NP-MRD: Showing NP-Card for 5-{[(3r,3ar,5ar,8r,9ar,9bs)-3-[(2r,6s)-6-[1-(5,5-dimethyl-4-oxofuran-2-yl)ethenyl]-2-hydroxy-5,6-dihydro-2h-pyran-3-yl]-3a,6,6,9a-tetramethyl-7-oxo-octahydro-1h-cyclopenta[a]naphthalen-8-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid (NP0265187)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-08 09:04:49 UTC

Updated at

2022-09-08 09:04:49 UTC

NP-MRD ID

NP0265187

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-{[(3r,3ar,5ar,8r,9ar,9bs)-3-[(2r,6s)-6-[1-(5,5-dimethyl-4-oxofuran-2-yl)ethenyl]-2-hydroxy-5,6-dihydro-2h-pyran-3-yl]-3a,6,6,9a-tetramethyl-7-oxo-octahydro-1h-cyclopenta[a]naphthalen-8-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid

Description

Sodagnitin C belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 5-{[(3r,3ar,5ar,8r,9ar,9bs)-3-[(2r,6s)-6-[1-(5,5-dimethyl-4-oxofuran-2-yl)ethenyl]-2-hydroxy-5,6-dihydro-2h-pyran-3-yl]-3a,6,6,9a-tetramethyl-7-oxo-octahydro-1h-cyclopenta[a]naphthalen-8-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid is found in Cortinarius arcuatorum. Based on a literature review very few articles have been published on Sodagnitin C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082211042D          

 46 50  0  0  1  0            999 V2000
    5.9734   -2.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1196   -2.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8959   -1.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1262   -1.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9508   -1.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4147   -0.3915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2301   -1.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9730   -1.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6647   -2.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5782   -2.3556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4896   -1.6384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7133   -1.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0833   -1.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2295   -0.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995   -0.0406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6601    0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    0.4640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7983   -0.2372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3038   -0.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -0.2887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3245   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930   -1.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4416   -0.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347    0.3610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799    1.1137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1547    1.8150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693    1.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4140    2.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2386    2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2643    3.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2128    1.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0632    2.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4978    3.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3224    3.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1078    3.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.4383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9291    1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0058   -0.2939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1521    0.5181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6358   -0.8265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  3 10  1  0  0  0  0
 11  2  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 29 41  1  0  0  0  0
 41 42  1  0  0  0  0
 18 42  1  0  0  0  0
 23 42  1  0  0  0  0
 42 43  1  1  0  0  0
 14 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 11 46  1  0  0  0  0
M  END

     RDKit          3D

 96100  0  0  0  0  0  0  0  0999 V2000
    7.3688    2.3977   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0739    1.1202   -0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0638    0.1412    0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8919   -1.1667    0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0859   -1.8499    0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1981   -3.0477    0.8956 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1237   -0.7733    0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9785   -0.7931   -0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9402   -0.9817    1.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3069    0.3782    0.7087 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7841    0.7084   -0.8967 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9142    1.8676   -1.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5612    1.3538   -1.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0286    0.4418   -0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7196   -0.1665   -0.9556 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0313    0.0801   -2.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2632    0.8499   -1.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5655    0.0450   -0.6460 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6907    0.1339    0.1405 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0720    1.4303    0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521   -0.9065    1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6060   -0.5533    2.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8007   -0.7566    1.1869 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0889   -0.9799    1.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8983   -2.1884    2.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5481    0.1561    2.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0883   -1.3881    0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7458   -2.3990    0.8684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2716   -0.4038   -0.2607 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3002   -0.7843   -1.1130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4896   -0.0697   -1.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5776    0.9246   -0.3924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6137   -0.4375   -2.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7891    0.4722   -1.7831 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9520    0.1170   -2.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4893    1.8066   -2.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3315    0.3476   -0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8091   -1.0064   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9779   -1.8914    0.2377 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1451   -1.3517   -0.1022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9488   -0.2598   -0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656    0.2226    0.0224 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1982    1.6223    0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325    0.0873    0.3753 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2396    1.1253    1.2150 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1508   -0.3016   -0.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7122    3.2026   -0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3117    2.7234    0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0367   -1.6853   -0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0273   -1.0342   -0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6526   -1.6483   -1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9850    0.1542   -1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2716   -1.4191    2.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4090   -0.0374    2.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7121   -1.7511    1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0780    0.2497   -1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2837    2.4203   -2.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    2.6209   -0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0188    1.6640   -2.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8837   -1.2905   -0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6128   -0.9047   -2.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5634    0.5060   -3.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0131    1.8863   -1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0062    0.7160   -2.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5767   -1.0322   -1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882    1.2134    1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535    1.9857    0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2517    2.1020    1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5494   -1.9314    0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4872   -0.7729    1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5153    0.4486    2.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6680   -1.2830    2.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5912   -1.7471    0.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2194   -2.9240    2.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8556   -2.7229    2.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4330   -1.8860    3.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6767    0.5239    3.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2457   -0.2959    3.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1229    0.9176    2.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6119    0.5165    0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3257   -0.3465   -3.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9586   -1.4780   -1.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5559    1.0207   -2.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5124   -0.1229   -3.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5020   -0.7658   -2.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3510    2.2463   -1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2538    1.0115   -0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6927    0.7623    0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8705   -0.6520   -0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9529    0.4067   -1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6427   -1.2626   -1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6197    2.2758   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0879    1.9103    1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2523    1.9410    0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5866   -0.8040    0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9808    0.9996    2.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
 35 34  1  0
 34 36  1  6
 34 37  1  0
 37 38  1  0
 38 40  1  0
 38 39  2  0
 34 33  1  0
 33 31  1  0
 31 32  2  0
 31 30  1  0
 30 29  1  0
 29 41  1  0
 41 42  1  0
 42 43  1  1
 42 18  1  0
 18 17  1  0
 17 16  1  0
 16 15  1  0
 15 14  1  0
 14 13  2  0
 13 12  1  0
 12 11  1  0
 11 46  1  0
 46 44  1  0
 44 45  1  0
 11  2  1  0
  2  1  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 15 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  2  0
 27 29  1  0
 23 42  1  0
 19 18  1  0
 44 14  1  0
 10  3  1  0
 35 83  1  0
 35 84  1  0
 35 85  1  0
 36 86  1  0
 37 87  1  0
 37 88  1  0
 40 89  1  0
 33 81  1  0
 33 82  1  0
 29 80  1  1
 41 90  1  0
 41 91  1  0
 43 92  1  0
 43 93  1  0
 43 94  1  0
 18 65  1  6
 17 63  1  0
 17 64  1  0
 16 61  1  0
 16 62  1  0
 15 60  1  6
 13 59  1  0
 12 57  1  0
 12 58  1  0
 11 56  1  6
 44 95  1  1
 45 96  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  8 50  1  0
  8 51  1  0
  8 52  1  0
  9 53  1  0
  9 54  1  0
  9 55  1  0
 20 66  1  0
 20 67  1  0
 20 68  1  0
 21 69  1  0
 21 70  1  0
 22 71  1  0
 22 72  1  0
 23 73  1  6
 25 74  1  0
 25 75  1  0
 25 76  1  0
 26 77  1  0
 26 78  1  0
 26 79  1  0
M  END


  Mrv1652309082211042D          

 46 50  0  0  1  0            999 V2000
    5.9734   -2.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1196   -2.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8959   -1.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1262   -1.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9508   -1.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4147   -0.3915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2301   -1.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9730   -1.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6647   -2.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5782   -2.3556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4896   -1.6384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7133   -1.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0833   -1.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2295   -0.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995   -0.0406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6601    0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    0.4640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7983   -0.2372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3038   -0.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -0.2887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3245   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930   -1.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4416   -0.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347    0.3610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799    1.1137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1547    1.8150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693    1.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4140    2.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2386    2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2643    3.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2128    1.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0632    2.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4978    3.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3224    3.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1078    3.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.4383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9291    1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0058   -0.2939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1521    0.5181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6358   -0.8265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  3 10  1  0  0  0  0
 11  2  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 29 41  1  0  0  0  0
 41 42  1  0  0  0  0
 18 42  1  0  0  0  0
 23 42  1  0  0  0  0
 42 43  1  1  0  0  0
 14 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 11 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0265187

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)(CC(O)=O)CC(=O)O[C@@H]1C[C@]2(C)[C@H]3CC[C@@H](C4=CC[C@H](O[C@H]4O)C(=C)C4=CC(=O)C(C)(C)O4)[C@]3(C)CC[C@H]2C(C)(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H50O10/c1-19(23-15-27(37)33(4,5)46-23)22-11-9-20(31(42)45-22)21-10-12-26-35(21,7)14-13-25-32(2,3)30(41)24(16-36(25,26)8)44-29(40)18-34(6,43)17-28(38)39/h9,15,21-22,24-26,31,42-43H,1,10-14,16-18H2,2-8H3,(H,38,39)/t21-,22-,24+,25-,26-,31+,34?,35-,36-/m0/s1

> <INCHI_KEY>
DVUPORDGVNJPLI-MIBVFTOXSA-N

> <FORMULA>
C36H50O10

> <MOLECULAR_WEIGHT>
642.786

> <EXACT_MASS>
642.34039781

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
70.33580514699686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[(3R,3aR,5aR,8R,9aR,9bS)-3-[(2R,6S)-6-[1-(5,5-dimethyl-4-oxo-4,5-dihydrofuran-2-yl)ethenyl]-2-hydroxy-5,6-dihydro-2H-pyran-3-yl]-3a,6,6,9a-tetramethyl-7-oxo-dodecahydro-1H-cyclopenta[a]naphthalen-8-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid

> <JCHEM_LOGP>
4.444540570333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.830184708533306

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6782407457111503

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0084065809655893

> <JCHEM_POLAR_SURFACE_AREA>
156.66000000000003

> <JCHEM_REFRACTIVITY>
169.69550000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-{[(3R,3aR,5aR,8R,9aR,9bS)-3-[(2R,6S)-6-[1-(5,5-dimethyl-4-oxofuran-2-yl)ethenyl]-2-hydroxy-5,6-dihydro-2H-pyran-3-yl]-3a,6,6,9a-tetramethyl-7-oxo-octahydro-1H-cyclopenta[a]naphthalen-8-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      11.150  -5.568   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.423  -4.053   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.872  -3.531   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.302  -2.052   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.842  -2.004   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      15.707  -0.731   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      15.363  -3.453   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.750  -2.783   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.174  -4.762   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      14.146  -4.397   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      10.247  -3.058   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.798  -3.580   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.622  -2.586   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.895  -1.070   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.719  -0.076   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.832   1.460   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.406   2.042   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.412   0.866   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.223  -0.443   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.167  -1.660   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.495  -1.800   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.956  -1.848   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.145  -0.539   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.606  -0.587   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.920  -2.095   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.824  -1.159   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.206   0.722   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.745   0.674   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.522   2.079   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.289   3.388   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.828   3.340   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.556   1.983   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.639   4.649   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.179   4.601   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.227   6.140   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.131   3.062   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -5.718   4.553   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.529   5.862   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -8.068   5.814   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -5.801   7.219   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.062   2.127   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.873   0.818   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.601   2.175   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.344  -0.549   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       9.617   0.967   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      10.520  -1.543   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7    3                                                       
CONECT   11    2   12   46                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   44                                                  
CONECT   15   14   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   42                                                  
CONECT   19   18   15   20   21                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   42                                                  
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   41                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   29   42                                                       
CONECT   42   41   18   23   43                                             
CONECT   43   42                                                            
CONECT   44   14   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   11                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₀O₁₀

Average Mass

642.7860 Da

Monoisotopic Mass

642.34040 Da

IUPAC Name

5-{[(3R,3aR,5aR,8R,9aR,9bS)-3-[(2R,6S)-6-[1-(5,5-dimethyl-4-oxo-4,5-dihydrofuran-2-yl)ethenyl]-2-hydroxy-5,6-dihydro-2H-pyran-3-yl]-3a,6,6,9a-tetramethyl-7-oxo-dodecahydro-1H-cyclopenta[a]naphthalen-8-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid

Traditional Name

5-{[(3R,3aR,5aR,8R,9aR,9bS)-3-[(2R,6S)-6-[1-(5,5-dimethyl-4-oxofuran-2-yl)ethenyl]-2-hydroxy-5,6-dihydro-2H-pyran-3-yl]-3a,6,6,9a-tetramethyl-7-oxo-octahydro-1H-cyclopenta[a]naphthalen-8-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid

CAS Registry Number

Not Available

SMILES

CC(O)(CC(O)=O)CC(=O)O[C@@H]1C[C@]2(C)[C@H]3CC[C@@H](C4=CC[C@H](O[C@H]4O)C(=C)C4=CC(=O)C(C)(C)O4)[C@]3(C)CC[C@H]2C(C)(C)C1=O

InChI Identifier

InChI=1S/C36H50O10/c1-19(23-15-27(37)33(4,5)46-23)22-11-9-20(31(42)45-22)21-10-12-26-35(21,7)14-13-25-32(2,3)30(41)24(16-36(25,26)8)44-29(40)18-34(6,43)17-28(38)39/h9,15,21-22,24-26,31,42-43H,1,10-14,16-18H2,2-8H3,(H,38,39)/t21-,22-,24+,25-,26-,31+,34?,35-,36-/m0/s1

InChI Key

DVUPORDGVNJPLI-MIBVFTOXSA-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
Calonarius arcuatorum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Branched fatty acid
Fatty acid ester
Heterocyclic fatty acid
Hydroxy fatty acid
Short-chain hydroxy acid
Methyl-branched fatty acid
Alpha-acyloxy ketone
Dicarboxylic acid or derivatives
3-furanone
Pyran
Fatty acyl
Vinylogous ester
Tertiary alcohol
Dihydrofuran
Cyclic ketone
Ketone
Carboxylic acid ester
Hemiacetal
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Carboxylic acid
Organooxygen compound
Carbonyl group
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	4.44	ChemAxon
pKa (Strongest Acidic)	3.68	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	156.66 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	169.7 m³·mol⁻¹	ChemAxon
Polarizability	70.34 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

