NP-MRD: Showing NP-Card for 1,3-bis({2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl}) 2-(4-hydroxy-3-methoxyphenyl)-1-methyl-4-[3-methyl-5-oxo-5-({2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl}oxy)pent-3-en-1-yl]cyclobutane-1,3-dicarboxylate (NP0323330)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-12 02:40:59 UTC

Updated at

2022-09-12 02:40:59 UTC

NP-MRD ID

NP0323330

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,3-bis({2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl}) 2-(4-hydroxy-3-methoxyphenyl)-1-methyl-4-[3-methyl-5-oxo-5-({2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl}oxy)pent-3-en-1-yl]cyclobutane-1,3-dicarboxylate

Description

1,3-Bis({2,4,7-trimethyl-octahydro-1H-cyclopenta[c]pyridin-6-yl}) 2-(4-hydroxy-3-methoxyphenyl)-1-methyl-4-[3-methyl-5-oxo-5-({2,4,7-trimethyl-octahydro-1H-cyclopenta[c]pyridin-6-yl}oxy)pent-3-en-1-yl]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-hydroxy-3-methoxyphenyl)-1-methyl-4-[3-methyl-5-oxo-5-({2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl}oxy)pent-3-en-1-yl]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-hydroxy-3-methoxyphenyl)-1-methyl-4-[3-methyl-5-oxo-5-({2,4,7-trimethyl-octahydro-1H-cyclopenta[c]pyridin-6-yl}oxy)pent-3-en-1-yl]cyclobutane-1,3-dicarboxylate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171506082D          

 64 71  0  0  0  0            999 V2000
   -0.5631    2.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5631    1.6459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776    1.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776    0.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921   -0.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7065    0.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7065    1.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921    1.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921    2.4709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921   -0.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921   -1.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921   -2.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776   -3.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776   -4.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921   -4.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921   -5.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776   -5.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7065   -5.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7065   -6.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0391   -7.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2940   -7.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8815   -8.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0565   -8.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2940   -9.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1190   -9.2318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5315   -9.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5315   -8.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1190   -7.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3740   -7.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1586   -6.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5631   -4.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5754   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2789   -1.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2789   -0.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0039   -1.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2573   -0.1566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9607    0.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7229   -0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2587    0.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0834    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5145   -0.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4771    1.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0460    2.0361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4397    2.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2213    2.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8276    1.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0254    1.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3981    1.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -2.1269    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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  4  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 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
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 20 30  1  0  0  0  0
 30 31  1  0  0  0  0
 15 32  1  0  0  0  0
 12 33  1  0  0  0  0
 10 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 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
 40 47  1  0  0  0  0
 47 48  1  0  0  0  0
 38 48  1  0  0  0  0
 48 49  1  0  0  0  0
 11 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 55 62  1  0  0  0  0
 62 63  1  0  0  0  0
 53 63  1  0  0  0  0
 63 64  1  0  0  0  0
M  END

     RDKit          3D

145152  0  0  0  0  0  0  0  0999 V2000
    2.3750   -3.3271    4.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0386   -3.0974    5.2360 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2514   -2.0908    4.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7316   -1.2288    3.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0592   -0.2147    3.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4895    0.6550    2.2072 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0610    0.2636    0.8088 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0957    0.0468   -0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6357   -1.0652   -0.1470 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5156    1.0146   -1.0467 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    0.9015   -1.9633 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4566    2.1145   -2.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5926    3.1389   -2.7133 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3603    3.9478   -3.7250 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4178    4.8351   -3.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3904    4.9085   -4.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3814    4.1840   -5.1090 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679    4.7437   -4.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4198    2.7650   -4.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5219    2.3857   -3.4471 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0029    0.9542   -3.4075 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9034   -0.0228   -3.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5542    1.6093    0.6437 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9396    1.9997    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6046    1.4658   -0.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0920    0.0885   -0.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6054   -0.4492   -2.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1460   -0.7547    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6253   -2.1062    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6403   -2.8723    1.1042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1085   -2.7177   -1.0751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5635   -4.0425   -1.1105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0481   -4.1359   -1.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2747   -5.4165   -2.1420 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2897   -5.2682   -3.2154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2637   -3.9767   -3.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2852   -6.3927   -4.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0139   -7.0109   -4.3950 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8834   -7.7272   -5.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8862   -6.1589   -4.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9250   -5.8984   -2.6120 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8985   -4.9208   -2.1200 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2054   -4.1766   -3.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1114    2.0080    1.9485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7146    2.8138    2.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3282    2.8257    1.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4634    3.5697    0.6493 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915    2.7407    2.5162 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6035    3.4503    2.3482 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6639    2.3413    2.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9623    3.0343    2.5332 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1089    2.1140    2.7001 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7943    0.6842    2.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7346    2.2516    4.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8375    2.2072    5.1497 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6302    0.9275    5.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6847    3.0326    5.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5532    3.7958    3.7716 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0970    4.1671    3.5499 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2379    3.9261    4.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3344   -0.1068    3.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8364   -0.9503    4.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0401   -1.9736    5.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5600   -2.8201    6.1500 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0236   -2.4632    4.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3283   -3.5208    3.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7025   -4.2556    5.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7526   -1.3754    3.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6117    0.4700    2.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6554   -0.6435    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1105   -0.0511   -1.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7811    2.4673   -1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3125    1.9097   -2.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289    3.8414   -1.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8075    3.3111   -4.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8855    5.3761   -2.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7064    5.5882   -3.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2845    4.2665   -2.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9312    5.6426   -5.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8921    5.4860   -3.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1534    5.8465   -4.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5208    4.4646   -5.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4264    4.4546   -4.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1829    2.3221   -5.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4133    2.3800   -5.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315    2.5117   -2.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8636    0.8129   -4.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5963   -0.5884   -2.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226   -0.7126   -4.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0320    0.5548   -4.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0266    2.1779   -0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0829    3.1288    0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6306    1.7208    1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4738    2.1411   -1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9179    1.5711   -1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9596   -1.2656   -2.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6764   -0.6916   -2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5247    0.3604   -2.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8399   -0.4044    1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4363   -4.4741   -0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6197   -4.1187   -0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4041   -3.2277   -1.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6965   -6.1464   -1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3040   -5.3071   -2.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4893   -4.1351   -5.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2915   -3.4487   -3.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0566   -3.2574   -3.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6142   -6.0111   -5.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0319   -7.1662   -3.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7873   -7.6656   -6.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7990   -8.8179   -5.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9654   -7.4787   -6.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8738   -5.2639   -4.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9721   -6.7566   -4.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7019   -6.8882   -2.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0631   -5.4512   -1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7003   -4.9413   -3.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8311   -3.4742   -3.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3963   -3.5752   -2.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605    3.8845    2.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7750    2.9423    2.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838    2.4881    3.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5854    4.0935    1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6601    1.9269    1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4630    1.5926    2.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1427    3.7820    1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100    2.4349    1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5937    0.6718    1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7413    0.1136    2.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0298    0.2164    2.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3928    3.1632    4.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4708    1.4038    4.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6026    0.7659    6.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0055    0.0940    5.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2887    0.8974    6.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7589    2.4460    5.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7556    3.7929    5.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2052    4.6915    3.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0930    5.2544    3.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791    4.6602    4.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7632    4.1845    5.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7557    2.9341    4.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9434    0.6604    3.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8535   -0.8261    4.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5098   -2.6781    6.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 61  2  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
  5  6  1  0
  6  7  1  0
  7 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 41  1  0
 41 40  1  0
 40 38  1  0
 38 39  1  0
 38 37  1  0
 37 35  1  0
 35 36  1  0
 41 42  1  0
 42 43  1  0
 23 44  1  0
 44 45  1  0
 44 46  1  6
 46 47  2  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 58  1  0
 58 57  1  0
 57 55  1  0
 55 56  1  0
 55 54  1  0
 54 52  1  0
 52 53  1  0
 58 59  1  0
 59 60  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 20  1  0
 20 19  1  0
 19 17  1  0
 17 18  1  0
 17 16  1  0
 16 14  1  0
 14 15  1  0
 20 21  1  0
 21 22  1  0
 63  3  1  0
 44  6  1  0
 59 49  1  0
 21 11  1  0
 42 32  1  0
 52 51  1  0
 14 13  1  0
 35 34  1  0
  1 65  1  0
  1 66  1  0
  1 67  1  0
  4 68  1  0
 61143  1  0
 62144  1  0
 64145  1  0
  6 69  1  6
  7 70  1  1
 23 91  1  6
 24 92  1  0
 24 93  1  0
 25 94  1  0
 25 95  1  0
 27 96  1  0
 27 97  1  0
 27 98  1  0
 28 99  1  0
 32100  1  1
 33101  1  0
 33102  1  0
 34103  1  1
 41115  1  1
 40113  1  0
 40114  1  0
 39110  1  0
 39111  1  0
 39112  1  0
 37108  1  0
 37109  1  0
 35104  1  1
 36105  1  0
 36106  1  0
 36107  1  0
 42116  1  1
 43117  1  0
 43118  1  0
 43119  1  0
 45120  1  0
 45121  1  0
 45122  1  0
 49123  1  6
 50124  1  0
 50125  1  0
 51126  1  6
 58138  1  1
 57136  1  0
 57137  1  0
 56133  1  0
 56134  1  0
 56135  1  0
 54131  1  0
 54132  1  0
 52127  1  6
 53128  1  0
 53129  1  0
 53130  1  0
 59139  1  6
 60140  1  0
 60141  1  0
 60142  1  0
 11 71  1  1
 12 72  1  0
 12 73  1  0
 13 74  1  1
 20 86  1  1
 19 84  1  0
 19 85  1  0
 18 81  1  0
 18 82  1  0
 18 83  1  0
 16 79  1  0
 16 80  1  0
 14 75  1  6
 15 76  1  0
 15 77  1  0
 15 78  1  0
 21 87  1  6
 22 88  1  0
 22 89  1  0
 22 90  1  0
M  END


  Mrv1533004171506082D          

 64 71  0  0  0  0            999 V2000
   -0.5631    2.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5631    1.6459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776    1.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776    0.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921   -0.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7065    0.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7065    1.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921    1.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921    2.4709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921   -0.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921   -1.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921   -2.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776   -3.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776   -4.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921   -4.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921   -5.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776   -5.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7065   -5.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7065   -6.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0391   -7.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2940   -7.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8815   -8.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0565   -8.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2940   -9.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1190   -9.2318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5315   -9.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5315   -8.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1190   -7.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3740   -7.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1586   -6.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5631   -4.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5754   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2789   -1.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2789   -0.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0039   -1.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2573   -0.1566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9607    0.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7229   -0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2587    0.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0834    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5145   -0.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4771    1.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0460    2.0361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4397    2.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2213    2.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8276    1.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0254    1.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3981    1.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -2.1269    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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  4  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 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
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 20 30  1  0  0  0  0
 30 31  1  0  0  0  0
 15 32  1  0  0  0  0
 12 33  1  0  0  0  0
 10 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 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
 40 47  1  0  0  0  0
 47 48  1  0  0  0  0
 38 48  1  0  0  0  0
 48 49  1  0  0  0  0
 11 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 55 62  1  0  0  0  0
 62 63  1  0  0  0  0
 53 63  1  0  0  0  0
 63 64  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0323330

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1O)C1C(C(CCC(C)=CC(=O)OC2CC3C(CN(C)CC3C)C2C)C1(C)C(=O)OC1CC2C(CN(C)CC2C)C1C)C(=O)OC1CC2C(CN(C)CC2C)C1C

> <INCHI_IDENTIFIER>
InChI=1S/C53H81N3O8/c1-28(17-48(58)62-44-19-36-29(2)22-54(9)25-39(36)32(44)5)13-15-42-49(51(59)63-45-20-37-30(3)23-55(10)26-40(37)33(45)6)50(35-14-16-43(57)47(18-35)61-12)53(42,8)52(60)64-46-21-38-31(4)24-56(11)27-41(38)34(46)7/h14,16-18,29-34,36-42,44-46,49-50,57H,13,15,19-27H2,1-12H3

> <INCHI_KEY>
LKEOSIWTLAAPOY-UHFFFAOYSA-N

> <FORMULA>
C53H81N3O8

> <MOLECULAR_WEIGHT>
888.244

> <EXACT_MASS>
887.60236658

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
145

> <JCHEM_AVERAGE_POLARIZABILITY>
104.02146840480124

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <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-hydroxy-3-methoxyphenyl)-1-methyl-4-[3-methyl-5-oxo-5-({2,4,7-trimethyl-octahydro-1H-cyclopenta[c]pyridin-6-yl}oxy)pent-3-en-1-yl]cyclobutane-1,3-dicarboxylate

> <ALOGPS_LOGP>
5.80

> <JCHEM_LOGP>
6.874732900318349

> <ALOGPS_LOGS>
-5.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.347680347438866

> <JCHEM_PKA_STRONGEST_BASIC>
10.551862082553505

> <JCHEM_POLAR_SURFACE_AREA>
118.08000000000001

> <JCHEM_REFRACTIVITY>
251.67460000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-bis({2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl}) 2-(4-hydroxy-3-methoxyphenyl)-1-methyl-4-[3-methyl-5-oxo-5-({2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl}oxy)pent-3-en-1-yl]cyclobutane-1,3-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -1.051   4.612   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.051   3.072   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.385   2.302   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.385   0.762   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.719  -0.008   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.052   0.762   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.052   2.302   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.719   3.072   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.719   4.612   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.719  -1.548   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.630  -2.637   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.719  -3.725   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.719  -5.265   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.385  -6.035   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.385  -7.575   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.719  -8.345   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.719  -9.885   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.385 -10.655   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -5.052 -10.655   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -5.052 -12.195   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.806 -13.101   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.282 -14.565   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.512 -15.899   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.972 -15.899   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.282 -17.233   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      -5.822 -17.233   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      -6.592 -18.566   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.592 -15.899   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.822 -14.565   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.298 -13.101   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.763 -12.625   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.051  -8.345   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.807  -2.637   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.121  -3.441   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.121  -1.832   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -7.474  -2.567   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -6.080  -0.292   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -7.393   0.512   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.816  -0.077   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.816   1.094   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -11.356   1.134   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -12.160  -0.179   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -12.091   2.488   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0     -11.286   3.801   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0     -12.021   5.154   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -9.746   3.760   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -9.012   2.407   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.514   2.048   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.343   3.048   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.090  -2.637   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -0.320  -3.970   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -0.320  -1.303   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       4.924   1.777   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   59  N   UNK     0       6.258  -2.073   0.000  0.00  0.00           N+0
HETATM   60  C   UNK     0       7.591  -2.843   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   64  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   33                                                  
CONECT   11   10   12   50                                                  
CONECT   12   11   13   33                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   32                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   30                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   29                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   22   30                                                  
CONECT   30   29   20   31                                                  
CONECT   31   30                                                            
CONECT   32   15                                                            
CONECT   33   12   10   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   48                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   47                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   40   48                                                  
CONECT   48   47   38   49                                                  
CONECT   49   48                                                            
CONECT   50   11   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54   63                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   62                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62                                                       
CONECT   62   61   55   63                                                  
CONECT   63   62   53   64                                                  
CONECT   64   63                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  142    0
END

View in JSmol

Synonyms

Value	Source
1,3-Bis({2,4,7-trimethyl-octahydro-1H-cyclopenta[c]pyridin-6-yl}) 2-(4-hydroxy-3-methoxyphenyl)-1-methyl-4-[3-methyl-5-oxo-5-({2,4,7-trimethyl-octahydro-1H-cyclopenta[c]pyridin-6-yl}oxy)pent-3-en-1-yl]cyclobutane-1,3-dicarboxylic acid	Generator

Chemical Formula

C₅₃H₈₁N₃O₈

Average Mass

888.2440 Da

Monoisotopic Mass

887.60237 Da

IUPAC Name

1,3-bis({2,4,7-trimethyl-octahydro-1H-cyclopenta[c]pyridin-6-yl}) 2-(4-hydroxy-3-methoxyphenyl)-1-methyl-4-[3-methyl-5-oxo-5-({2,4,7-trimethyl-octahydro-1H-cyclopenta[c]pyridin-6-yl}oxy)pent-3-en-1-yl]cyclobutane-1,3-dicarboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O)C1C(C(CCC(C)=CC(=O)OC2CC3C(CN(C)CC3C)C2C)C1(C)C(=O)OC1CC2C(CN(C)CC2C)C1C)C(=O)OC1CC2C(CN(C)CC2C)C1C

InChI Identifier

InChI=1S/C53H81N3O8/c1-28(17-48(58)62-44-19-36-29(2)22-54(9)25-39(36)32(44)5)13-15-42-49(51(59)63-45-20-37-30(3)23-55(10)26-40(37)33(45)6)50(35-14-16-43(57)47(18-35)61-12)53(42,8)52(60)64-46-21-38-31(4)24-56(11)27-41(38)34(46)7/h14,16-18,29-34,36-42,44-46,49-50,57H,13,15,19-27H2,1-12H3

InChI Key

LKEOSIWTLAAPOY-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
Tricarboxylic acid or derivatives
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Monocyclic benzene moiety
Piperidine
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Amino acid or derivatives
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid ester
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Ether
Amine
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Organonitrogen 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	5.8	ALOGPS
logP	6.87	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	9.35	ChemAxon
pKa (Strongest Basic)	10.55	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	118.08 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	251.67 m³·mol⁻¹	ChemAxon
Polarizability	104.02 Å³	ChemAxon
Number of Rings	8	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

73008637

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-hydroxy-3-methoxyphenyl)-1-methyl-4-[3-methyl-5-oxo-5-({2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl}oxy)pent-3-en-1-yl]cyclobutane-1,3-dicarboxylate (NP0323330)

MOL for NP0323330 (1,3-bis({2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl}) 2-(4-hydroxy-3-methoxyphenyl)-1-methyl-4-[3-methyl-5-oxo-5-({2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl}oxy)pent-3-en-1-yl]cyclobutane-1,3-dicarboxylate)

3D MOL for NP0323330 (1,3-bis({2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl}) 2-(4-hydroxy-3-methoxyphenyl)-1-methyl-4-[3-methyl-5-oxo-5-({2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl}oxy)pent-3-en-1-yl]cyclobutane-1,3-dicarboxylate)

3D SDF for NP0323330 (1,3-bis({2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl}) 2-(4-hydroxy-3-methoxyphenyl)-1-methyl-4-[3-methyl-5-oxo-5-({2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl}oxy)pent-3-en-1-yl]cyclobutane-1,3-dicarboxylate)

3D-SDF for NP0323330 (1,3-bis({2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl}) 2-(4-hydroxy-3-methoxyphenyl)-1-methyl-4-[3-methyl-5-oxo-5-({2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl}oxy)pent-3-en-1-yl]cyclobutane-1,3-dicarboxylate)

PDB for NP0323330 (1,3-bis({2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl}) 2-(4-hydroxy-3-methoxyphenyl)-1-methyl-4-[3-methyl-5-oxo-5-({2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl}oxy)pent-3-en-1-yl]cyclobutane-1,3-dicarboxylate)

3D PDB for NP0323330 (1,3-bis({2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl}) 2-(4-hydroxy-3-methoxyphenyl)-1-methyl-4-[3-methyl-5-oxo-5-({2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl}oxy)pent-3-en-1-yl]cyclobutane-1,3-dicarboxylate)

SMILES for NP0323330 (1,3-bis({2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl}) 2-(4-hydroxy-3-methoxyphenyl)-1-methyl-4-[3-methyl-5-oxo-5-({2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl}oxy)pent-3-en-1-yl]cyclobutane-1,3-dicarboxylate)

INCHI for NP0323330 (1,3-bis({2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl}) 2-(4-hydroxy-3-methoxyphenyl)-1-methyl-4-[3-methyl-5-oxo-5-({2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl}oxy)pent-3-en-1-yl]cyclobutane-1,3-dicarboxylate)

Structure for NP0323330 (1,3-bis({2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl}) 2-(4-hydroxy-3-methoxyphenyl)-1-methyl-4-[3-methyl-5-oxo-5-({2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl}oxy)pent-3-en-1-yl]cyclobutane-1,3-dicarboxylate)

3D Structure for NP0323330 (1,3-bis({2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl}) 2-(4-hydroxy-3-methoxyphenyl)-1-methyl-4-[3-methyl-5-oxo-5-({2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl}oxy)pent-3-en-1-yl]cyclobutane-1,3-dicarboxylate)