NP-MRD: Showing NP-Card for (1s,2r,4s,5r,6s,7s,8r,9r,12r)-12-(acetyloxy)-4,7-bis(benzoyloxy)-2,6,10,10-tetramethyl-8-{[(2r)-2-methylbutanoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate (NP0309731)

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Record Information

Version

2.0

Created at

2022-09-11 04:32:03 UTC

Updated at

2022-09-11 04:32:03 UTC

NP-MRD ID

NP0309731

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,4s,5r,6s,7s,8r,9r,12r)-12-(acetyloxy)-4,7-bis(benzoyloxy)-2,6,10,10-tetramethyl-8-{[(2r)-2-methylbutanoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate

Description

(1S,2R,4S,5R,6S,7S,8R,9R,12R)-12-(acetyloxy)-4,7-bis(benzoyloxy)-2,6,10,10-tetramethyl-8-{[(2R)-2-methylbutanoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-5-yl pyridine-3-carboxylate belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. (1s,2r,4s,5r,6s,7s,8r,9r,12r)-12-(acetyloxy)-4,7-bis(benzoyloxy)-2,6,10,10-tetramethyl-8-{[(2r)-2-methylbutanoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate is found in Tripterygium wilfordii. Based on a literature review very few articles have been published on (1S,2R,4S,5R,6S,7S,8R,9R,12R)-12-(acetyloxy)-4,7-bis(benzoyloxy)-2,6,10,10-tetramethyl-8-{[(2R)-2-methylbutanoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-5-yl pyridine-3-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112206322D          

 54 59  0  0  1  0            999 V2000
   -2.2079    4.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7296    3.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8801    3.6943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7185    4.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3670    2.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9022    2.3063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5426    2.8290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4269    2.4197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2846    2.4875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4161    3.4236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0724    4.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4163    4.9316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240    4.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622    5.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0089    6.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8173    6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0791    5.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5324    4.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7422    1.7363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3988    2.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5839    1.7617    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3714    2.1380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8436    2.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    3.7022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6510    3.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0335    3.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8578    3.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2995    3.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9170    2.3733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0927    2.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0332    1.0619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8711    0.7364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5945    0.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4618    0.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3142   -0.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9210   -1.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7403   -1.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9528   -2.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3460   -1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5267   -0.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8353    0.2689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6026   -0.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    0.9484    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6533    0.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8935    0.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4048    0.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0268    0.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0587    1.6370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7367    1.3383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9536    2.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986    2.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9298    3.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7756    3.8064    0.0000 O   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  1  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 21 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 31 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 19 44  1  0  0  0  0
 44 45  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 49 46  1  6  0  0  0
  8 49  1  0  0  0  0
 49 50  1  0  0  0  0
 44 50  1  0  0  0  0
 50 51  1  1  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
M  END

     RDKit          3D

101106  0  0  0  0  0  0  0  0999 V2000
    6.0708    1.2108   -2.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8065    1.9838   -3.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5670    1.2059   -2.8066 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4908   -0.0255   -3.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5224    0.7780   -1.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4185    1.0524   -0.5463 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    0.0575   -0.9567 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2566   -0.4077    0.3412 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0876    0.2089    1.0801 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9766    1.5656    0.8611 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2484    2.5478    1.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6229    2.1486    2.9226 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1225    3.9762    1.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058    4.9193    2.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2914    6.2759    2.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    6.7551    1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5947    5.8225    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122    4.4634    0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2031   -0.5570    0.9291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6248   -0.3955   -0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2799    0.0328    1.7755 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8035    1.1708    1.0768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0348    2.3973    1.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7774    2.5692    2.8344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5693    3.4908    0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567    3.3124   -0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3611    4.3323   -1.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5662    5.5534   -0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2852    5.7406    0.6018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950    4.7420    1.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4409   -0.9595    1.9541 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0217   -1.3493    0.7520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3477   -1.1719    0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0768   -0.6152    1.2765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9387   -1.5866   -0.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2200   -2.2064   -1.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7950   -2.5916   -3.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1341   -2.3661   -3.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8806   -1.7465   -2.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2763   -1.3693   -1.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8807   -2.1452    2.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8616   -2.8712    1.7894 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6313   -3.6783    0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1951   -1.9784    1.2786 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1754   -1.8965    2.3060 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732   -2.3064    1.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5859   -1.6295    2.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6591   -3.7977    1.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2980   -1.8829    0.3748 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9207   -2.5123    0.0735 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0849   -3.9082    0.1030 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8555   -4.7704   -0.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0866   -6.2175   -0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4594   -4.3089   -2.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9817    0.3926   -2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4660    0.7610   -3.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7649    2.9208   -2.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770    2.2402   -4.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6938    1.8334   -3.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2250   -0.0365   -4.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4742   -0.1656   -4.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703   -0.9642   -3.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1703   -0.0569    0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3456    0.0862    2.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7326    4.5224    3.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5240    6.9971    3.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7918    7.8232    0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2727    6.2113   -0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4794    3.7522   -0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1888   -0.2707   -1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    0.5824   -0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3131   -1.1363   -0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9761    0.2735    2.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7048    2.3692   -1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5967    4.2224   -2.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9613    6.3594   -1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5577    4.8472    2.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1706   -2.4079   -1.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2285   -3.0766   -3.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6252   -2.6523   -4.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9325   -1.5421   -2.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3585   -1.7997    3.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083   -3.6114    2.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7446   -3.6756    1.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5608   -3.4025   -0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3920   -4.7831    0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3557   -1.5647    1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4330   -0.7012    2.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1056   -2.3002    3.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8113   -4.4082    2.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1989   -4.1560    1.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4266   -4.0003    2.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0890   -2.2927   -0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5509   -2.2057   -0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0293   -6.2934   -0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2838   -6.6464   -0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244   -6.7828   -1.6453 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
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  2  0
 50 44  1  0
 44 45  1  1
 45 46  1  0
 46 47  1  0
 46 48  1  0
 44 42  1  0
 42 43  1  0
 42 41  1  0
 41 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 31 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 21 19  1  0
 19 20  1  6
 19  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  9  8  1  0
 18 13  1  0
 46 49  1  0
 40 35  1  0
 30 25  1  0
 19 44  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  2 59  1  0
  3 60  1  6
  4 61  1  0
  4 62  1  0
  4 63  1  0
  8 64  1  1
 49 97  1  6
 50 98  1  6
 53 99  1  0
 53100  1  0
 53101  1  0
 47 91  1  0
 47 92  1  0
 47 93  1  0
 48 94  1  0
 48 95  1  0
 48 96  1  0
 42 87  1  1
 43 88  1  0
 43 89  1  0
 43 90  1  0
 41 85  1  0
 41 86  1  0
 31 79  1  1
 36 80  1  0
 37 81  1  0
 38 82  1  0
 39 83  1  0
 40 84  1  0
 21 74  1  1
 26 75  1  0
 27 76  1  0
 28 77  1  0
 30 78  1  0
 20 71  1  0
 20 72  1  0
 20 73  1  0
  9 65  1  1
 14 66  1  0
 15 67  1  0
 16 68  1  0
 17 69  1  0
 18 70  1  0
M  END


  Mrv1652309112206322D          

 54 59  0  0  1  0            999 V2000
   -2.2079    4.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7296    3.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8801    3.6943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7185    4.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3670    2.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9022    2.3063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5426    2.8290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4269    2.4197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2846    2.4875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4161    3.4236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0724    4.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4163    4.9316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240    4.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622    5.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0089    6.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8173    6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0791    5.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5324    4.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7422    1.7363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3988    2.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5839    1.7617    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3714    2.1380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8436    2.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    3.7022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6510    3.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0335    3.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8578    3.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2995    3.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9170    2.3733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0927    2.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0332    1.0619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8711    0.7364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5945    0.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4618    0.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3142   -0.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9210   -1.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7403   -1.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9528   -2.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3460   -1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5267   -0.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8353    0.2689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6026   -0.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    0.9484    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6533    0.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8935    0.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4048    0.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0268    0.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0587    1.6370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7367    1.3383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9536    2.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986    2.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9298    3.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7756    3.8064    0.0000 O   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  1  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 21 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 31 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 19 44  1  0  0  0  0
 44 45  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 49 46  1  6  0  0  0
  8 49  1  0  0  0  0
 49 50  1  0  0  0  0
 44 50  1  0  0  0  0
 50 51  1  1  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0309731

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)C(=O)O[C@@H]1[C@@H]2[C@@H](OC(C)=O)[C@]3(OC2(C)C)[C@H](C)C[C@H](OC(=O)C2=CC=CC=C2)[C@H](OC(=O)C2=CC=CN=C2)[C@@]3(C)[C@@H]1OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H47NO11/c1-8-24(2)36(45)51-32-31-34(49-26(4)44)42(54-40(31,5)6)25(3)22-30(50-37(46)27-16-11-9-12-17-27)33(52-39(48)29-20-15-21-43-23-29)41(42,7)35(32)53-38(47)28-18-13-10-14-19-28/h9-21,23-25,30-35H,8,22H2,1-7H3/t24-,25-,30+,31-,32-,33+,34-,35-,41+,42-/m1/s1

> <INCHI_KEY>
DZCMZVBXQQILBE-QUCZJGDZSA-N

> <FORMULA>
C42H47NO11

> <MOLECULAR_WEIGHT>
741.834

> <EXACT_MASS>
741.314911337

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
77.87282716340047

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4S,5R,6S,7S,8R,9R,12R)-12-(acetyloxy)-4,7-bis(benzoyloxy)-2,6,10,10-tetramethyl-8-{[(2R)-2-methylbutanoyl]oxy}-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-5-yl pyridine-3-carboxylate

> <JCHEM_LOGP>
7.414602919333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.239861780765638

> <JCHEM_POLAR_SURFACE_AREA>
153.62

> <JCHEM_REFRACTIVITY>
192.59539999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4S,5R,6S,7S,8R,9R,12R)-12-(acetyloxy)-4,7-bis(benzoyloxy)-2,6,10,10-tetramethyl-8-{[(2R)-2-methylbutanoyl]oxy}-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-5-yl pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.121   8.374   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.229   7.074   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.643   6.896   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.341   8.514   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.685   5.510   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.684   4.305   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       1.013   5.281   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.664   4.517   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.265   4.643   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.510   6.391   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.868   8.129   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.644   9.206   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.085   9.098   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.596  10.559   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.617  11.712   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.126  11.405   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.614   9.945   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.594   8.791   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.119   3.241   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.344   4.418   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.690   3.289   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.160   3.991   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.041   5.327   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.057   6.911   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.548   5.667   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.263   7.031   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.801   7.095   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.626   5.795   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      12.912   4.430   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      11.373   4.366   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.529   1.982   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.093   1.375   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.443   0.398   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      12.062   0.373   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.920  -1.072   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.052  -2.115   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.715  -3.617   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.245  -4.077   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.113  -3.033   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.450  -1.531   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.832   0.596   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.292   0.502   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.858  -1.055   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.359   1.770   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       3.086   0.685   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.668   1.474   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.756   0.093   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.050   1.667   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.976   3.056   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.242   2.498   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       3.647   3.927   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       3.171   5.575   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.736   6.156   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       3.314   7.105   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   49                                                  
CONECT    9    8   10   19                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19    9   20   21   44                                             
CONECT   20   19                                                            
CONECT   21   19   22   31                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   21   32   41                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   35                                                       
CONECT   41   31   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   19   45   50                                             
CONECT   45   44   46                                                       
CONECT   46   45   47   48   49                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   46    8   50                                                  
CONECT   50   49   44   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

View in JSmol

Synonyms

Value	Source
(1S,2R,4S,5R,6S,7S,8R,9R,12R)-12-(Acetyloxy)-4,7-bis(benzoyloxy)-2,6,10,10-tetramethyl-8-{[(2R)-2-methylbutanoyl]oxy}-11-oxatricyclo[7.2.1.0,]dodecan-5-yl pyridine-3-carboxylic acid	Generator

Chemical Formula

C₄₂H₄₇NO₁₁

Average Mass

741.8340 Da

Monoisotopic Mass

741.31491 Da

IUPAC Name

(1S,2R,4S,5R,6S,7S,8R,9R,12R)-12-(acetyloxy)-4,7-bis(benzoyloxy)-2,6,10,10-tetramethyl-8-{[(2R)-2-methylbutanoyl]oxy}-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-5-yl pyridine-3-carboxylate

Traditional Name

(1S,2R,4S,5R,6S,7S,8R,9R,12R)-12-(acetyloxy)-4,7-bis(benzoyloxy)-2,6,10,10-tetramethyl-8-{[(2R)-2-methylbutanoyl]oxy}-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-5-yl pyridine-3-carboxylate

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)C(=O)O[C@@H]1[C@@H]2[C@@H](OC(C)=O)[C@]3(OC2(C)C)[C@H](C)C[C@H](OC(=O)C2=CC=CC=C2)[C@H](OC(=O)C2=CC=CN=C2)[C@@]3(C)[C@@H]1OC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C42H47NO11/c1-8-24(2)36(45)51-32-31-34(49-26(4)44)42(54-40(31,5)6)25(3)22-30(50-37(46)27-16-11-9-12-17-27)33(52-39(48)29-20-15-21-43-23-29)41(42,7)35(32)53-38(47)28-18-13-10-14-19-28/h9-21,23-25,30-35H,8,22H2,1-7H3/t24-,25-,30+,31-,32-,33+,34-,35-,41+,42-/m1/s1

InChI Key

DZCMZVBXQQILBE-QUCZJGDZSA-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
Tripterygium wilfordii	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Agarofuran
Sesquiterpenoid
Benzoate ester
Benzoic acid or derivatives
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Benzoyl
Fatty acid ester
Oxepane
Monocyclic benzene moiety
Fatty acyl
Pyridine
Benzenoid
Tetrahydrofuran
Heteroaromatic compound
Carboxylic acid ester
Azacycle
Oxacycle
Organoheterocyclic compound
Dialkyl ether
Ether
Organic oxygen compound
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Organooxygen compound
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	7.41	ChemAxon
pKa (Strongest Basic)	3.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	153.62 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	192.6 m³·mol⁻¹	ChemAxon
Polarizability	77.87 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

162994060

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,4s,5r,6s,7s,8r,9r,12r)-12-(acetyloxy)-4,7-bis(benzoyloxy)-2,6,10,10-tetramethyl-8-{[(2r)-2-methylbutanoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate (NP0309731)

MOL for NP0309731 ((1s,2r,4s,5r,6s,7s,8r,9r,12r)-12-(acetyloxy)-4,7-bis(benzoyloxy)-2,6,10,10-tetramethyl-8-{[(2r)-2-methylbutanoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate)

3D MOL for NP0309731 ((1s,2r,4s,5r,6s,7s,8r,9r,12r)-12-(acetyloxy)-4,7-bis(benzoyloxy)-2,6,10,10-tetramethyl-8-{[(2r)-2-methylbutanoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate)

3D SDF for NP0309731 ((1s,2r,4s,5r,6s,7s,8r,9r,12r)-12-(acetyloxy)-4,7-bis(benzoyloxy)-2,6,10,10-tetramethyl-8-{[(2r)-2-methylbutanoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate)

3D-SDF for NP0309731 ((1s,2r,4s,5r,6s,7s,8r,9r,12r)-12-(acetyloxy)-4,7-bis(benzoyloxy)-2,6,10,10-tetramethyl-8-{[(2r)-2-methylbutanoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate)

PDB for NP0309731 ((1s,2r,4s,5r,6s,7s,8r,9r,12r)-12-(acetyloxy)-4,7-bis(benzoyloxy)-2,6,10,10-tetramethyl-8-{[(2r)-2-methylbutanoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate)

3D PDB for NP0309731 ((1s,2r,4s,5r,6s,7s,8r,9r,12r)-12-(acetyloxy)-4,7-bis(benzoyloxy)-2,6,10,10-tetramethyl-8-{[(2r)-2-methylbutanoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate)

SMILES for NP0309731 ((1s,2r,4s,5r,6s,7s,8r,9r,12r)-12-(acetyloxy)-4,7-bis(benzoyloxy)-2,6,10,10-tetramethyl-8-{[(2r)-2-methylbutanoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate)

INCHI for NP0309731 ((1s,2r,4s,5r,6s,7s,8r,9r,12r)-12-(acetyloxy)-4,7-bis(benzoyloxy)-2,6,10,10-tetramethyl-8-{[(2r)-2-methylbutanoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate)

Structure for NP0309731 ((1s,2r,4s,5r,6s,7s,8r,9r,12r)-12-(acetyloxy)-4,7-bis(benzoyloxy)-2,6,10,10-tetramethyl-8-{[(2r)-2-methylbutanoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate)

3D Structure for NP0309731 ((1s,2r,4s,5r,6s,7s,8r,9r,12r)-12-(acetyloxy)-4,7-bis(benzoyloxy)-2,6,10,10-tetramethyl-8-{[(2r)-2-methylbutanoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate)