NP-MRD: Showing NP-Card for 1,3-bis[(4r,4as,6r,7s,7ar)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl] (1r,2r,3r,4s)-2-(4-hydroxy-3-methoxyphenyl)-4-(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate (NP0147222)

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Record Information

Version

2.0

Created at

2022-09-02 02:47:00 UTC

Updated at

2022-09-02 02:47:00 UTC

NP-MRD ID

NP0147222

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

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

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022204472D          

 50 56  0  0  1  0            999 V2000
   -3.4210   -3.8668    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
   -2.7065   -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
   -1.9921   -1.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921   -0.5668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5754    0.0165    0.0000 C   0  0  2  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   -0.6979    0.0000 O   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
   -4.6379    0.7310    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1229    0.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9075    0.3185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6219   -0.0940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6219   -0.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3364    0.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3364    1.1435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0509    1.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6219    1.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9075    1.1435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1229    1.3984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8679    2.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921    0.5999    0.0000 C   0  0  2  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
   -1.2776    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
   -1.4087    0.0165    0.0000 C   0  0  1  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  2  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  1  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  1  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  1  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  2  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
   -1.2776   -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
  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  6  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
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 20 19  1  1  0  0  0
 13 20  1  0  0  0  0
 20 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  6  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  2  0  0  0  0
 24 30  1  0  0  0  0
 23 31  1  0  0  0  0
  6 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 35 34  1  6  0  0  0
 35 36  1  0  0  0  0
 37 36  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 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
 44 43  1  1  0  0  0
 37 44  1  0  0  0  0
 44 45  1  0  0  0  0
 35 45  1  0  0  0  0
 45 46  1  6  0  0  0
  5 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
  3 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END

     RDKit          3D

106112  0  0  0  0  0  0  0  0999 V2000
    1.7244   -2.7196    4.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3331   -3.9206    3.4620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7765   -4.0155    2.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5713   -2.8971    1.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0153   -3.0162    0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2249   -1.9409   -0.7724 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3472   -0.5401   -0.3190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7023    0.0035   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0309    0.4640    0.9415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6608    0.0658   -1.1572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9115    0.6253   -0.8500 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0799   -0.3102   -1.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2483    0.6563   -1.1114 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2326    0.4662   -0.0034 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5985   -0.9965    0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5974    0.9640    1.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2186    2.3225    1.1882 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4920    2.6765    2.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5715    2.7951    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.0383   -1.2190 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2991    1.7773   -1.7682 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3641    1.2968   -3.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4827   -0.1257   -1.4698 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1444    0.6332   -2.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6729    1.8882   -2.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2401    2.6319   -3.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062    2.1820   -4.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841    2.9424   -5.5400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7810    0.9433   -4.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1966    0.1678   -3.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7914   -1.5391   -1.7508 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2240   -1.8173   -1.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8289   -2.7567   -2.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9839   -1.1343   -0.5221 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2898   -1.2941   -0.1437 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5855   -1.3147    1.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7396    0.1491    1.7277 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6619    0.3746    2.8722 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8109   -0.5593    2.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    1.8310    2.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7789    2.2438    1.7034 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7216    3.6712    1.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4960    1.4802    0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1278    0.8938    0.4763 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1030   -0.0960   -0.6675 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5134    0.4546   -1.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3331   -4.3076   -0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1273   -5.4174    0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4290   -5.3024    1.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6639   -6.3782    2.5937 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5502   -2.9065    4.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8652   -2.3054    4.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950   -1.9222    3.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8317   -1.9056    1.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1802   -2.1852   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2254   -0.3890    0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9699    0.9806    0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9468   -0.9166   -1.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1107   -0.9651   -0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7687    0.4081   -2.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1514    1.0068   -0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6495   -1.0408    0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9648   -1.5312    0.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3761    0.8826    2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7953    0.2642    1.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4176    2.4172    2.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5142    3.7672    2.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8467    2.1006    3.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4855    2.9667    0.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9363    3.8494   -0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2275    2.5958   -2.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6290    2.6288   -1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5672    0.5600   -3.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2227    2.1798   -3.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3253    0.8657   -3.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3720    0.5183   -1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6218    2.2500   -1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6582    3.6073   -2.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8707    2.8345   -5.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8243    0.5692   -5.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5401   -1.9718   -2.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7266   -2.1577   -0.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8892   -1.8753    1.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7338    0.5689    2.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0462    0.2480    3.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2834   -0.8988    2.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1290    2.4275    2.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7002    1.9955    3.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8813    3.9869    0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7399    4.1751    2.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6714    3.9464    0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5607    2.1937   -0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2801    0.7219    0.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3772    1.6809    0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1489   -0.4353   -0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2558    1.0954   -2.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5956    1.0512   -1.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3338   -0.4088   -2.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7752   -4.4760   -1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3965   -6.4270    0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4347   -7.3250    2.3318 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 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
  5  6  1  0
  6  7  1  0
  7 23  1  0
 23 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 44  1  0
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 40 38  1  0
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 23 24  1  0
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 27 28  1  0
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 29 30  2  0
  7  8  1  0
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 30 24  1  0
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 40 92  1  0
 40 93  1  0
 38 88  1  1
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 39 90  1  0
 39 91  1  0
 45100  1  6
 46101  1  0
 46102  1  0
 46103  1  0
 25 78  1  0
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 11 57  1  1
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 18 67  1  0
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 15 64  1  0
 21 73  1  6
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 22 75  1  0
 22 76  1  0
M  END


  Mrv1652309022204472D          

 50 56  0  0  1  0            999 V2000
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   -3.4210   -3.0418    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
   -2.7065   -1.8043    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
   -1.9921   -0.5668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5754    0.0165    0.0000 C   0  0  2  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   -0.6979    0.0000 O   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
   -4.6379    0.7310    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1229    0.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9075    0.3185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6219   -0.0940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6219   -0.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3364    0.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3364    1.1435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0509    1.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6219    1.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9075    1.1435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1229    1.3984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8679    2.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921    0.5999    0.0000 C   0  0  2  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
   -1.2776    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
   -1.4087    0.0165    0.0000 C   0  0  1  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  2  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  1  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  1  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  1  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  2  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
   -1.2776   -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
  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  6  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
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 20 19  1  1  0  0  0
 13 20  1  0  0  0  0
 20 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  6  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  2  0  0  0  0
 24 30  1  0  0  0  0
 23 31  1  0  0  0  0
  6 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 35 34  1  6  0  0  0
 35 36  1  0  0  0  0
 37 36  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 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
 44 43  1  1  0  0  0
 37 44  1  0  0  0  0
 44 45  1  0  0  0  0
 35 45  1  0  0  0  0
 45 46  1  6  0  0  0
  5 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
  3 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0147222

> <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=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/C41H56N2O7/c1-21-17-42(5)19-30-23(3)33(15-28(21)30)49-40(46)38-36(25-8-11-27(44)12-9-25)39(37(38)26-10-13-32(45)35(14-26)48-7)41(47)50-34-16-29-22(2)18-43(6)20-31(29)24(34)4/h8-14,21-24,28-31,33-34,36-39,44-45H,15-20H2,1-7H3/t21-,22-,23-,24-,28-,29-,30-,31-,33+,34+,36-,37-,38+,39+/m0/s1

> <INCHI_KEY>
JMQHOPANKAOTDB-CIYXZEJRSA-N

> <FORMULA>
C41H56N2O7

> <MOLECULAR_WEIGHT>
688.906

> <EXACT_MASS>
688.408752151

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
77.71832196093483

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.10

> <JCHEM_LOGP>
4.278175343983517

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
9.655116142378452

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.184947741958986

> <JCHEM_PKA_STRONGEST_BASIC>
10.47475061051415

> <JCHEM_POLAR_SURFACE_AREA>
108.77

> <JCHEM_REFRACTIVITY>
192.73520000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.74e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.386  -7.218   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.386  -5.678   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.052  -4.908   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.052  -3.368   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.719  -2.598   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.719  -1.058   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.807   0.031   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.347   0.031   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -7.117  -1.303   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -7.117   1.365   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -8.657   1.365   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.563   0.119   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -11.027   0.595   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.361  -0.175   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.361  -1.715   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -13.695   0.595   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0     -13.695   2.135   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0     -15.028   2.905   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.361   2.905   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -11.027   2.135   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.563   2.610   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.087   4.075   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.719   1.120   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.719   2.660   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.052   3.430   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.052   4.970   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.719   5.740   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.719   7.280   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.385   4.970   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.385   3.430   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.630   0.031   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.090   0.031   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.320   1.365   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -0.320  -1.303   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.924   1.777   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       6.258  -2.073   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       7.591  -2.843   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.385  -3.368   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.385  -4.908   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.719  -5.678   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -3.719  -7.218   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   49                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   47                                                  
CONECT    6    5    7   31                                                  
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   20                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   13   21                                                  
CONECT   21   20   11   22                                                  
CONECT   22   21                                                            
CONECT   23    7   24   31                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   24                                                       
CONECT   31   23    6   32                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   45                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   44                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   37   45                                                  
CONECT   45   44   35   46                                                  
CONECT   46   45                                                            
CONECT   47    5   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48    3   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₅₆N₂O₇

Average Mass

688.9060 Da

Monoisotopic Mass

688.40875 Da

IUPAC Name

Not Available

Traditional Name

Not Available

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=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/C41H56N2O7/c1-21-17-42(5)19-30-23(3)33(15-28(21)30)49-40(46)38-36(25-8-11-27(44)12-9-25)39(37(38)26-10-13-32(45)35(14-26)48-7)41(47)50-34-16-29-22(2)18-43(6)20-31(29)24(34)4/h8-14,21-24,28-31,33-34,36-39,44-45H,15-20H2,1-7H3/t21-,22-,23-,24-,28-,29-,30-,31-,33+,34+,36-,37-,38+,39+/m0/s1

InChI Key

JMQHOPANKAOTDB-CIYXZEJRSA-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	5.1	ALOGPS
logS	-4.9	ALOGPS

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,3-bis[(4r,4as,6r,7s,7ar)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl] (1r,2r,3r,4s)-2-(4-hydroxy-3-methoxyphenyl)-4-(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate (NP0147222)

MOL for NP0147222 (1,3-bis[(4r,4as,6r,7s,7ar)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl] (1r,2r,3r,4s)-2-(4-hydroxy-3-methoxyphenyl)-4-(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate)

3D MOL for NP0147222 (1,3-bis[(4r,4as,6r,7s,7ar)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl] (1r,2r,3r,4s)-2-(4-hydroxy-3-methoxyphenyl)-4-(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate)

3D SDF for NP0147222 (1,3-bis[(4r,4as,6r,7s,7ar)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl] (1r,2r,3r,4s)-2-(4-hydroxy-3-methoxyphenyl)-4-(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate)

3D-SDF for NP0147222 (1,3-bis[(4r,4as,6r,7s,7ar)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl] (1r,2r,3r,4s)-2-(4-hydroxy-3-methoxyphenyl)-4-(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate)

PDB for NP0147222 (1,3-bis[(4r,4as,6r,7s,7ar)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl] (1r,2r,3r,4s)-2-(4-hydroxy-3-methoxyphenyl)-4-(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate)

3D PDB for NP0147222 (1,3-bis[(4r,4as,6r,7s,7ar)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl] (1r,2r,3r,4s)-2-(4-hydroxy-3-methoxyphenyl)-4-(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate)

SMILES for NP0147222 (1,3-bis[(4r,4as,6r,7s,7ar)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl] (1r,2r,3r,4s)-2-(4-hydroxy-3-methoxyphenyl)-4-(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate)

INCHI for NP0147222 (1,3-bis[(4r,4as,6r,7s,7ar)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl] (1r,2r,3r,4s)-2-(4-hydroxy-3-methoxyphenyl)-4-(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate)

Structure for NP0147222 (1,3-bis[(4r,4as,6r,7s,7ar)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl] (1r,2r,3r,4s)-2-(4-hydroxy-3-methoxyphenyl)-4-(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate)

3D Structure for NP0147222 (1,3-bis[(4r,4as,6r,7s,7ar)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl] (1r,2r,3r,4s)-2-(4-hydroxy-3-methoxyphenyl)-4-(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate)