NP-MRD: Showing NP-Card for (1r,2r,3r,4s,5r,7r,8s,9s,10r,12z,14r,17s)-2,7,9-tris(acetyloxy)-10-(butanoyloxy)-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-5-yl octanoate (NP0199854)

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Record Information

Version

2.0

Created at

2022-09-04 18:34:22 UTC

Updated at

2022-09-04 18:34:22 UTC

NP-MRD ID

NP0199854

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,3r,4s,5r,7r,8s,9s,10r,12z,14r,17s)-2,7,9-tris(acetyloxy)-10-(butanoyloxy)-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-5-yl octanoate

Description

(1R,2R,3R,4S,5R,7R,8S,9S,10R,12Z,14R,17S)-2,7,9-tris(acetyloxy)-10-(butanoyloxy)-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]Octadec-12-en-5-yl octanoate belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. (1r,2r,3r,4s,5r,7r,8s,9s,10r,12z,14r,17s)-2,7,9-tris(acetyloxy)-10-(butanoyloxy)-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-5-yl octanoate is found in Briareum excavatum. Based on a literature review very few articles have been published on (1R,2R,3R,4S,5R,7R,8S,9S,10R,12Z,14R,17S)-2,7,9-tris(acetyloxy)-10-(butanoyloxy)-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]Octadec-12-en-5-yl octanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042220342D          

 51 54  0  0  1  0            999 V2000
    4.6712    4.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3857    4.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1001    4.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8146    4.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5291    4.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2436    4.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9580    4.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725    4.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725    3.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3870    4.9451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3870    5.7701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6725    6.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725    7.0076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9580    7.4201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2436    7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2436    6.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5291    7.4201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3870    7.4201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6725    7.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3870    8.2451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6725    8.6576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725    9.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9580    9.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3870    9.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1014    8.6576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1014    9.4826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8159    9.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8422    9.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8159   10.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5304   11.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5304   11.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8159    8.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5304    8.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5304    9.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2449    8.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2449    7.4201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8579    6.8681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5224    6.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9349    5.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5980    6.1477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5304    5.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9173    6.4556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5304    7.0076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8159    7.4201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5610    6.6355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1130    6.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9200    6.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8581    5.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1014    7.0076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1014    6.1826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8159    5.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  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
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 43 42  1  1  0  0  0
 36 43  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 44 49  1  0  0  0  0
 49 18  1  6  0  0  0
 49 50  1  0  0  0  0
 11 50  1  0  0  0  0
 50 51  1  6  0  0  0
M  END

     RDKit          3D

107110  0  0  0  0  0  0  0  0999 V2000
    9.5122   -2.1899    0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9741   -0.9787    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2357   -0.0938    0.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6857    1.1306    0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7233    0.7975   -0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5594    0.0039   -0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7567    0.7214    0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6343   -0.2003    1.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8072   -1.1088    2.0491 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3987   -0.0726    0.6107 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187   -0.8895    0.9099 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9939   -1.7283   -0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5131   -1.7030   -0.4346 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1530   -2.5426    0.4569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7658   -3.7367    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4126   -4.5875    1.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7797   -4.1211   -1.0638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0469   -0.2905   -0.5649 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2290    0.2155   -1.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4104   -0.3944   -1.1442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5882    0.5264   -2.2518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7551    0.1690   -3.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9258    1.1926   -4.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7646   -1.0444   -3.8566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6239   -0.4093   -0.2949 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5966   -1.3687   -0.7629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1666   -2.3535   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8420   -2.4855    1.1593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1630   -3.2239   -0.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8324    2.5565    1.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7239    3.0700    0.5530 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.3155    5.0932    1.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1499    5.0473    1.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3138    3.2071    2.5604 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4238    1.9698    0.5336 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0025    2.4777   -0.7043 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2693    3.0395   -0.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7068    3.5669   -2.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0664    3.0877    0.0184 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6703    0.5148    2.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3865   -1.8654    1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7307   -2.6037    1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2367   -5.1713    0.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4998    2.1078    1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9748    3.4723   -3.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0425    4.6255   -2.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706    3.0251   -2.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7330    0.5454    1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4559   -1.0805    2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677    0.9772    3.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1244   -0.2940    3.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5825    1.1282    2.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 13 18  1  0
 18 19  1  6
 18 49  1  0
 49 50  1  0
 50 51  1  0
 49 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
 44 43  1  0
 43 42  1  1
 42 40  1  0
 40 41  1  6
 40 38  1  0
 38 39  2  0
 38 37  1  0
 37 36  1  0
 36 35  1  0
 35 33  2  0
 33 34  1  0
 33 32  1  0
 32 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 25 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 50 11  1  0
 40 43  1  0
 20 18  1  0
 36 43  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  2 56  1  0
  3 57  1  0
  3 58  1  0
  4 59  1  0
  4 60  1  0
  5 61  1  0
  5 62  1  0
  6 63  1  0
  6 64  1  0
  7 65  1  0
  7 66  1  0
 11 67  1  1
 12 68  1  0
 12 69  1  0
 13 70  1  6
 16 71  1  0
 16 72  1  0
 16 73  1  0
 19 74  1  0
 19 75  1  0
 19 76  1  0
 49103  1  1
 50104  1  1
 51105  1  0
 51106  1  0
 51107  1  0
 44 99  1  1
 47100  1  0
 47101  1  0
 47102  1  0
 41 96  1  0
 41 97  1  0
 41 98  1  0
 36 95  1  6
 35 94  1  0
 34 91  1  0
 34 92  1  0
 34 93  1  0
 32 89  1  0
 32 90  1  0
 25 81  1  1
 29 82  1  0
 29 83  1  0
 30 84  1  0
 30 85  1  0
 31 86  1  0
 31 87  1  0
 31 88  1  0
 20 77  1  6
 23 78  1  0
 23 79  1  0
 23 80  1  0
M  END


  Mrv1652309042220342D          

 51 54  0  0  1  0            999 V2000
    4.6712    4.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3857    4.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1001    4.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8146    4.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5291    4.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2436    4.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9580    4.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725    4.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725    3.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3870    4.9451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3870    5.7701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6725    6.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725    7.0076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9580    7.4201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2436    7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2436    6.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5291    7.4201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3870    7.4201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6725    7.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3870    8.2451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6725    8.6576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725    9.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9580    9.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3870    9.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1014    8.6576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1014    9.4826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8159    9.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8422    9.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8159   10.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5304   11.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5304   11.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8159    8.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5304    8.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5304    9.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2449    8.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2449    7.4201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8579    6.8681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5224    6.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9349    5.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5980    6.1477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5304    5.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9173    6.4556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5304    7.0076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8159    7.4201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5610    6.6355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1130    6.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9200    6.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8581    5.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1014    7.0076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1014    6.1826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8159    5.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  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
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 43 42  1  1  0  0  0
 36 43  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 44 49  1  0  0  0  0
 49 18  1  6  0  0  0
 49 50  1  0  0  0  0
 11 50  1  0  0  0  0
 50 51  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0199854

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC(=O)O[C@@H]1C[C@@H](OC(C)=O)[C@]2(C)[C@@H]([C@@H]1C)[C@@H](OC(C)=O)[C@@]13O[C@]1(C)C(=O)O[C@@H]3\C=C(C)/C[C@@H](OC(=O)CCC)[C@H]2OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H56O13/c1-10-12-13-14-15-17-31(43)48-26-20-28(45-23(5)39)36(8)32(22(26)4)34(47-25(7)41)38-29(50-35(44)37(38,9)51-38)19-21(3)18-27(33(36)46-24(6)40)49-30(42)16-11-2/h19,22,26-29,32-34H,10-18,20H2,1-9H3/b21-19-/t22-,26-,27-,28-,29-,32+,33-,34-,36-,37-,38-/m1/s1

> <INCHI_KEY>
PMFBSPNVUAUBJU-PKBLDCNKSA-N

> <FORMULA>
C38H56O13

> <MOLECULAR_WEIGHT>
720.853

> <EXACT_MASS>
720.372091863

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
78.66746287141095

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3R,4S,5R,7R,8S,9S,10R,12Z,14R,17S)-2,7,9-tris(acetyloxy)-10-(butanoyloxy)-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0^{1,17}.0^{3,8}]octadec-12-en-5-yl octanoate

> <JCHEM_LOGP>
5.149550622666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.3593609210020965

> <JCHEM_POLAR_SURFACE_AREA>
170.33

> <JCHEM_REFRACTIVITY>
179.37230000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3R,4S,5R,7R,8S,9S,10R,12Z,14R,17S)-2,7,9-tris(acetyloxy)-10-(butanoyloxy)-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0^{1,17}.0^{3,8}]octadec-12-en-5-yl octanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       8.720   9.231   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.053   8.461   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.387   9.231   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.721   8.461   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.054   9.231   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.388   8.461   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.722   9.231   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.055   8.461   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      18.055   6.921   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      19.389   9.231   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      19.389  10.771   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.055  11.541   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.055  13.081   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      16.722  13.851   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      15.388  13.081   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.388  11.541   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      14.054  13.851   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      19.389  13.851   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.055  14.621   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.389  15.391   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      18.055  16.161   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      18.055  17.701   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.722  18.471   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      19.389  18.471   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      20.723  16.161   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      20.723  17.701   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      22.056  18.471   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      23.972  17.998   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      22.056  20.011   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      23.390  20.781   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      23.390  22.321   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      22.056  15.391   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      23.390  16.161   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      23.390  17.701   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      24.724  15.391   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      24.724  13.851   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      25.868  12.820   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      25.242  11.414   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      26.012  10.080   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      23.516  11.476   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      23.390  10.068   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      22.246  12.050   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      23.390  13.081   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      22.056  13.851   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      21.580  12.386   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      22.611  11.242   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      24.117  11.562   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      22.135   9.777   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      20.723  13.081   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      20.723  11.541   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      22.056  10.771   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   50                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   19   20   49                                             
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20   26   32                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   25   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   43                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   36   40   44                                             
CONECT   44   43   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   44   18   50                                                  
CONECT   50   49   11   51                                                  
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  108    0
END

View in JSmol

Synonyms

Value	Source
(1R,2R,3R,4S,5R,7R,8S,9S,10R,12Z,14R,17S)-2,7,9-Tris(acetyloxy)-10-(butanoyloxy)-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0,.0,]octadec-12-en-5-yl octanoic acid	Generator

Chemical Formula

C₃₈H₅₆O₁₃

Average Mass

720.8530 Da

Monoisotopic Mass

720.37209 Da

IUPAC Name

(1R,2R,3R,4S,5R,7R,8S,9S,10R,12Z,14R,17S)-2,7,9-tris(acetyloxy)-10-(butanoyloxy)-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0^{1,17}.0^{3,8}]octadec-12-en-5-yl octanoate

Traditional Name

(1R,2R,3R,4S,5R,7R,8S,9S,10R,12Z,14R,17S)-2,7,9-tris(acetyloxy)-10-(butanoyloxy)-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0^{1,17}.0^{3,8}]octadec-12-en-5-yl octanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCC(=O)O[C@@H]1C[C@@H](OC(C)=O)[C@]2(C)[C@@H]([C@@H]1C)[C@@H](OC(C)=O)[C@@]13O[C@]1(C)C(=O)O[C@@H]3\C=C(C)/C[C@@H](OC(=O)CCC)[C@H]2OC(C)=O

InChI Identifier

InChI=1S/C38H56O13/c1-10-12-13-14-15-17-31(43)48-26-20-28(45-23(5)39)36(8)32(22(26)4)34(47-25(7)41)38-29(50-35(44)37(38,9)51-38)19-21(3)18-27(33(36)46-24(6)40)49-30(42)16-11-2/h19,22,26-29,32-34H,10-18,20H2,1-9H3/b21-19-/t22-,26-,27-,28-,29-,32+,33-,34-,36-,37-,38-/m1/s1

InChI Key

PMFBSPNVUAUBJU-PKBLDCNKSA-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
Briareum excavatum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Diterpenoid
Hexacarboxylic acid or derivatives
Briarane diterpenoid
Fatty acid ester
Para-dioxane
Gamma butyrolactone
Fatty acyl
Tetrahydrofuran
Lactone
Carboxylic acid ester
Oxacycle
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.15	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	170.33 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	179.37 m³·mol⁻¹	ChemAxon
Polarizability	78.67 Å³	ChemAxon
Number of Rings	4	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

163013868

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2r,3r,4s,5r,7r,8s,9s,10r,12z,14r,17s)-2,7,9-tris(acetyloxy)-10-(butanoyloxy)-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-5-yl octanoate (NP0199854)

MOL for NP0199854 ((1r,2r,3r,4s,5r,7r,8s,9s,10r,12z,14r,17s)-2,7,9-tris(acetyloxy)-10-(butanoyloxy)-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-5-yl octanoate)

3D MOL for NP0199854 ((1r,2r,3r,4s,5r,7r,8s,9s,10r,12z,14r,17s)-2,7,9-tris(acetyloxy)-10-(butanoyloxy)-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-5-yl octanoate)

3D SDF for NP0199854 ((1r,2r,3r,4s,5r,7r,8s,9s,10r,12z,14r,17s)-2,7,9-tris(acetyloxy)-10-(butanoyloxy)-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-5-yl octanoate)

3D-SDF for NP0199854 ((1r,2r,3r,4s,5r,7r,8s,9s,10r,12z,14r,17s)-2,7,9-tris(acetyloxy)-10-(butanoyloxy)-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-5-yl octanoate)

PDB for NP0199854 ((1r,2r,3r,4s,5r,7r,8s,9s,10r,12z,14r,17s)-2,7,9-tris(acetyloxy)-10-(butanoyloxy)-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-5-yl octanoate)

3D PDB for NP0199854 ((1r,2r,3r,4s,5r,7r,8s,9s,10r,12z,14r,17s)-2,7,9-tris(acetyloxy)-10-(butanoyloxy)-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-5-yl octanoate)

SMILES for NP0199854 ((1r,2r,3r,4s,5r,7r,8s,9s,10r,12z,14r,17s)-2,7,9-tris(acetyloxy)-10-(butanoyloxy)-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-5-yl octanoate)

INCHI for NP0199854 ((1r,2r,3r,4s,5r,7r,8s,9s,10r,12z,14r,17s)-2,7,9-tris(acetyloxy)-10-(butanoyloxy)-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-5-yl octanoate)

Structure for NP0199854 ((1r,2r,3r,4s,5r,7r,8s,9s,10r,12z,14r,17s)-2,7,9-tris(acetyloxy)-10-(butanoyloxy)-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-5-yl octanoate)

3D Structure for NP0199854 ((1r,2r,3r,4s,5r,7r,8s,9s,10r,12z,14r,17s)-2,7,9-tris(acetyloxy)-10-(butanoyloxy)-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-5-yl octanoate)