NP-MRD: Showing NP-Card for 1,3-bis[(4r,4ar,6r,7r,7as)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl] (1r,2r,3s,4r)-2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate (NP0199416)

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Record Information

Version

2.0

Created at

2022-09-04 18:03:19 UTC

Updated at

2022-09-04 18:03:19 UTC

NP-MRD ID

NP0199416

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,3-bis[(4r,4ar,6r,7r,7as)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl] (1r,2r,3s,4r)-2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate

Description

1,3-bis[(4r,4ar,6r,7r,7as)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl] (1r,2r,3s,4r)-2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate is found in Incarvillea sinensis.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042220032D          

 52 58  0  0  1  0            999 V2000
   -4.7032   -5.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7032   -4.4708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9888   -4.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9888   -3.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2743   -2.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2743   -1.9958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8577   -1.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6827   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0952   -2.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0952   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9202   -0.6979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4051   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1897   -0.2854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1897   -1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9042   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6186   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3331   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6186   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9042    0.1271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9042    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4051   -1.3654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1501   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2743   -0.8291    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2743   -0.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9888    0.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9888    1.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2743    1.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2743    2.4709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5598    1.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8454    1.6459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1309    1.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5598    0.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -1.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8659   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -2.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5598   -3.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5598   -4.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2743   -4.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2743   -5.2958    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  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  6  0  0  0
 14 21  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  6  0  0  0
  7 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  2  0  0  0  0
 24 32  1  0  0  0  0
 23 33  1  0  0  0  0
  6 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 37 36  1  1  0  0  0
 37 38  1  0  0  0  0
 39 38  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 39 45  1  0  0  0  0
 45 46  1  6  0  0  0
 40 47  1  0  0  0  0
 37 47  1  0  0  0  0
 47 48  1  6  0  0  0
  5 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
  3 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
   -1.5364    6.8027   -1.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2525    6.3543   -3.2410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7849    5.0746   -3.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557    4.1597   -2.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0899    2.8849   -2.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1562    1.9396   -1.6027 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9608    2.4811   -0.4537 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3835    2.0909   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3255    2.9369   -0.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7375    0.7835   -0.3935 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9795    0.1940   -0.3406 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3419   -0.6366   -1.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -1.1906   -1.0960 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5625   -1.3562    0.3690 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7781   -2.7422    0.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7861   -3.4237    0.1058 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1444   -4.6528    0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1335   -3.6710   -1.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0740   -2.3604   -1.8976 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4360   -2.1649   -2.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1898   -0.8199    0.7306 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2309   -0.2489    2.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0375    1.6709    0.4637 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2188    2.4778    1.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9664    3.6067    1.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1234    4.2945    2.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5411    3.8681    4.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6818    4.5320    5.2856 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2349    2.7041    4.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8452    2.2330    5.1880 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6534    1.1067    5.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809    2.0335    2.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9880    1.7209   -0.6292 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6793    0.4390   -0.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743   -0.3068   -1.8769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7973   -0.0208   -0.2513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4288   -1.2458   -0.5810 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8558   -0.9796   -1.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7270   -2.0032   -0.4074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7585   -3.0478    0.0900 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2525   -3.8197    1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6730   -3.7784    1.4226 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3650   -4.5313    0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1978   -2.4463    1.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4730   -1.4147    0.7505 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5010   -0.3970    0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5898   -2.1766    0.5705 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4185   -3.1068    0.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1466    2.5390   -4.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735    3.4359   -5.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5404    4.7082   -4.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7756    5.6363   -5.8064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937    7.9121   -1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5213    6.4317   -1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100    6.5347   -1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7592    4.4877   -1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5642    0.9593   -1.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8620    3.5825   -0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7869    0.9509   -0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6337   -1.4803   -1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4519   -0.0188   -2.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4228   -0.3519   -1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2904   -0.6915    0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1369   -2.7178    1.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8627   -3.3601    0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4890   -5.4799    0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0527   -4.4729    1.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2030   -4.9503    0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8006   -4.3476   -1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1712   -4.1530   -1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3567   -2.4997   -2.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3524   -1.6095   -3.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0749   -1.5929   -1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9505   -3.1405   -2.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5032   -1.6956    0.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1884   -0.3634    2.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843   -0.8564    2.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5860    0.7797    2.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4602    0.6657    0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4436    3.9795    0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266    5.1834    2.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2041    5.3640    5.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2167    0.8891    4.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    1.2481    6.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    0.2284    5.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9815    1.1273    2.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6467    2.6012   -0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8773   -1.7338   -1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1886    0.0339   -0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9346   -1.0626   -2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4507   -2.4892   -1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3605   -3.6964   -0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7835   -3.4950    2.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9850   -4.9030    1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7079   -5.4907    0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2667   -3.9980    0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7099   -4.8158   -0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2794   -2.5094    1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2044   -2.1733    2.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7560   -0.9066    1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1459    0.6295    0.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5094   -0.5845    0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6630   -0.5497   -0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8374   -1.6098    1.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9834   -3.3086   -0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8360   -4.0753    1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
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 22 78  1  0
M  END


  Mrv1652309042220032D          

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   -2.5598    0.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4534   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1435   -0.0305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5598   -3.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5598   -4.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2743   -4.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2743   -5.2958    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  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 13 12  1  1  0  0  0
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 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  6  0  0  0
 14 21  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  6  0  0  0
  7 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  2  0  0  0  0
 24 32  1  0  0  0  0
 23 33  1  0  0  0  0
  6 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 37 36  1  1  0  0  0
 37 38  1  0  0  0  0
 39 38  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 39 45  1  0  0  0  0
 45 46  1  6  0  0  0
 40 47  1  0  0  0  0
 37 47  1  0  0  0  0
 47 48  1  6  0  0  0
  5 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
  3 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0199416

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1O)[C@H]1[C@@H]([C@H]([C@@H]1C(=O)O[C@@H]1C[C@H]2[C@H](CN(C)C[C@@H]2C)[C@H]1C)C1=CC=C(O)C(OC)=C1)C(=O)O[C@@H]1C[C@H]2[C@H](CN(C)C[C@@H]2C)[C@H]1C

> <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/t21-,22-,23+,24+,27+,28+,29+,30+,33+,34+,37-,38+,39-,40+/m0/s1

> <INCHI_KEY>
VQKTZIKAARDZIA-LELRLTBISA-N

> <FORMULA>
C42H58N2O8

> <MOLECULAR_WEIGHT>
718.932

> <EXACT_MASS>
718.419316836

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
80.40188976204827

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
4.360578752724076

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
10.548993451745622

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.344794199971815

> <JCHEM_PKA_STRONGEST_BASIC>
10.122998298041628

> <JCHEM_POLAR_SURFACE_AREA>
118.00000000000001

> <JCHEM_REFRACTIVITY>
199.19840000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -8.779  -9.885   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -8.779  -8.345   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -7.446  -7.575   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.446  -6.035   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.112  -5.265   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.112  -3.725   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.201  -2.637   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.741  -2.637   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -9.511  -3.970   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -9.511  -1.303   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0     -11.051  -1.303   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -11.956  -0.057   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -13.421  -0.533   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -13.421  -2.073   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -14.754  -2.843   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0     -16.088  -2.073   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0     -17.422  -2.843   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -16.088  -0.533   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -14.754   0.237   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -14.754   1.777   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -11.956  -2.549   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -11.480  -4.013   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.112  -1.548   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.112  -0.008   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.446   0.762   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.446   2.302   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.112   3.072   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.112   4.612   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.778   2.302   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.445   3.072   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.111   2.302   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.778   0.762   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.023  -2.637   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.483  -2.637   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.713  -3.970   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -2.713  -1.303   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.268  -2.549   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       3.864  -0.533   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       5.198   0.237   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.530  -4.383   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.778  -6.035   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.778  -7.575   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -6.112  -8.345   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -6.112  -9.885   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   51                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   49                                                  
CONECT    6    5    7   33                                                  
CONECT    7    6    8   23                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   21                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   13   20                                                  
CONECT   20   19                                                            
CONECT   21   14   11   22                                                  
CONECT   22   21                                                            
CONECT   23    7   24   33                                                  
CONECT   24   23   25   32                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   24                                                       
CONECT   33   23    6   34                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   47                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   45                                                  
CONECT   40   39   41   47                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   39   46                                                  
CONECT   46   45                                                            
CONECT   47   40   37   48                                                  
CONECT   48   47                                                            
CONECT   49    5   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50    3   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₅₈N₂O₈

Average Mass

718.9320 Da

Monoisotopic Mass

718.41932 Da

IUPAC Name

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

Traditional Name

1,3-bis[(4R,4aR,6R,7R,7aS)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl] (1R,2R,3S,4R)-2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O)[C@H]1[C@@H]([C@H]([C@@H]1C(=O)O[C@@H]1C[C@H]2[C@H](CN(C)C[C@@H]2C)[C@H]1C)C1=CC=C(O)C(OC)=C1)C(=O)O[C@@H]1C[C@H]2[C@H](CN(C)C[C@@H]2C)[C@H]1C

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/t21-,22-,23+,24+,27+,28+,29+,30+,33+,34+,37-,38+,39-,40+/m0/s1

InChI Key

VQKTZIKAARDZIA-LELRLTBISA-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

Classification

Not classified

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	4.36	ChemAxon
pKa (Strongest Acidic)	9.34	ChemAxon
pKa (Strongest Basic)	10.12	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	80.4 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

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,3-bis[(4r,4ar,6r,7r,7as)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl] (1r,2r,3s,4r)-2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate (NP0199416)

MOL for NP0199416 (1,3-bis[(4r,4ar,6r,7r,7as)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl] (1r,2r,3s,4r)-2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate)

3D MOL for NP0199416 (1,3-bis[(4r,4ar,6r,7r,7as)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl] (1r,2r,3s,4r)-2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate)

3D SDF for NP0199416 (1,3-bis[(4r,4ar,6r,7r,7as)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl] (1r,2r,3s,4r)-2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate)

3D-SDF for NP0199416 (1,3-bis[(4r,4ar,6r,7r,7as)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl] (1r,2r,3s,4r)-2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate)

PDB for NP0199416 (1,3-bis[(4r,4ar,6r,7r,7as)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl] (1r,2r,3s,4r)-2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate)

3D PDB for NP0199416 (1,3-bis[(4r,4ar,6r,7r,7as)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl] (1r,2r,3s,4r)-2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate)

SMILES for NP0199416 (1,3-bis[(4r,4ar,6r,7r,7as)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl] (1r,2r,3s,4r)-2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate)

INCHI for NP0199416 (1,3-bis[(4r,4ar,6r,7r,7as)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl] (1r,2r,3s,4r)-2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate)

Structure for NP0199416 (1,3-bis[(4r,4ar,6r,7r,7as)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl] (1r,2r,3s,4r)-2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate)

3D Structure for NP0199416 (1,3-bis[(4r,4ar,6r,7r,7as)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl] (1r,2r,3s,4r)-2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate)