NP-MRD: Showing NP-Card for (1s,3r,4r,5s,7s,8r,10r,11s,12s,13s,16s)-11,16-bis(acetyloxy)-13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-5-[(2-methylpropanoyl)oxy]-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-4-yl pyridine-3-carboxylate (NP0161668)

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Record Information

Version

2.0

Created at

2022-09-02 19:54:25 UTC

Updated at

2022-09-02 19:54:25 UTC

NP-MRD ID

NP0161668

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3r,4r,5s,7s,8r,10r,11s,12s,13s,16s)-11,16-bis(acetyloxy)-13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-5-[(2-methylpropanoyl)oxy]-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-4-yl pyridine-3-carboxylate

Description

(1S,3R,4R,5S,7S,8R,10R,11S,12S,13R,16S)-11,16-bis(acetyloxy)-13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-5-[(2-methylpropanoyl)oxy]-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]Heptadecan-4-yl pyridine-3-carboxylate belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. (1s,3r,4r,5s,7s,8r,10r,11s,12s,13s,16s)-11,16-bis(acetyloxy)-13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-5-[(2-methylpropanoyl)oxy]-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-4-yl pyridine-3-carboxylate is found in Bergia capensis. Based on a literature review very few articles have been published on (1S,3R,4R,5S,7S,8R,10R,11S,12S,13R,16S)-11,16-bis(acetyloxy)-13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-5-[(2-methylpropanoyl)oxy]-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]Heptadecan-4-yl pyridine-3-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022221542D          

 57 62  0  0  1  0            999 V2000
    3.8134    0.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0467    0.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2182   -0.5794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1049   -0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5686   -1.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5643    0.3193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9185   -0.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3828    0.2159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7025   -0.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5210   -0.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8407   -1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0198    0.0091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7001    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8816    0.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5750    1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4421    0.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5618    1.6336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0606    2.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8791    2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1988    1.4268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3779    2.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0582    3.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1964    2.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7433    1.7369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4236    2.4975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9224    3.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7409    3.0512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6027    3.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7842    4.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4645    4.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9632    5.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7817    5.3328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1014    4.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2446    1.0798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4138    1.3181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    0.7879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3245    1.5886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8525    2.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5675    2.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545    3.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0955    3.6306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5022    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2519    2.5611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9443    1.1535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966    0.3545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6490   -0.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264   -1.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1150   -1.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5021   -0.9385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1721   -0.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0203    0.1991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4865   -0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175   -0.6153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8581   -1.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2219   -2.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451   -2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7626   -2.7263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 24 34  1  0  0  0  0
  6 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36  2  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 37 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  6  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 46 50  2  0  0  0  0
 45 51  1  0  0  0  0
 36 51  1  0  0  0  0
 51 52  1  6  0  0  0
 51 53  1  0  0  0  0
  3 53  1  0  0  0  0
 53 54  1  6  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  2  0  0  0  0
M  END

     RDKit          3D

104109  0  0  0  0  0  0  0  0999 V2000
   -0.8546    1.0639    4.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2758    0.9548    2.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131    2.0252    1.7860 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6078    2.1979    0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9196    2.9039   -0.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7657    1.5494    0.6859 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4830    2.0863    1.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425    1.9604   -0.5948 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8236    3.4141   -0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    4.0553   -1.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8795    3.4539   -2.9042 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5265    5.3609   -1.9289 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7605    5.9679   -3.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4494    1.0628   -1.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8626    1.5642   -1.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0885    0.6212   -2.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5366   -0.2433   -0.3416 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4018   -1.0968   -1.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6081   -1.5377   -0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8968   -1.1358    0.6445 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5305   -2.4351   -1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0217   -1.8423   -2.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7403   -2.7268   -0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1568   -0.8154   -0.1349 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4593   -1.0821   -1.3085 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0513   -2.3128   -1.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3240   -3.3074   -1.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6770   -2.5364   -2.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0641   -3.8021   -3.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7543   -4.0392   -4.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6918   -1.7574   -4.9874 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4535    0.0936    0.8133 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8999   -0.2124    0.7576 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4411   -1.5299    2.7007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1703   -2.1581    2.5968 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5938   -2.5574    3.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9251   -3.2121    3.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1676   -2.3704    4.8313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4963   -2.4897    2.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9053   -3.4466    2.8652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395   -2.1878    0.9048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5238   -0.8922    0.6261 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9861   -1.1642    0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5429   -2.3086   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8948   -2.1921    0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1426   -1.1010    0.8064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0238   -0.4444    1.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0521    0.0407    1.6608 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7798    0.0105    2.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9104    1.4668    1.1730 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9614    2.2303    1.7210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8093    3.0057    0.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9170    3.8096    1.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5692    2.9743   -0.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6579    0.2142    4.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7122    2.0642    4.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8094    2.9837    2.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662    2.5339    1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9041    2.8584    2.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6630    1.2618    2.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5748    1.9693   -1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0471    3.9758    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7604    3.5883    0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258    6.6119   -3.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757    5.1728   -3.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7135    6.5408   -3.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0298    2.5868   -1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3101    1.4276   -0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4495    0.9067   -1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1718   -0.4943   -2.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8506    1.0195   -3.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0601    0.8713   -2.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9050    0.0501    0.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0479   -3.4078   -1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0073   -2.3374   -2.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2542   -0.7696   -2.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3467   -2.0342   -3.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6633   -2.8628   -0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8311   -1.9360    0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5034   -3.6628    0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3112   -1.7896    0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8105   -4.6373   -2.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0674   -5.0242   -4.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6153   -3.1458   -6.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7493   -0.4987   -3.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6680   -1.4115    3.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7 63  1  0
M  END


  Mrv1652309022221542D          

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    2.3245    1.5886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.7545    3.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0955    3.6306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5022    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8264   -1.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1150   -1.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5021   -0.9385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1721   -0.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8581   -1.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0451   -2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
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 32 33  2  0  0  0  0
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 24 34  1  0  0  0  0
  6 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36  2  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
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 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 37 42  1  0  0  0  0
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 42 44  1  0  0  0  0
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 45 46  1  6  0  0  0
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 47 48  2  0  0  0  0
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 49 50  1  0  0  0  0
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 45 51  1  0  0  0  0
 36 51  1  0  0  0  0
 51 52  1  6  0  0  0
 51 53  1  0  0  0  0
  3 53  1  0  0  0  0
 53 54  1  6  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0161668

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)C(C)C)[C@H](OC(=O)C2=CC=CN=C2)[C@@H]2O[C@]34[C@H](OC(C)=O)C(=O)O[C@@H](C5=COC=C5)[C@]3(C)[C@@H](OC(C)=O)[C@@H](C4=C)C(=O)[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C41H47NO15/c1-19(2)35(47)56-32-28(54-36(48)23-12-11-14-42-17-23)33-39(8,25(38(32,6)7)16-26(45)50-10)29(46)27-20(3)41(57-33)34(53-22(5)44)37(49)55-30(24-13-15-51-18-24)40(41,9)31(27)52-21(4)43/h11-15,17-19,25,27-28,30-34H,3,16H2,1-2,4-10H3/t25-,27-,28-,30-,31-,32+,33-,34+,39-,40+,41+/m0/s1

> <INCHI_KEY>
PBFBPWRLOPVEPO-HAJDXFSWSA-N

> <FORMULA>
C41H47NO15

> <MOLECULAR_WEIGHT>
793.819

> <EXACT_MASS>
793.294569817

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
78.93649712730897

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,4R,5S,7S,8R,10R,11S,12S,13R,16S)-11,16-bis(acetyloxy)-13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-5-[(2-methylpropanoyl)oxy]-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0^{1,12}.0^{3,8}]heptadecan-4-yl pyridine-3-carboxylate

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
3.978978939666667

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.505378296265388

> <JCHEM_PKA_STRONGEST_BASIC>
3.2390956949203744

> <JCHEM_POLAR_SURFACE_AREA>
210.13000000000002

> <JCHEM_REFRACTIVITY>
191.16569999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,4R,5S,7S,8R,10R,11S,12S,13R,16S)-11,16-bis(acetyloxy)-13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-5-[(2-methylpropanoyl)oxy]-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0^{1,12}.0^{3,8}]heptadecan-4-yl pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       7.118   0.786   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.687   0.218   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.007  -1.081   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.662  -0.779   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       8.528  -2.053   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.520   0.596   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.181  -0.795   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.048   0.403   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.645  -1.017   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.173  -1.210   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.769  -2.629   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      13.104   0.017   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      12.507   1.437   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.979   1.630   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.273   2.464   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.025   0.500   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.382   3.049   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      11.313   4.276   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      12.841   4.083   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      13.438   2.663   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      13.772   5.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.175   6.729   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.300   5.117   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.854   3.242   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.257   4.662   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.188   5.889   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.716   5.696   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.592   7.308   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.064   7.501   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.467   8.921   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.398  10.148   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       8.926   9.955   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       9.523   8.535   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.923   2.016   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.373   2.460   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.979   1.471   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.339   2.965   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.325   4.149   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.793   5.594   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.275   5.856   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.778   6.777   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.804   3.313   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.337   4.781   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       1.763   2.153   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.234   0.662   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.211  -0.490   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.543  -1.994   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.215  -2.774   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -0.937  -1.752   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -0.321  -0.340   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.771   0.372   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.775  -0.803   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.326  -1.149   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       3.469  -2.428   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       4.148  -3.810   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.684  -3.913   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       3.290  -5.089   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   36                                                  
CONECT    3    2    4   53                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8   34                                             
CONECT    7    6                                                            
CONECT    8    6    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12                                                            
CONECT   14    8   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   17   25   34                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
CONECT   34   24    6   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35    2   37   51                                             
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   37   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   51                                                  
CONECT   46   45   47   50                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   46                                                       
CONECT   51   45   36   52   53                                             
CONECT   52   51                                                            
CONECT   53   51    3   54                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  124    0
END

View in JSmol

Synonyms

Value	Source
(1S,3R,4R,5S,7S,8R,10R,11S,12S,13R,16S)-11,16-Bis(acetyloxy)-13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-5-[(2-methylpropanoyl)oxy]-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0,.0,]heptadecan-4-yl pyridine-3-carboxylic acid	Generator

Chemical Formula

C₄₁H₄₇NO₁₅

Average Mass

793.8190 Da

Monoisotopic Mass

793.29457 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)C(C)C)[C@H](OC(=O)C2=CC=CN=C2)[C@@H]2O[C@]34[C@H](OC(C)=O)C(=O)O[C@@H](C5=COC=C5)[C@]3(C)[C@@H](OC(C)=O)[C@@H](C4=C)C(=O)[C@]12C

InChI Identifier

InChI=1S/C41H47NO15/c1-19(2)35(47)56-32-28(54-36(48)23-12-11-14-42-17-23)33-39(8,25(38(32,6)7)16-26(45)50-10)29(46)27-20(3)41(57-33)34(53-22(5)44)37(49)55-30(24-13-15-51-18-24)40(41,9)31(27)52-21(4)43/h11-15,17-19,25,27-28,30-34H,3,16H2,1-2,4-10H3/t25-,27-,28-,30-,31-,32+,33-,34+,39-,40+,41+/m0/s1

InChI Key

PBFBPWRLOPVEPO-HAJDXFSWSA-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
Bergia capensis	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Delta valerolactone
Delta_valerolactone
Oxepane
Pyridine
Oxane
Methyl ester
Heteroaromatic compound
Furan
Carboxylic acid ester
Lactone
Ketone
Oxacycle
Azacycle
Organoheterocyclic compound
Dialkyl ether
Ether
Organic oxide
Carbonyl group
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
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	3.35	ALOGPS
logP	3.98	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	11.51	ChemAxon
pKa (Strongest Basic)	3.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	210.13 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	191.17 m³·mol⁻¹	ChemAxon
Polarizability	78.94 Å³	ChemAxon
Number of Rings	6	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

163069607

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,3r,4r,5s,7s,8r,10r,11s,12s,13s,16s)-11,16-bis(acetyloxy)-13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-5-[(2-methylpropanoyl)oxy]-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-4-yl pyridine-3-carboxylate (NP0161668)

MOL for NP0161668 ((1s,3r,4r,5s,7s,8r,10r,11s,12s,13s,16s)-11,16-bis(acetyloxy)-13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-5-[(2-methylpropanoyl)oxy]-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-4-yl pyridine-3-carboxylate)

3D MOL for NP0161668 ((1s,3r,4r,5s,7s,8r,10r,11s,12s,13s,16s)-11,16-bis(acetyloxy)-13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-5-[(2-methylpropanoyl)oxy]-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-4-yl pyridine-3-carboxylate)

3D SDF for NP0161668 ((1s,3r,4r,5s,7s,8r,10r,11s,12s,13s,16s)-11,16-bis(acetyloxy)-13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-5-[(2-methylpropanoyl)oxy]-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-4-yl pyridine-3-carboxylate)

3D-SDF for NP0161668 ((1s,3r,4r,5s,7s,8r,10r,11s,12s,13s,16s)-11,16-bis(acetyloxy)-13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-5-[(2-methylpropanoyl)oxy]-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-4-yl pyridine-3-carboxylate)

PDB for NP0161668 ((1s,3r,4r,5s,7s,8r,10r,11s,12s,13s,16s)-11,16-bis(acetyloxy)-13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-5-[(2-methylpropanoyl)oxy]-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-4-yl pyridine-3-carboxylate)

3D PDB for NP0161668 ((1s,3r,4r,5s,7s,8r,10r,11s,12s,13s,16s)-11,16-bis(acetyloxy)-13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-5-[(2-methylpropanoyl)oxy]-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-4-yl pyridine-3-carboxylate)

SMILES for NP0161668 ((1s,3r,4r,5s,7s,8r,10r,11s,12s,13s,16s)-11,16-bis(acetyloxy)-13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-5-[(2-methylpropanoyl)oxy]-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-4-yl pyridine-3-carboxylate)

INCHI for NP0161668 ((1s,3r,4r,5s,7s,8r,10r,11s,12s,13s,16s)-11,16-bis(acetyloxy)-13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-5-[(2-methylpropanoyl)oxy]-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-4-yl pyridine-3-carboxylate)

Structure for NP0161668 ((1s,3r,4r,5s,7s,8r,10r,11s,12s,13s,16s)-11,16-bis(acetyloxy)-13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-5-[(2-methylpropanoyl)oxy]-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-4-yl pyridine-3-carboxylate)

3D Structure for NP0161668 ((1s,3r,4r,5s,7s,8r,10r,11s,12s,13s,16s)-11,16-bis(acetyloxy)-13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-5-[(2-methylpropanoyl)oxy]-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-4-yl pyridine-3-carboxylate)