NP-MRD: Showing NP-Card for 1,3-bis({2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl}) 2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate (NP0313283)

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Record Information

Version

1.0

Created at

2022-09-11 10:43:19 UTC

Updated at

2022-09-11 10:43:19 UTC

NP-MRD ID

NP0313283

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,3-bis({2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl}) 2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate

Description

1,3-Bis({2,4,7-trimethyl-octahydro-1H-cyclopenta[c]pyridin-6-yl}) 2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 1,3-bis({2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl}) 2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate is found in Incarvillea sinensis. 1,3-Bis({2,4,7-trimethyl-octahydro-1H-cyclopenta[c]pyridin-6-yl}) 2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161513582D          

 52 58  0  0  0  0            999 V2000
   -0.5631    3.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5631    3.0749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776    2.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776    1.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921    1.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7065    1.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7065    2.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921    3.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921    3.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921    0.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921   -0.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5754    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4004    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8129    0.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8129   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6379   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1229   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9075   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6219   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6219   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3364   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3364   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0509    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6219    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9075   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1229   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8679    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921   -1.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776   -1.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776   -2.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921   -3.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921   -3.8668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7065   -2.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4210   -3.0418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1355   -2.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7065   -1.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 17 27  1  0  0  0  0
 27 28  1  0  0  0  0
 12 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  2  0  0  0  0
 29 37  1  0  0  0  0
 11 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 43 50  1  0  0  0  0
 50 51  1  0  0  0  0
 41 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END

     RDKit          3D

110116  0  0  0  0  0  0  0  0999 V2000
   -0.8945    3.4092    5.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2789    4.3760    4.6023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2529    4.2251    3.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8318    3.0698    2.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8058    2.9192    1.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3336    1.6699    0.6432 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9626    1.2839   -0.6708 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5600   -0.0810   -0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8339   -1.0861   -0.8853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8663   -0.3879   -0.3732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3871   -1.6844   -0.3476 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1868   -2.0846    0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5494   -1.4666    0.5732 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6879   -1.6480   -0.9221 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6082   -2.7898   -1.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9420   -2.5652   -0.7918 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8326   -1.9884   -1.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9634   -1.8995    0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6670   -2.1860    1.2504 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8766   -1.7492    2.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3421   -1.8011   -1.5135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1438   -3.1131   -2.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4447    1.2419   -1.2472 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6588    2.0344   -2.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6197    1.3717   -3.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970    2.1039   -4.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126    3.4489   -4.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1882    4.1632   -6.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0549    4.1143   -3.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    5.4883   -3.6614 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3316    6.1992   -2.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8762    3.3848   -2.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0496    1.7850    0.0075 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0029    0.8577    0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7439    0.5367    1.8740 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1393    0.3360    0.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381   -0.5255    0.8212 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0057   -1.9374    0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9613   -2.5782    1.2139 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5338   -3.8564    0.7388 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4056   -4.0250   -0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9258   -4.1614    1.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6805   -3.0654    1.6771 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1033   -3.2760    1.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3451   -1.7804    1.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9474   -1.4789    1.5047 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3922   -0.1985    0.8893 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9651    0.0763   -0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2258    3.9918    0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6614    5.1847    1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6687    5.2851    2.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0936    6.4529    3.0775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8378    2.9672    5.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2182    2.6346    5.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3853    3.9232    6.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5031    2.2300    3.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485    0.8089    1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5962    2.0160   -1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5741   -2.4575   -0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3408   -3.1885    0.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7828   -1.8650    1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5710   -0.4030    0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1700   -0.7238   -1.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2680   -3.7624   -0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6469   -2.8314   -2.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9624   -0.8886   -1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8579   -2.4326   -1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4826   -2.2162   -2.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1607   -0.8369    0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8441   -2.3298    1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5524   -3.2899    1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9416   -1.9685    3.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1137   -0.6707    2.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6579   -2.3970    3.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1348   -0.9831   -2.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6288   -3.0825   -3.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0443   -3.1707   -2.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3885   -3.9893   -1.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7537    0.1833   -1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4539    0.3201   -3.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7618    1.5644   -5.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3430    5.1519   -6.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8890    5.6832   -1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8324    7.1796   -2.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9171    3.9195   -1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4209    2.8055    0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284   -0.6650    1.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0189   -2.3954    0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4282   -1.9233   -0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3248   -2.7332    2.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8765   -4.6832    1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0539   -3.2488   -1.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8655   -5.0180   -1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3621   -3.9621   -1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4796   -4.6053    0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9500   -4.9864    1.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6693   -2.6556    2.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4652   -2.9888    0.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3608   -4.3463    1.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0073   -1.0324    1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5730   -1.7093    0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9709   -1.2730    2.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5966    0.6817    1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 53  1  0
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 46103  1  1
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 47104  1  1
 48105  1  0
 48106  1  0
 48107  1  0
M  END


  Mrv1533004161513582D          

 52 58  0  0  0  0            999 V2000
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   -6.6219    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9075   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1229   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8679    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921   -1.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2776   -2.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921   -3.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921   -3.8668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7065   -2.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4210   -3.0418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1355   -2.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7065   -1.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 17 27  1  0  0  0  0
 27 28  1  0  0  0  0
 12 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  2  0  0  0  0
 29 37  1  0  0  0  0
 11 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 43 50  1  0  0  0  0
 50 51  1  0  0  0  0
 41 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0313283

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1O)C1C(C(C1C(=O)OC1CC2C(CN(C)CC2C)C1C)C1=CC=C(O)C(OC)=C1)C(=O)OC1CC2C(CN(C)CC2C)C1C

> <INCHI_IDENTIFIER>
InChI=1S/C42H58N2O8/c1-21-17-43(5)19-29-23(3)33(15-27(21)29)51-41(47)39-37(25-9-11-31(45)35(13-25)49-7)40(38(39)26-10-12-32(46)36(14-26)50-8)42(48)52-34-16-28-22(2)18-44(6)20-30(28)24(34)4/h9-14,21-24,27-30,33-34,37-40,45-46H,15-20H2,1-8H3

> <INCHI_KEY>
VQKTZIKAARDZIA-UHFFFAOYSA-N

> <FORMULA>
C42H58N2O8

> <MOLECULAR_WEIGHT>
718.932

> <EXACT_MASS>
718.419316836

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
81.11391160558796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-bis({2,4,7-trimethyl-octahydro-1H-cyclopenta[c]pyridin-6-yl}) 2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate

> <ALOGPS_LOGP>
5.11

> <JCHEM_LOGP>
4.360578752724076

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
10.122998298041628

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.344794199971815

> <JCHEM_PKA_STRONGEST_BASIC>
10.548993451745622

> <JCHEM_POLAR_SURFACE_AREA>
118.0

> <JCHEM_REFRACTIVITY>
199.19840000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-bis({2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl}) 2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -1.051   7.280   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.051   5.740   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.385   4.970   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.385   3.430   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.719   2.660   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.052   3.430   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.052   4.970   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.719   5.740   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.719   7.280   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.719   1.120   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.630   0.031   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.719  -1.058   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.807   0.031   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.347   0.031   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -7.117   1.365   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -7.117  -1.303   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -8.657  -1.303   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.563  -2.549   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -11.027  -2.073   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -12.361  -2.843   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -12.361  -4.383   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -13.695  -2.073   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0     -13.695  -0.533   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0     -15.028   0.237   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -12.361   0.237   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -11.027  -0.533   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.563  -0.057   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.087   1.408   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.719  -2.598   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.385  -3.368   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.385  -4.908   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.719  -5.678   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.719  -7.218   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.052  -4.908   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -6.386  -5.678   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -7.720  -4.908   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.052  -3.368   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.090   0.031   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.320   1.365   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -0.320  -1.303   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.924   1.777   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0       6.258  -2.073   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0       7.591  -2.843   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8                                                            
CONECT   10    5   11   13                                                  
CONECT   11   10   12   38                                                  
CONECT   12   11   13   29                                                  
CONECT   13   12   10   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   27                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   19   27                                                  
CONECT   27   26   17   28                                                  
CONECT   28   27                                                            
CONECT   29   12   30   37                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   29                                                       
CONECT   38   11   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   51                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   50                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   43   51                                                  
CONECT   51   50   41   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  116    0
END

View in JSmol

Synonyms

Value	Source
1,3-Bis({2,4,7-trimethyl-octahydro-1H-cyclopenta[c]pyridin-6-yl}) 2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylic acid	Generator

Chemical Formula

C₄₂H₅₈N₂O₈

Average Mass

718.9320 Da

Monoisotopic Mass

718.41932 Da

IUPAC Name

1,3-bis({2,4,7-trimethyl-octahydro-1H-cyclopenta[c]pyridin-6-yl}) 2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate

Traditional Name

1,3-bis({2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl}) 2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O)C1C(C(C1C(=O)OC1CC2C(CN(C)CC2C)C1C)C1=CC=C(O)C(OC)=C1)C(=O)OC1CC2C(CN(C)CC2C)C1C

InChI Identifier

InChI=1S/C42H58N2O8/c1-21-17-43(5)19-29-23(3)33(15-27(21)29)51-41(47)39-37(25-9-11-31(45)35(13-25)49-7)40(38(39)26-10-12-32(46)36(14-26)50-8)42(48)52-34-16-28-22(2)18-44(6)20-30(28)24(34)4/h9-14,21-24,27-30,33-34,37-40,45-46H,15-20H2,1-8H3

InChI Key

VQKTZIKAARDZIA-UHFFFAOYSA-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
Incarvillea sinensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Piperidine
Amino acid or derivatives
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid ester
Carboxylic acid derivative
Organoheterocyclic compound
Ether
Azacycle
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Amine
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	5.11	ALOGPS
logP	4.36	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	9.34	ChemAxon
pKa (Strongest Basic)	10.55	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	118 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	199.2 m³·mol⁻¹	ChemAxon
Polarizability	81.11 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,3-bis({2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl}) 2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate (NP0313283)

MOL for NP0313283 (1,3-bis({2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl}) 2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate)

3D MOL for NP0313283 (1,3-bis({2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl}) 2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate)

3D SDF for NP0313283 (1,3-bis({2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl}) 2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate)

3D-SDF for NP0313283 (1,3-bis({2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl}) 2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate)

PDB for NP0313283 (1,3-bis({2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl}) 2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate)

3D PDB for NP0313283 (1,3-bis({2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl}) 2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate)

SMILES for NP0313283 (1,3-bis({2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl}) 2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate)

INCHI for NP0313283 (1,3-bis({2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl}) 2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate)

Structure for NP0313283 (1,3-bis({2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl}) 2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate)

3D Structure for NP0313283 (1,3-bis({2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl}) 2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate)