yl octadeca-9,12-dienoate belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. 15-(5,6-dimethylhept-6-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl octadeca-9,12-dienoate is found in Goniophlebium mengtzeense. Based on a literature review very few articles have been published on 15-(5,6-dimethylhept-6-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-6-yl octadeca-9,12-dienoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052221282D          

 50 54  0  0  0  0            999 V2000
   -6.2399    9.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8513    8.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2873    8.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0268    8.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5908    9.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6382    8.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8136    8.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4250    7.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8609    6.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6005    7.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0937    8.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3180    7.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3453    6.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5809    7.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7508    6.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418    6.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6363    6.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4381    5.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0326    4.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8253    4.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345    3.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2216    3.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197    4.3297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8161    2.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6087    3.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8068    3.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5995    4.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1940    3.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9866    3.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5811    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3737    3.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9682    2.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7608    3.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9590    3.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7516    4.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9498    5.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7424    5.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9406    6.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7332    6.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9313    7.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418    3.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526    4.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3545    5.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1471    4.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490    5.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7416    5.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3361    5.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1379    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9501    6.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  4  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  4  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 21 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 18 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 15 46  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 10 49  1  0  0  0  0
 13 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END

     RDKit          3D

130134  0  0  0  0  0  0  0  0999 V2000
  -12.4585    1.9622    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0602    0.9713    0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9053    0.4143    2.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6929    0.3580    0.7355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9553    0.5511    2.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8712   -1.0589    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6994   -1.9256    0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7045   -1.7791   -0.8391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0010   -3.1342   -0.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8465   -0.6258   -1.0559 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4071   -0.6973   -2.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9234   -0.6094   -2.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6332    0.1921   -1.2677 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7551    1.6469   -1.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3079   -0.2781   -0.7691 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1811   -0.1317   -1.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0783   -0.9899   -1.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1215   -1.0561    0.2815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7427   -1.4198    0.8342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8927   -1.7660    2.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2300   -0.2833    0.7151 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4431   -0.5820    1.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5730   -0.6724    0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245   -0.4690   -0.7881 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9069   -0.9871    0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9569   -0.9719   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1544    0.3481   -0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2312    0.2641   -1.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4527    1.5602   -2.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8707    2.6586   -1.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1693    2.6028   -0.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3660    1.5075   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3304    0.6278   -0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3639    0.6059   -1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.0565   -1.2823    1.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0452    0.0641    0.5986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8629   -0.9273    1.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0814   -1.3959    0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6615   -0.3420   -0.2524 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9174    0.8722    0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.4717   -0.4295    2.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9830    2.2610   -0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3981   -1.4208   -0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5875   -0.6003   -2.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4928    1.8926   -3.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0705    2.8640   -0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0205    2.7893   -1.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2590    3.5562   -0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4035   -0.1869    0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2667    1.4320   -1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503   -0.3603   -1.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8884   -0.0066    0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5499    2.2151   -0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6899    2.9262    0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1230    1.1595    1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4076   -0.1558   -0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6932   -0.6611   -0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9199   -2.4333    0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9815   -1.7407    1.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6730   -2.2244    1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6307   -0.4290    1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8390   -1.0797    2.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3213    1.8270    0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4 56  1  6
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  3 53  1  0
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  3 55  1  0
  1 51  1  0
  1 52  1  0
M  END


  Mrv1652309052221282D          

 50 54  0  0  0  0            999 V2000
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   -5.8513    8.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0268    8.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6382    8.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8136    8.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4250    7.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6005    7.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0937    8.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3180    7.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3453    6.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5809    7.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7508    6.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418    6.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6363    6.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4381    5.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0326    4.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8253    4.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345    3.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2216    3.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197    4.3297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8161    2.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6087    3.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8068    3.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5995    4.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1940    3.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9866    3.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5811    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3737    3.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9682    2.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7608    3.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9590    3.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7516    4.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9498    5.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7424    5.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9406    6.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7332    6.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9313    7.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418    3.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526    4.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3545    5.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1471    4.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490    5.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7416    5.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3361    5.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1379    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9501    6.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  4  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  4  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 21 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 18 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 15 46  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 10 49  1  0  0  0  0
 13 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0218715

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC=CCC=CCCCCCCCC(=O)OC1CCC23CC22CCC4(C)C(CCC4(C)C2CCC3C1C)C(C)CCC(C)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C48H80O2/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-44(49)50-42-30-32-47-35-48(47)34-33-45(7)40(38(5)26-25-37(4)36(2)3)29-31-46(45,8)43(48)28-27-41(47)39(42)6/h13-14,16-17,37-43H,2,9-12,15,18-35H2,1,3-8H3

> <INCHI_KEY>
ZROUYPIYKXGEAC-UHFFFAOYSA-N

> <FORMULA>
C48H80O2

> <MOLECULAR_WEIGHT>
689.166

> <EXACT_MASS>
688.615831816

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
90.17151695089515

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-(5,6-dimethylhept-6-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl octadeca-9,12-dienoate

> <JCHEM_LOGP>
14.600962215000003

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.042111015245454

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
216.1378

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
15-(5,6-dimethylhept-6-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl octadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0     -11.648  18.070   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.922  16.712   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.736  15.404   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.383  16.661   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.570  17.968   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.658  15.302   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.119  15.251   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.393  13.893   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.207  12.586   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.854  13.842   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.908  15.057   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.460  14.533   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.511  12.994   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.084  13.573   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.401  11.926   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.078  12.353   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.188  11.285   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.818   9.791   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.928   8.723   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.407   9.150   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.558   7.228   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.147   6.587   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.517   8.082   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.257   5.519   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.736   5.946   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.106   7.441   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.586   7.868   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.695   6.801   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.175   7.228   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.285   6.160   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.764   6.587   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.874   5.519   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.354   5.946   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.723   7.441   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.203   7.868   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.573   9.363   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      20.052   9.791   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      20.422  11.285   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      21.902  11.713   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      22.272  13.207   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.078   6.801   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.032   7.868   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.662   9.363   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.141   8.936   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.771  10.431   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.251  10.004   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.361  11.072   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.991  12.567   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.507  12.297   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   49                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   49                                             
CONECT   14   13                                                            
CONECT   15   13   16   46                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   44                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   42                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   21   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   18   45   46                                             
CONECT   45   44   46                                                       
CONECT   46   45   15   44   47                                             
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   10   13   50                                             
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

View in JSmol

Synonyms

Value	Source
15-(5,6-Dimethylhept-6-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.0,.0,.0,]octadecan-6-yl octadeca-9,12-dienoic acid	Generator

Chemical Formula

C₄₈H₈₀O₂

Average Mass

689.1660 Da

Monoisotopic Mass

688.61583 Da

IUPAC Name

15-(5,6-dimethylhept-6-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl octadeca-9,12-dienoate

Traditional Name

15-(5,6-dimethylhept-6-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl octadeca-9,12-dienoate

CAS Registry Number

Not Available

SMILES

CCCCCC=CCC=CCCCCCCCC(=O)OC1CCC23CC22CCC4(C)C(CCC4(C)C2CCC3C1C)C(C)CCC(C)C(C)=C

InChI Identifier

InChI=1S/C48H80O2/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-44(49)50-42-30-32-47-35-48(47)34-33-45(7)40(38(5)26-25-37(4)36(2)3)29-31-46(45,8)43(48)28-27-41(47)39(42)6/h13-14,16-17,37-43H,2,9-12,15,18-35H2,1,3-8H3

InChI Key

ZROUYPIYKXGEAC-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Goniophlebium mengtzeense	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Triterpenoid
Steroid ester
Octadecanoid
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
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	14.6	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	216.14 m³·mol⁻¹	ChemAxon
Polarizability	90.17 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	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162873022

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 15-(5,6-dimethylhept-6-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl octadeca-9,12-dienoate (NP0218715)

MOL for NP0218715 (15-(5,6-dimethylhept-6-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl octadeca-9,12-dienoate)

3D MOL for NP0218715 (15-(5,6-dimethylhept-6-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl octadeca-9,12-dienoate)

3D SDF for NP0218715 (15-(5,6-dimethylhept-6-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl octadeca-9,12-dienoate)

3D-SDF for NP0218715 (15-(5,6-dimethylhept-6-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl octadeca-9,12-dienoate)

PDB for NP0218715 (15-(5,6-dimethylhept-6-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl octadeca-9,12-dienoate)

3D PDB for NP0218715 (15-(5,6-dimethylhept-6-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl octadeca-9,12-dienoate)

SMILES for NP0218715 (15-(5,6-dimethylhept-6-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl octadeca-9,12-dienoate)

INCHI for NP0218715 (15-(5,6-dimethylhept-6-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl octadeca-9,12-dienoate)

Structure for NP0218715 (15-(5,6-dimethylhept-6-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl octadeca-9,12-dienoate)

3D Structure for NP0218715 (15-(5,6-dimethylhept-6-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl octadeca-9,12-dienoate)