NP-MRD: Showing NP-Card for (1s,2r,3r,4s,5s,7r,8s,9r,10r,11s,12s,14r,15r)-2,7,8,12-tetrakis(acetyloxy)-5,9,12-trimethyl-15-{[(2r)-2-methylbutanoyl]oxy}-16-oxo-18-oxapentacyclo[7.7.2.0¹,¹⁰.0³,⁷.0¹¹,¹⁴]octadecan-4-yl pyridine-3-carboxylate (NP0220200)

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Record Information

Version

1.0

Created at

2022-09-05 21:26:29 UTC

Updated at

2022-09-05 21:26:29 UTC

NP-MRD ID

NP0220200

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,3r,4s,5s,7r,8s,9r,10r,11s,12s,14r,15r)-2,7,8,12-tetrakis(acetyloxy)-5,9,12-trimethyl-15-{[(2r)-2-methylbutanoyl]oxy}-16-oxo-18-oxapentacyclo[7.7.2.0¹,¹⁰.0³,⁷.0¹¹,¹⁴]octadecan-4-yl pyridine-3-carboxylate

Description

(1S,2R,3R,4S,5S,7R,8S,9R,10R,11S,12S,14R,15R)-2,7,8,12-tetrakis(acetyloxy)-5,9,12-trimethyl-15-{[(2R)-2-methylbutanoyl]oxy}-16-oxo-18-oxapentacyclo[7.7.2.0¹,¹⁰.0³,⁷.0¹¹,¹⁴]Octadecan-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,2r,3r,4s,5s,7r,8s,9r,10r,11s,12s,14r,15r)-2,7,8,12-tetrakis(acetyloxy)-5,9,12-trimethyl-15-{[(2r)-2-methylbutanoyl]oxy}-16-oxo-18-oxapentacyclo[7.7.2.0¹,¹⁰.0³,⁷.0¹¹,¹⁴]octadecan-4-yl pyridine-3-carboxylate is found in Euphorbia teheranica. Based on a literature review very few articles have been published on (1S,2R,3R,4S,5S,7R,8S,9R,10R,11S,12S,14R,15R)-2,7,8,12-tetrakis(acetyloxy)-5,9,12-trimethyl-15-{[(2R)-2-methylbutanoyl]oxy}-16-oxo-18-oxapentacyclo[7.7.2.0¹,¹⁰.0³,⁷.0¹¹,¹⁴]Octadecan-4-yl pyridine-3-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052223262D          

 54 59  0  0  1  0            999 V2000
   -2.5728    0.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7548    0.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0338    1.1208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1214    1.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1970    0.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4194    0.0720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6777    0.9242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4793    0.4823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1857    0.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971    1.8108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079    0.5098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2088    0.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9253   -0.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622   -1.4314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7322   -2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2663   -1.6160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6216   -2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5929   -3.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1225   -4.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276   -4.2176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9654   -1.1780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3716   -2.0880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7254   -1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0294   -2.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6798   -0.6801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6731   -1.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2951   -1.0601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1287   -1.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9718   -0.3011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7872    0.0464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6003    0.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2801   -0.1611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6916    1.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5013    1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7693    2.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2275    2.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4178    2.6384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1498    1.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1500   -0.3739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7120    0.3252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8324    1.2253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    2.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550    2.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421    2.8687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9238   -0.3150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2175   -0.7412    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4952   -0.3426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0965   -1.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8188   -1.4635    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3553   -2.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0498   -2.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2021   -2.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0078   -3.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6478   -2.3806    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  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 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
 33 38  1  0  0  0  0
 39 29  1  1  0  0  0
 21 39  1  0  0  0  0
 39 40  1  0  0  0  0
 11 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 14 45  1  0  0  0  0
 11 45  1  0  0  0  0
 45 46  1  1  0  0  0
 46 47  1  1  0  0  0
  8 47  1  0  0  0  0
 47 48  1  1  0  0  0
 48 49  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  6  0  0  0
 49 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

103108  0  0  0  0  0  0  0  0999 V2000
   -2.8720    5.1942    1.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4830    4.3809    0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7787    3.9362    0.1011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6445    5.0779   -0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4405    3.0385   -1.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8010    3.3450   -2.2034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7341    1.8586   -0.8782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3960    0.9806   -1.9426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9434    0.8851   -2.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    1.8578   -2.6041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1354   -0.3080   -1.8724 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3083   -0.9092   -3.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3380   -2.2554   -3.0362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1249   -2.6105   -1.7402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9859   -3.8396   -2.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9897   -3.0713   -0.8731 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6997   -4.2232   -0.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1983   -5.4738   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8128   -6.6171    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0349   -5.6697   -1.1460 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7996   -2.0673   -0.1295 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2572   -1.4850    0.9915 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7885   -2.0091    2.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2520   -1.1475    3.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8129   -3.2366    2.2919 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742   -2.6513    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953   -1.5891    0.0364 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6747   -1.1672    1.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5032   -0.4404   -0.6861 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5913    0.7429    0.0754 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4053    1.8248   -0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0480    1.6676   -1.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5201    3.0295    0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8184    3.1787    1.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9189    4.3539    2.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7323    5.3658    1.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4085    5.2092    0.7940 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3218    4.0661    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405   -0.8911   -1.0634 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0429    0.0941   -0.9586 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3943    1.4436   -1.2505 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1044    2.4957   -0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4740    3.8953   -0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320    2.2713    0.7142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9012   -1.4387   -1.2422 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3159   -1.5326   -1.6282 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0969   -0.2903   -1.7567 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5901   -0.4661   -0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2601   -1.9506   -0.5285 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5087   -2.6571   -1.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7130   -2.4398    0.6590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3996   -2.4306    1.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8657   -2.9375    3.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5775   -1.9474    1.8513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9963    4.4733    2.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1284    5.9768    2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8660    5.6743    1.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9108    3.4722    1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8799    4.9501    0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3172    3.2914    0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4341    5.2115    0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1707    4.8152   -1.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0100    5.9812   -0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8241    1.4787   -2.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4801   -0.6656   -3.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371   -0.4430   -3.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3727   -4.7641   -2.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8464   -3.9645   -1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3989   -3.8213   -3.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7409   -3.5037   -1.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2232   -6.9212    0.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4943   -7.4506    0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7967   -6.2652    1.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763   -0.7197    3.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3690   -1.7184    3.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3237   -0.2947    2.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3553   -3.2856   -0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2466   -3.3660    0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1024   -1.9515   -0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938   -2.0634    2.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7179   -0.7380    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0625   -0.3718    1.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -0.2749   -1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1882    2.3966    1.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3730    4.4705    3.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7953    6.2755    2.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8903    3.9879   -0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2359   -1.3625   -2.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5702    0.1179    0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5941    4.5136    0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6642    4.2741   -1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4112    3.9610   -1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377   -1.2774   -0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4338   -2.1601   -2.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9997   -0.4366   -2.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3876   -2.1230   -0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4871   -3.7277   -0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8394   -3.3631    3.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4948   -3.7831    3.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7997   -2.1177    3.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  8 47  1  0
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 26 21  1  0
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 11  9  1  6
  9 10  2  0
  9  8  1  0
 46 47  1  0
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  1 55  1  0
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  3 60  1  1
  4 61  1  0
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  4 63  1  0
  8 64  1  6
 47 95  1  6
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 48 97  1  0
 50 98  1  0
 50 99  1  0
 50100  1  0
 53101  1  0
 53102  1  0
 53103  1  0
 46 94  1  6
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 15 67  1  0
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 12 65  1  0
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 40 89  1  1
 43 90  1  0
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 36 86  1  0
 38 87  1  0
 27 79  1  6
 28 80  1  0
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 26 77  1  0
 26 78  1  0
 24 74  1  0
 24 75  1  0
 24 76  1  0
 16 70  1  6
 19 71  1  0
 19 72  1  0
 19 73  1  0
M  END


  Mrv1652309052223262D          

 54 59  0  0  1  0            999 V2000
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   -1.7548    0.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0338    1.1208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1214    1.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1970    0.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6777    0.9242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4793    0.4823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1857    0.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971    1.8108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079    0.5098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2088    0.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9253   -0.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622   -1.4314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.2663   -1.6160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6216   -2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1225   -4.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276   -4.2176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3716   -2.0880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0294   -2.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6798   -0.6801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6731   -1.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2951   -1.0601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1287   -1.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9718   -0.3011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7872    0.0464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6003    0.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2801   -0.1611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6916    1.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5013    1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7693    2.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2275    2.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4178    2.6384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1498    1.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1500   -0.3739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7120    0.3252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8324    1.2253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    2.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550    2.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421    2.8687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9238   -0.3150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2175   -0.7412    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4952   -0.3426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0965   -1.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8188   -1.4635    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3553   -2.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0498   -2.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2021   -2.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0078   -3.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6478   -2.3806    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  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 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
 33 38  1  0  0  0  0
 39 29  1  1  0  0  0
 21 39  1  0  0  0  0
 39 40  1  0  0  0  0
 11 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 14 45  1  0  0  0  0
 11 45  1  0  0  0  0
 45 46  1  1  0  0  0
 46 47  1  1  0  0  0
  8 47  1  0  0  0  0
 47 48  1  1  0  0  0
 48 49  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  6  0  0  0
 49 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>
NP0220200

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)C(=O)O[C@@H]1[C@@H]2C[C@](C)(OC(C)=O)[C@@H]2[C@H]2[C@@]3(C)OC[C@@]2([C@H](OC(C)=O)[C@H]2[C@@H](OC(=O)C4=CC=CN=C4)[C@@H](C)C[C@]2(OC(C)=O)[C@H]3OC(C)=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H49NO14/c1-10-18(2)33(46)52-29-25-15-36(8,53-22(6)43)26(25)30-37(9)35(50-21(5)42)39(54-23(7)44)14-19(3)28(51-34(47)24-12-11-13-40-16-24)27(39)32(49-20(4)41)38(30,17-48-37)31(29)45/h11-13,16,18-19,25-30,32,35H,10,14-15,17H2,1-9H3/t18-,19+,25-,26+,27-,28+,29-,30+,32-,35+,36+,37-,38+,39-/m1/s1

> <INCHI_KEY>
IKSFPUKDOHSFJX-BSICWMPISA-N

> <FORMULA>
C39H49NO14

> <MOLECULAR_WEIGHT>
755.814

> <EXACT_MASS>
755.315305262

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
76.27139156341862

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,4S,5S,7R,8S,9R,10R,11S,12S,14R,15R)-2,7,8,12-tetrakis(acetyloxy)-5,9,12-trimethyl-15-{[(2R)-2-methylbutanoyl]oxy}-16-oxo-18-oxapentacyclo[7.7.2.0^{1,10}.0^{3,7}.0^{11,14}]octadecan-4-yl pyridine-3-carboxylate

> <JCHEM_LOGP>
2.6619134383333307

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.356040398081046

> <JCHEM_PKA_STRONGEST_BASIC>
3.240894015055566

> <JCHEM_POLAR_SURFACE_AREA>
196.99

> <JCHEM_REFRACTIVITY>
182.28510000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,4S,5S,7R,8S,9R,10R,11S,12S,14R,15R)-2,7,8,12-tetrakis(acetyloxy)-5,9,12-trimethyl-15-{[(2R)-2-methylbutanoyl]oxy}-16-oxo-18-oxapentacyclo[7.7.2.0^{1,10}.0^{3,7}.0^{11,14}]octadecan-4-yl pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.803   1.587   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.276   1.191   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.930   2.092   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.093   3.672   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.368   1.648   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.783   0.134   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       1.265   1.725   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.761   0.900   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.080   1.696   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.288   3.380   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.428   0.952   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.123   0.134   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.594  -1.483   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.596  -2.672   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.233  -3.935   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.097  -3.017   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.760  -4.859   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.707  -6.639   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.695  -7.940   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.652  -7.873   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.402  -2.199   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.160  -3.898   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.954  -3.090   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.655  -4.277   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.869  -1.269   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.723  -2.991   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.884  -1.979   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.440  -2.407   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.281  -0.562   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.803   0.087   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      12.321   0.681   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      13.590  -0.301   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      12.491   2.307   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.002   2.602   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.503   4.059   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.491   5.220   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      11.980   4.925   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      11.480   3.469   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.747  -0.698   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.929   0.607   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.154   2.287   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.879   3.905   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.329   4.266   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       7.545   5.355   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       5.458  -0.588   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.139  -1.384   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.791  -0.639   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.047  -1.988   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.395  -2.732   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.397  -4.156   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       1.960  -3.877   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       0.377  -4.611   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.015  -6.185   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -1.209  -4.444   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   47                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   40   45                                             
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   45                                             
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   22   26   39                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   21   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   39                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39   29   21   40                                                  
CONECT   40   39   11   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   14   11   46                                                  
CONECT   46   45   47   49                                                  
CONECT   47   46    8   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   46   50   51                                             
CONECT   50   49                                                            
CONECT   51   49   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,3R,4S,5S,7R,8S,9R,10R,11S,12S,14R,15R)-2,7,8,12-Tetrakis(acetyloxy)-5,9,12-trimethyl-15-{[(2R)-2-methylbutanoyl]oxy}-16-oxo-18-oxapentacyclo[7.7.2.0,.0,.0,]octadecan-4-yl pyridine-3-carboxylic acid	Generator

Chemical Formula

C₃₉H₄₉NO₁₄

Average Mass

755.8140 Da

Monoisotopic Mass

755.31531 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)C(=O)O[C@@H]1[C@@H]2C[C@](C)(OC(C)=O)[C@@H]2[C@H]2[C@@]3(C)OC[C@@]2([C@H](OC(C)=O)[C@H]2[C@@H](OC(=O)C4=CC=CN=C4)[C@@H](C)C[C@]2(OC(C)=O)[C@H]3OC(C)=O)C1=O

InChI Identifier

InChI=1S/C39H49NO14/c1-10-18(2)33(46)52-29-25-15-36(8,53-22(6)43)26(25)30-37(9)35(50-21(5)42)39(54-23(7)44)14-19(3)28(51-34(47)24-12-11-13-40-16-24)27(39)32(49-20(4)41)38(30,17-48-37)31(29)45/h11-13,16,18-19,25-30,32,35H,10,14-15,17H2,1-9H3/t18-,19+,25-,26+,27-,28+,29-,30+,32-,35+,36+,37-,38+,39-/m1/s1

InChI Key

IKSFPUKDOHSFJX-BSICWMPISA-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
Euphorbia teheranica	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
Fatty acid ester
Alpha-acyloxy ketone
Pyridine
Fatty acyl
Heteroaromatic compound
Tetrahydrofuran
Carboxylic acid ester
Ketone
Azacycle
Oxacycle
Dialkyl ether
Ether
Organoheterocyclic compound
Organonitrogen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organopnictogen compound
Organic oxide
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	2.66	ChemAxon
pKa (Strongest Acidic)	16.36	ChemAxon
pKa (Strongest Basic)	3.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	196.99 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	182.29 m³·mol⁻¹	ChemAxon
Polarizability	76.27 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

163096691

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,3r,4s,5s,7r,8s,9r,10r,11s,12s,14r,15r)-2,7,8,12-tetrakis(acetyloxy)-5,9,12-trimethyl-15-{[(2r)-2-methylbutanoyl]oxy}-16-oxo-18-oxapentacyclo[7.7.2.0¹,¹⁰.0³,⁷.0¹¹,¹⁴]octadecan-4-yl pyridine-3-carboxylate (NP0220200)

MOL for NP0220200 ((1s,2r,3r,4s,5s,7r,8s,9r,10r,11s,12s,14r,15r)-2,7,8,12-tetrakis(acetyloxy)-5,9,12-trimethyl-15-{[(2r)-2-methylbutanoyl]oxy}-16-oxo-18-oxapentacyclo[7.7.2.0¹,¹⁰.0³,⁷.0¹¹,¹⁴]octadecan-4-yl pyridine-3-carboxylate)

3D MOL for NP0220200 ((1s,2r,3r,4s,5s,7r,8s,9r,10r,11s,12s,14r,15r)-2,7,8,12-tetrakis(acetyloxy)-5,9,12-trimethyl-15-{[(2r)-2-methylbutanoyl]oxy}-16-oxo-18-oxapentacyclo[7.7.2.0¹,¹⁰.0³,⁷.0¹¹,¹⁴]octadecan-4-yl pyridine-3-carboxylate)

3D SDF for NP0220200 ((1s,2r,3r,4s,5s,7r,8s,9r,10r,11s,12s,14r,15r)-2,7,8,12-tetrakis(acetyloxy)-5,9,12-trimethyl-15-{[(2r)-2-methylbutanoyl]oxy}-16-oxo-18-oxapentacyclo[7.7.2.0¹,¹⁰.0³,⁷.0¹¹,¹⁴]octadecan-4-yl pyridine-3-carboxylate)

3D-SDF for NP0220200 ((1s,2r,3r,4s,5s,7r,8s,9r,10r,11s,12s,14r,15r)-2,7,8,12-tetrakis(acetyloxy)-5,9,12-trimethyl-15-{[(2r)-2-methylbutanoyl]oxy}-16-oxo-18-oxapentacyclo[7.7.2.0¹,¹⁰.0³,⁷.0¹¹,¹⁴]octadecan-4-yl pyridine-3-carboxylate)

PDB for NP0220200 ((1s,2r,3r,4s,5s,7r,8s,9r,10r,11s,12s,14r,15r)-2,7,8,12-tetrakis(acetyloxy)-5,9,12-trimethyl-15-{[(2r)-2-methylbutanoyl]oxy}-16-oxo-18-oxapentacyclo[7.7.2.0¹,¹⁰.0³,⁷.0¹¹,¹⁴]octadecan-4-yl pyridine-3-carboxylate)

3D PDB for NP0220200 ((1s,2r,3r,4s,5s,7r,8s,9r,10r,11s,12s,14r,15r)-2,7,8,12-tetrakis(acetyloxy)-5,9,12-trimethyl-15-{[(2r)-2-methylbutanoyl]oxy}-16-oxo-18-oxapentacyclo[7.7.2.0¹,¹⁰.0³,⁷.0¹¹,¹⁴]octadecan-4-yl pyridine-3-carboxylate)

SMILES for NP0220200 ((1s,2r,3r,4s,5s,7r,8s,9r,10r,11s,12s,14r,15r)-2,7,8,12-tetrakis(acetyloxy)-5,9,12-trimethyl-15-{[(2r)-2-methylbutanoyl]oxy}-16-oxo-18-oxapentacyclo[7.7.2.0¹,¹⁰.0³,⁷.0¹¹,¹⁴]octadecan-4-yl pyridine-3-carboxylate)

INCHI for NP0220200 ((1s,2r,3r,4s,5s,7r,8s,9r,10r,11s,12s,14r,15r)-2,7,8,12-tetrakis(acetyloxy)-5,9,12-trimethyl-15-{[(2r)-2-methylbutanoyl]oxy}-16-oxo-18-oxapentacyclo[7.7.2.0¹,¹⁰.0³,⁷.0¹¹,¹⁴]octadecan-4-yl pyridine-3-carboxylate)

Structure for NP0220200 ((1s,2r,3r,4s,5s,7r,8s,9r,10r,11s,12s,14r,15r)-2,7,8,12-tetrakis(acetyloxy)-5,9,12-trimethyl-15-{[(2r)-2-methylbutanoyl]oxy}-16-oxo-18-oxapentacyclo[7.7.2.0¹,¹⁰.0³,⁷.0¹¹,¹⁴]octadecan-4-yl pyridine-3-carboxylate)

3D Structure for NP0220200 ((1s,2r,3r,4s,5s,7r,8s,9r,10r,11s,12s,14r,15r)-2,7,8,12-tetrakis(acetyloxy)-5,9,12-trimethyl-15-{[(2r)-2-methylbutanoyl]oxy}-16-oxo-18-oxapentacyclo[7.7.2.0¹,¹⁰.0³,⁷.0¹¹,¹⁴]octadecan-4-yl pyridine-3-carboxylate)