NP-MRD: Showing NP-Card for (3S,6R,6'S)-3,6'-bis((1S)-1-((4S,4aS,5aR,6bS,9R,9aS,11aS,11bR)-9a,11b-dimethyl-4-(4-nitrophenoxy)-1-oxo-1,4,5a,6,6a,6b,7,8,9,9a,10,11,11a,11b-tetradecahydrocyclopenta[1,2]phenanthro[8a,9-b]oxiren-9-yl)ethyl)-4'-methylene-3,4,5',6',7,8-hexahydro-2'H,4'H-spiro[isochromene-6,3'-pyran]-1,2'(5H)-dione (NP0332472)

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Record Information

Version

2.0

Created at

2024-02-06 04:00:28 UTC

Updated at

2024-09-03 04:19:21 UTC

NP-MRD ID

NP0332472

Natural Product DOI

https://doi.org/10.57994/1725

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Description

(3S,6R,6'S)-3,6'-bis((1S)-1-((4S,4aS,5aR,6bS,9R,9aS,11aS,11bR)-9a,11b-dimethyl-4-(4-nitrophenoxy)-1-oxo-1,4,5a,6,6a,6b,7,8,9,9a,10,11,11a,11b-tetradecahydrocyclopenta[1,2]phenanthro[8a,9-b]oxiren-9-yl)ethyl)-4'-methylene-3,4,5',6',7,8-hexahydro-2'H,4'H-spiro[isochromene-6,3'-pyran]-1,2'(5H)-dione belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. Based on a literature review very few articles have been published on (3S,6R,6'S)-3,6'-bis((1S)-1-((4S,4aS,5aR,6bS,9R,9aS,11aS,11bR)-9a,11b-dimethyl-4-(4-nitrophenoxy)-1-oxo-1,4,5a,6,6a,6b,7,8,9,9a,10,11,11a,11b-tetradecahydrocyclopenta[1,2]phenanthro[8a,9-b]oxiren-9-yl)ethyl)-4'-methylene-3,4,5',6',7,8-hexahydro-2'H,4'H-spiro[isochromene-6,3'-pyran]-1,2'(5H)-dione.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02062404002D          

 94108  0  0  1  0            999 V2000
   14.3418    7.5896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0842    7.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1438    6.4069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4014    6.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8861    6.0470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9457    5.2242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2628    4.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5204    5.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4609    5.9439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7781    5.4809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7185    6.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0357    5.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0952    5.0180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3193    5.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8376    4.6581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5383    4.2226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7247    3.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9126    3.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5236    4.4231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0520    3.7462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7063    4.5360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.2127    5.1873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.8847    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5109    3.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0045    2.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1873    2.5820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4981    1.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6682    0.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8509    0.7409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4874   -0.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1975   -1.0895    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9460   -2.4961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5732   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7040    1.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9139   -0.5835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7629   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4458    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2292    2.2692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0464    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9791   -0.1362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8637    2.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3700    2.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3154    1.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6285    5.6872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3113    6.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6175    7.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3599    7.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0427    8.0021    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   19.9832    8.8249    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   20.7851    7.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4194    6.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7366    6.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5094    7.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7671    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  6  0  0  0
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M  CHG  4  60   1  61  -1  88   1  89  -1
M  END


  Mrv2104 02062404002D          

 94108  0  0  1  0            999 V2000
   14.3418    7.5896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0842    7.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1438    6.4069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4014    6.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8861    6.0470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9457    5.2242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2628    4.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5204    5.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4609    5.9439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7781    5.4809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7185    6.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0520    3.7462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7063    4.5360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3954    5.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2127    5.1873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.8847    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.4874   -0.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2995    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0192   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071   -0.8489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.3949   -0.9941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2358    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6116    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3313    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631   -0.3634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5828   -1.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7707   -1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4904   -2.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3217   -2.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8535   -1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657   -1.7202    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1975   -1.0895    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9460   -2.4961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5732   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2389   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7040    1.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7518    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1116    0.2174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9139   -0.5835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7629   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4458    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2292    2.2692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0464    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9791   -0.1362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8637    2.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3700    2.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3154    1.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8891    4.6488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3827    3.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8764    3.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0591    3.4590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6285    5.6872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5690    6.5100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3113    6.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9942    6.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9347    7.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6175    7.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3599    7.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0427    8.0021    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   19.9832    8.8249    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   20.7851    7.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4194    6.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7366    6.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5094    7.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7671    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  6  0  0  0
  5  3  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15  8  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  6  0  0  0
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 21 23  1  6  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  1  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
 31 32  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  1  0  0  0
 34 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 41  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 47 48  1  1  0  0  0
 46 48  1  1  0  0  0
 47 49  1  0  0  0  0
 49 42  1  0  0  0  0
 49 50  1  1  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 54 53  1  0  0  0  0
 47 54  1  0  0  0  0
 54 55  1  1  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  2  0  0  0  0
 59 63  1  0  0  0  0
 63 64  2  0  0  0  0
 56 64  1  0  0  0  0
 51 65  2  0  0  0  0
 39 66  1  1  0  0  0
 39 67  1  0  0  0  0
 67 44  1  0  0  0  0
 67 68  1  6  0  0  0
 67 69  1  0  0  0  0
 69 70  1  0  0  0  0
 37 70  1  1  0  0  0
 33 71  1  1  0  0  0
 33 72  1  0  0  0  0
 31 73  2  0  0  0  0
 30 74  2  0  0  0  0
 72 74  1  0  0  0  0
 74 75  1  0  0  0  0
 27 75  1  0  0  0  0
 26 76  2  0  0  0  0
 24 77  1  1  0  0  0
 24 78  1  0  0  0  0
 78 79  1  0  0  0  0
 27 79  1  0  0  0  0
 79 80  2  0  0  0  0
  5 81  1  6  0  0  0
  6 81  1  6  0  0  0
  5 82  1  0  0  0  0
 82 83  1  6  0  0  0
 83 84  1  0  0  0  0
 84 85  2  0  0  0  0
 85 86  1  0  0  0  0
 86 87  2  0  0  0  0
 87 88  1  0  0  0  0
 88 89  1  0  0  0  0
 88 90  2  0  0  0  0
 87 91  1  0  0  0  0
 91 92  2  0  0  0  0
 84 92  1  0  0  0  0
 82 93  1  0  0  0  0
 93 94  2  0  0  0  0
  2 94  1  0  0  0  0
M  CHG  4  60   1  61  -1  88   1  89  -1
M  END
> <DATABASE_ID>
NP0332472

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@](C)([C@@]1([H])CC[C@@]2([H])C3C[C@H]4O[C@]44[C@@H](OC5=CC=C(C=C5)[N+]([O-])=O)C=CC(=O)[C@]4(C)[C@@]3([H])CC[C@]12C)[C@]1([H])CC2=C(CC[C@@]3(C2)C(=C)C[C@]([H])(OC3=O)[C@@]([H])(C)[C@@]2([H])CC[C@@]3([H])C4C[C@H]5O[C@]55[C@@H](OC6=CC=C(C=C6)[N+]([O-])=O)C=CC(=O)[C@]5(C)[C@@]4([H])CC[C@]23C)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C68H78N2O14/c1-35-30-52(36(2)46-16-18-48-44-32-58-67(83-58)56(79-41-12-8-39(9-13-41)69(75)76)22-20-54(71)64(67,6)50(44)25-27-62(46,48)4)82-61(74)66(35)29-24-43-38(34-66)31-53(81-60(43)73)37(3)47-17-19-49-45-33-59-68(84-59)57(80-42-14-10-40(11-15-42)70(77)78)23-21-55(72)65(68,7)51(45)26-28-63(47,49)5/h8-15,20-23,36-37,44-53,56-59H,1,16-19,24-34H2,2-7H3/t36-,37-,44?,45?,46+,47+,48-,49-,50-,51-,52-,53-,56-,57-,58+,59+,62+,63+,64-,65-,66+,67+,68+/m0/s1

> <INCHI_KEY>
MPNUQPZJNFOWAR-KWMDANEYSA-N

> <FORMULA>
C68H78N2O14

> <MOLECULAR_WEIGHT>
1147.372

> <EXACT_MASS>
1146.5453052

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
162

> <JCHEM_AVERAGE_POLARIZABILITY>
127.71754519248327

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6R,6'S)-3,6'-bis[(1S)-1-[(1S,2R,6S,7S,9R,12S,15R,16S)-2,16-dimethyl-6-(4-nitrophenoxy)-3-oxo-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-4-en-15-yl]ethyl]-4'-methylidene-1,3,4,5,7,8-hexahydrospiro[2-benzopyran-6,3'-oxane]-1,2'-dione

> <JCHEM_LOGP>
13.07004697

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
15

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.751971056095137

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.149911064767178

> <JCHEM_PKA_STRONGEST_BASIC>
-3.866597030864506

> <JCHEM_POLAR_SURFACE_AREA>
216.53999999999994

> <JCHEM_REFRACTIVITY>
307.4646

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6R,6'S)-3,6'-bis[(1S)-1-[(1S,2R,6S,7S,9R,12S,15R,16S)-2,16-dimethyl-6-(4-nitrophenoxy)-3-oxo-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-4-en-15-yl]ethyl]-4'-methylidene-4,5,7,8-tetrahydro-3H-spiro[2-benzopyran-6,3'-oxane]-1,2'-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-FEB-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-FEB-24         0                                  
HETATM    1  O   UNK     0      26.771  14.167   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      28.157  13.496   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      28.268  11.960   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.883  12.631   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      29.654  11.288   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.765   9.752   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.491   8.888   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.105   9.559   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.994  11.095   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0      25.719  10.231   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0      25.608  11.767   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.333  10.903   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.444   9.367   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.996   9.890   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.830   8.695   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0      27.138   7.882   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0      25.620   7.170   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.104   6.899   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      23.377   8.257   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0      22.497   6.993   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0      21.852   8.467   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.271   9.894   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0      22.797   9.683   0.000  0.00  0.00           H+0
HETATM   24  C   UNK     0      20.907   7.251   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.487   5.825   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.542   4.609   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.016   4.820   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      19.597   3.393   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.651   2.177   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.126   2.388   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.181   1.172   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      14.655   1.383   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      14.075   2.809   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.549   3.020   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.969   4.447   0.000  0.00  0.00           C+0
HETATM   36  H   UNK     0      13.130   1.594   0.000  0.00  0.00           H+0
HETATM   37  C   UNK     0      11.604   1.804   0.000  0.00  0.00           C+0
HETATM   38  H   UNK     0      10.659   0.588   0.000  0.00  0.00           H+0
HETATM   39  C   UNK     0      10.065   1.854   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.072   3.032   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.556   2.761   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.033   1.312   0.000  0.00  0.00           C+0
HETATM   43  H   UNK     0       6.510  -0.136   0.000  0.00  0.00           H+0
HETATM   44  C   UNK     0       8.026   0.135   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.502  -1.314   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.986  -1.585   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.994  -0.407   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       4.471  -1.856   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       5.517   1.041   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.040   2.489   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.524   2.218   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.008   1.947   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.485   0.499   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.478  -0.678   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       2.955  -2.127   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       1.439  -2.398   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.915  -3.846   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -0.601  -4.117   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -1.593  -2.940   0.000  0.00  0.00           C+0
HETATM   60  N   UNK     0      -3.109  -3.211   0.000  0.00  0.00           N+1
HETATM   61  O   UNK     0      -4.102  -2.034   0.000  0.00  0.00           O-1
HETATM   62  O   UNK     0      -3.632  -4.659   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -1.070  -1.492   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       0.446  -1.221   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       5.047   3.667   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      10.737   3.240   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       9.542   0.406   0.000  0.00  0.00           C+0
HETATM   68  H   UNK     0       9.173  -1.089   0.000  0.00  0.00           H+0
HETATM   69  C   UNK     0      10.757  -0.539   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      12.032   0.325   0.000  0.00  0.00           C+0
HETATM   71  H   UNK     0      13.494   4.236   0.000  0.00  0.00           H+0
HETATM   72  C   UNK     0      15.020   4.025   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      16.761  -0.254   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      16.545   3.815   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      17.491   5.030   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      21.122   3.183   0.000  0.00  0.00           C+0
HETATM   77  H   UNK     0      20.326   8.678   0.000  0.00  0.00           H+0
HETATM   78  O   UNK     0      19.381   7.462   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      18.436   6.246   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      16.910   6.457   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      31.040  10.616   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      30.929  12.152   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      32.315  11.480   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0      33.589  12.344   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      33.478  13.880   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      34.753  14.745   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      36.138  14.073   0.000  0.00  0.00           C+0
HETATM   88  N   UNK     0      37.413  14.937   0.000  0.00  0.00           N+1
HETATM   89  O   UNK     0      37.302  16.473   0.000  0.00  0.00           O-1
HETATM   90  O   UNK     0      38.799  14.265   0.000  0.00  0.00           O+0
HETATM   91  C   UNK     0      36.250  12.537   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      34.975  11.673   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      30.818  13.688   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      29.432  14.360   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   94                                                  
CONECT    3    2    4    5    9                                             
CONECT    4    3                                                            
CONECT    5    3    6   81   82                                             
CONECT    6    5    7   81                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8    3   10   11                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   19                                             
CONECT   14   13                                                            
CONECT   15   13    8   16   17                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   13   20   21                                             
CONECT   20   19                                                            
CONECT   21   19   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25   77   78                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   76                                                  
CONECT   27   26   28   75   79                                             
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   74                                                  
CONECT   31   30   32   73                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   71   72                                             
CONECT   34   33   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34   38   39   70                                             
CONECT   38   37                                                            
CONECT   39   37   40   66   67                                             
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44   49                                             
CONECT   43   42                                                            
CONECT   44   42   45   67                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46   48   49   54                                             
CONECT   48   47   46                                                       
CONECT   49   47   42   50   51                                             
CONECT   50   49                                                            
CONECT   51   49   52   65                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   47   55                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   64                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60   63                                                  
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60                                                            
CONECT   63   59   64                                                       
CONECT   64   63   56                                                       
CONECT   65   51                                                            
CONECT   66   39                                                            
CONECT   67   39   44   68   69                                             
CONECT   68   67                                                            
CONECT   69   67   70                                                       
CONECT   70   69   37                                                       
CONECT   71   33                                                            
CONECT   72   33   74                                                       
CONECT   73   31                                                            
CONECT   74   30   72   75                                                  
CONECT   75   74   27                                                       
CONECT   76   26                                                            
CONECT   77   24                                                            
CONECT   78   24   79                                                       
CONECT   79   78   27   80                                                  
CONECT   80   79                                                            
CONECT   81    5    6                                                       
CONECT   82    5   83   93                                                  
CONECT   83   82   84                                                       
CONECT   84   83   85   92                                                  
CONECT   85   84   86                                                       
CONECT   86   85   87                                                       
CONECT   87   86   88   91                                                  
CONECT   88   87   89   90                                                  
CONECT   89   88                                                            
CONECT   90   88                                                            
CONECT   91   87   92                                                       
CONECT   92   91   84                                                       
CONECT   93   82   94                                                       
CONECT   94   93    2                                                       
MASTER        0    0    0    0    0    0    0    0   94    0  216    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₈H₇₈N₂O₁₄

Average Mass

1147.3720 Da

Monoisotopic Mass

1146.54531 Da

IUPAC Name

(3S,6R,6'S)-3,6'-bis[(1S)-1-[(1S,2R,6S,7S,9R,12S,15R,16S)-2,16-dimethyl-6-(4-nitrophenoxy)-3-oxo-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-4-en-15-yl]ethyl]-4'-methylidene-1,3,4,5,7,8-hexahydrospiro[2-benzopyran-6,3'-oxane]-1,2'-dione

Traditional Name

(3S,6R,6'S)-3,6'-bis[(1S)-1-[(1S,2R,6S,7S,9R,12S,15R,16S)-2,16-dimethyl-6-(4-nitrophenoxy)-3-oxo-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-4-en-15-yl]ethyl]-4'-methylidene-4,5,7,8-tetrahydro-3H-spiro[2-benzopyran-6,3'-oxane]-1,2'-dione

CAS Registry Number

Not Available

SMILES

[H][C@](C)([C@@]1([H])CC[C@@]2([H])C3C[C@H]4O[C@]44[C@@H](OC5=CC=C(C=C5)[N+]([O-])=O)C=CC(=O)[C@]4(C)[C@@]3([H])CC[C@]12C)[C@]1([H])CC2=C(CC[C@@]3(C2)C(=C)C[C@]([H])(OC3=O)[C@@]([H])(C)[C@@]2([H])CC[C@@]3([H])C4C[C@H]5O[C@]55[C@@H](OC6=CC=C(C=C6)[N+]([O-])=O)C=CC(=O)[C@]5(C)[C@@]4([H])CC[C@]23C)C(=O)O1

InChI Identifier

InChI=1S/C68H78N2O14/c1-35-30-52(36(2)46-16-18-48-44-32-58-67(83-58)56(79-41-12-8-39(9-13-41)69(75)76)22-20-54(71)64(67,6)50(44)25-27-62(46,48)4)82-61(74)66(35)29-24-43-38(34-66)31-53(81-60(43)73)37(3)47-17-19-49-45-33-59-68(84-59)57(80-42-14-10-40(11-15-42)70(77)78)23-21-55(72)65(68,7)51(45)26-28-63(47,49)5/h8-15,20-23,36-37,44-53,56-59H,1,16-19,24-34H2,2-7H3/t36-,37-,44?,45?,46+,47+,48-,49-,50-,51-,52-,53-,56-,57-,58+,59+,62+,63+,64-,65-,66+,67+,68+/m0/s1

InChI Key

MPNUQPZJNFOWAR-KWMDANEYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	wijeratn@arizona.edu	The University of Arizona	Kithsiri Wijeratne	2024-02-07	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	wijeratn@arizona.edu	The University of Arizona	Kithsiri Wijeratne	2024-02-07	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	wijeratn@arizona.edu	The University of Arizona	Kithsiri Wijeratne	2024-02-07	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	wijeratn@arizona.edu	The University of Arizona	Kithsiri Wijeratne	2024-02-07	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)	wijeratn@arizona.edu	The University of Arizona	Kithsiri Wijeratne	2024-02-07	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	wijeratn@arizona.edu	The University of Arizona	Kithsiri Wijeratne	2024-02-06	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	wijeratn@arizona.edu	The University of Arizona	Kithsiri Wijeratne	2024-02-06	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	wijeratn@arizona.edu	The University of Arizona	Kithsiri Wijeratne	2024-02-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	wijeratn@arizona.edu	The University of Arizona	Kithsiri Wijeratne	2024-02-06	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)	wijeratn@arizona.edu	The University of Arizona	Kithsiri Wijeratne	2024-02-06	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	wijeratn@arizona.edu	The University of Arizona	Kithsiri Wijeratne	2024-02-06	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	wijeratn@arizona.edu	The University of Arizona	Kithsiri Wijeratne	2024-02-06	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	wijeratn@arizona.edu	The University of Arizona	Kithsiri Wijeratne	2024-02-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	wijeratn@arizona.edu	The University of Arizona	Kithsiri Wijeratne	2024-02-06	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)	wijeratn@arizona.edu	The University of Arizona	Kithsiri Wijeratne	2024-02-06	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Xanthophylls

Alternative Parents

Substituents

Xanthophyll
Withanolide-skeleton
Steroid lactone
Bile acid, alcohol, or derivatives
Steroid ester
5,6-epoxysteroid
Steroid
Nitrophenyl ether
Nitrobenzene
Phenoxy compound
Nitroaromatic compound
Phenol ether
Cyclohexenone
Oxepane
Delta_valerolactone
Dihydropyranone
Delta valerolactone
Alkyl aryl ether
Benzenoid
Pyran
Oxane
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Alpha,beta-unsaturated ketone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Enone
Acryloyl-group
Organic nitro compound
C-nitro compound
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic zwitterion
Organooxygen compound
Organonitrogen compound
Organic hyponitrite
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	13.07	ChemAxon
pKa (Strongest Acidic)	16.15	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	216.54 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	307.46 m³·mol⁻¹	ChemAxon
Polarizability	127.72 Å³	ChemAxon
Number of Rings	15	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available