354945

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

400503

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-{[(3r,3ar,5ar,8r,9ar,9bs)-3-[(2r,6s)-6-[1-(5,5-dimethyl-4-oxofuran-2-yl)ethenyl]-2-hydroxy-5,6-dihydro-2h-pyran-3-yl]-3a,6,6,9a-tetramethyl-7-oxo-octahydro-1h-cyclopenta[a]naphthalen-8-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid (NP0265187)

MOL for NP0265187 (5-{[(3r,3ar,5ar,8r,9ar,9bs)-3-[(2r,6s)-6-[1-(5,5-dimethyl-4-oxofuran-2-yl)ethenyl]-2-hydroxy-5,6-dihydro-2h-pyran-3-yl]-3a,6,6,9a-tetramethyl-7-oxo-octahydro-1h-cyclopenta[a]naphthalen-8-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid)

3D MOL for NP0265187 (5-{[(3r,3ar,5ar,8r,9ar,9bs)-3-[(2r,6s)-6-[1-(5,5-dimethyl-4-oxofuran-2-yl)ethenyl]-2-hydroxy-5,6-dihydro-2h-pyran-3-yl]-3a,6,6,9a-tetramethyl-7-oxo-octahydro-1h-cyclopenta[a]naphthalen-8-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid)

3D SDF for NP0265187 (5-{[(3r,3ar,5ar,8r,9ar,9bs)-3-[(2r,6s)-6-[1-(5,5-dimethyl-4-oxofuran-2-yl)ethenyl]-2-hydroxy-5,6-dihydro-2h-pyran-3-yl]-3a,6,6,9a-tetramethyl-7-oxo-octahydro-1h-cyclopenta[a]naphthalen-8-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid)

3D-SDF for NP0265187 (5-{[(3r,3ar,5ar,8r,9ar,9bs)-3-[(2r,6s)-6-[1-(5,5-dimethyl-4-oxofuran-2-yl)ethenyl]-2-hydroxy-5,6-dihydro-2h-pyran-3-yl]-3a,6,6,9a-tetramethyl-7-oxo-octahydro-1h-cyclopenta[a]naphthalen-8-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid)

PDB for NP0265187 (5-{[(3r,3ar,5ar,8r,9ar,9bs)-3-[(2r,6s)-6-[1-(5,5-dimethyl-4-oxofuran-2-yl)ethenyl]-2-hydroxy-5,6-dihydro-2h-pyran-3-yl]-3a,6,6,9a-tetramethyl-7-oxo-octahydro-1h-cyclopenta[a]naphthalen-8-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid)

3D PDB for NP0265187 (5-{[(3r,3ar,5ar,8r,9ar,9bs)-3-[(2r,6s)-6-[1-(5,5-dimethyl-4-oxofuran-2-yl)ethenyl]-2-hydroxy-5,6-dihydro-2h-pyran-3-yl]-3a,6,6,9a-tetramethyl-7-oxo-octahydro-1h-cyclopenta[a]naphthalen-8-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid)

SMILES for NP0265187 (5-{[(3r,3ar,5ar,8r,9ar,9bs)-3-[(2r,6s)-6-[1-(5,5-dimethyl-4-oxofuran-2-yl)ethenyl]-2-hydroxy-5,6-dihydro-2h-pyran-3-yl]-3a,6,6,9a-tetramethyl-7-oxo-octahydro-1h-cyclopenta[a]naphthalen-8-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid)

INCHI for NP0265187 (5-{[(3r,3ar,5ar,8r,9ar,9bs)-3-[(2r,6s)-6-[1-(5,5-dimethyl-4-oxofuran-2-yl)ethenyl]-2-hydroxy-5,6-dihydro-2h-pyran-3-yl]-3a,6,6,9a-tetramethyl-7-oxo-octahydro-1h-cyclopenta[a]naphthalen-8-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid)

Structure for NP0265187 (5-{[(3r,3ar,5ar,8r,9ar,9bs)-3-[(2r,6s)-6-[1-(5,5-dimethyl-4-oxofuran-2-yl)ethenyl]-2-hydroxy-5,6-dihydro-2h-pyran-3-yl]-3a,6,6,9a-tetramethyl-7-oxo-octahydro-1h-cyclopenta[a]naphthalen-8-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid)

3D Structure for NP0265187 (5-{[(3r,3ar,5ar,8r,9ar,9bs)-3-[(2r,6s)-6-[1-(5,5-dimethyl-4-oxofuran-2-yl)ethenyl]-2-hydroxy-5,6-dihydro-2h-pyran-3-yl]-3a,6,6,9a-tetramethyl-7-oxo-octahydro-1h-cyclopenta[a]naphthalen-8-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid)