NP-MRD: Showing NP-Card for 10-({4,7-dimethyl-1-oxo-hexahydro-3h-cyclopenta[c]pyran-3-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid (NP0185383)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-04 00:46:14 UTC

Updated at

2022-09-04 00:46:14 UTC

NP-MRD ID

NP0185383

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-({4,7-dimethyl-1-oxo-hexahydro-3h-cyclopenta[c]pyran-3-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

Description

10-({4,7-Dimethyl-1-oxo-octahydrocyclopenta[c]pyran-3-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 10-({4,7-Dimethyl-1-oxo-octahydrocyclopenta[c]pyran-3-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161501482D          

 45 51  0  0  0  0            999 V2000
   -2.4685   -8.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136   -7.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6985   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136   -6.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494   -1.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534   -4.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661   -5.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 18 34  1  0  0  0  0
 23 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 15 39  1  0  0  0  0
 10 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
  8 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
  2 45  1  0  0  0  0
  5 45  1  0  0  0  0
M  END

     RDKit          3D

107113  0  0  0  0  0  0  0  0999 V2000
  -10.3672   -0.2050   -0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1217    0.6848   -0.5273 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9723    1.3782    0.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6765    0.8788    1.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4803   -0.4469    0.7143 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0572   -0.9255    0.7868 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0006   -2.2887    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0959    0.0247    0.1391 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0764   -0.6487   -0.5494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8880   -0.3165    0.0402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2649   -1.5595    0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0596   -1.1483    1.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324   -0.5212    0.5026 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5405   -1.6710   -0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5717    0.5500   -0.3623 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5720    1.7925    0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8881    2.2739    0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7943    1.2742    0.9939 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2435    1.9331    2.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1176   -0.0064    1.3982 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0348   -1.0637    1.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4230   -0.9748    1.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.0221    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3345    0.0069    0.2114 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9395   -1.3573    0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3265   -1.4962   -0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5281   -3.0043   -0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3860   -1.0612    0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871   -0.8596   -1.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807   -0.6661   -2.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4880    0.4915   -1.1858 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6213    1.4945   -1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2326    1.8103   -0.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9834    2.0825   -2.3876 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3278    1.0080   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9860    0.9644   -1.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0540    1.1206    0.2287 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8684    2.3950    0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9076    0.2968   -0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5274    1.6518   -1.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8849   -0.4946   -2.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6945    0.9323   -0.7578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8345    0.5429   -1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0096    0.7909   -2.6799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8874   -0.1856   -0.7041 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.4031   -0.8377    0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2974   -0.8872   -1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2662    0.4350   -0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1731    1.3646   -1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8226    1.1218    1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9241    2.4659    0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7942    0.7066    2.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8391    1.5692    1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1360   -1.1925    1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8079   -1.1089    1.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9478   -2.8109    0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1752   -2.9030    0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9579   -2.1628   -0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6765    0.6526    0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0099    0.3935    0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1253   -2.3612   -0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9986   -1.9407    1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5753   -2.0180    1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3529   -0.4527    2.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0228   -2.6109   -0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364   -1.8103   -0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3718   -1.4655   -1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1230    0.6648   -1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1642    2.6196    0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7960    1.5828    1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8622    3.2699    0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9860    2.5047   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7452    1.4024    3.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9055    2.9642    2.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3010    1.8331    2.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5432    0.2868    2.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190   -1.0597    3.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6885   -2.0999    1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1529   -1.7601    1.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8497    0.6626    0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2694   -2.1161    0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1108   -1.4728    1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6358   -3.3974   -0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4211   -3.1752   -1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6036   -3.5378    0.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5932   -1.9180    1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9296   -0.2803    1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3190   -0.7380    0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0798   -1.5285   -2.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0603    0.0838   -1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5090   -1.5868   -1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1899   -0.3374   -3.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9883    2.2355   -2.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5579    2.0600   -2.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2021    0.5053   -2.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3925    1.7249   -1.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5059   -0.0025   -1.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7024    2.2674    1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1892    2.8855   -0.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2322    3.2031    0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0605    2.1095   -0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146    2.2946   -1.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342    1.4286   -2.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526   -0.1803   -2.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9421   -1.5870   -2.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8193   -0.2635   -2.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1522   -1.1503   -1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5 45  1  0
 45 43  1  0
 43 44  2  0
 43 42  1  0
 42  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  6
 31 32  1  1
 32 34  1  0
 32 33  2  0
 15 39  1  0
 39 40  1  0
 39 41  1  0
  8  6  1  0
  6  7  1  0
 45  2  1  0
 39 10  1  0
  6  5  1  0
 20 13  1  0
 37 23  1  0
 37 18  1  0
 31 24  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  6
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  1
 45107  1  6
  8 59  1  1
 10 60  1  1
 11 61  1  0
 11 62  1  0
 12 63  1  0
 12 64  1  0
 14 65  1  0
 14 66  1  0
 14 67  1  0
 15 68  1  6
 16 69  1  0
 16 70  1  0
 17 71  1  0
 17 72  1  0
 19 73  1  0
 19 74  1  0
 19 75  1  0
 20 76  1  1
 21 77  1  0
 21 78  1  0
 22 79  1  0
 24 80  1  1
 25 81  1  0
 25 82  1  0
 27 83  1  0
 27 84  1  0
 27 85  1  0
 28 86  1  0
 28 87  1  0
 28 88  1  0
 29 89  1  0
 29 90  1  0
 30 91  1  0
 30 92  1  0
 35 94  1  0
 35 95  1  0
 36 96  1  0
 36 97  1  0
 38 98  1  0
 38 99  1  0
 38100  1  0
 34 93  1  0
 40101  1  0
 40102  1  0
 40103  1  0
 41104  1  0
 41105  1  0
 41106  1  0
  6 55  1  1
  7 56  1  0
  7 57  1  0
  7 58  1  0
M  END


  Mrv1533004161501482D          

 45 51  0  0  0  0            999 V2000
   -2.4685   -8.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136   -7.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6985   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136   -6.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494   -1.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534   -4.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661   -5.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 18 34  1  0  0  0  0
 23 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 15 39  1  0  0  0  0
 10 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
  8 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
  2 45  1  0  0  0  0
  5 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0185383

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCC2C1C(=O)OC(OC1CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(O)=O)C1(C)C)C2C

> <INCHI_IDENTIFIER>
InChI=1S/C40H62O5/c1-23-10-11-25-24(2)33(45-32(41)31(23)25)44-30-15-16-37(7)28(36(30,5)6)14-17-39(9)29(37)13-12-26-27-22-35(3,4)18-20-40(27,34(42)43)21-19-38(26,39)8/h12,23-25,27-31,33H,10-11,13-22H2,1-9H3,(H,42,43)

> <INCHI_KEY>
GYCDWUMJRWZWNJ-UHFFFAOYSA-N

> <FORMULA>
C40H62O5

> <MOLECULAR_WEIGHT>
622.931

> <EXACT_MASS>
622.459725096

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
74.36322268892613

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-({4,7-dimethyl-1-oxo-octahydrocyclopenta[c]pyran-3-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
8.05

> <JCHEM_LOGP>
9.334922361333335

> <ALOGPS_LOGS>
-6.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744259192931557

> <JCHEM_PKA_STRONGEST_BASIC>
-4.347753984650572

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
177.05070000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.56e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-({4,7-dimethyl-1-oxo-hexahydro-3H-cyclopenta[c]pyran-3-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -4.608 -15.801   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.132 -14.336   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.037 -13.090   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.132 -11.844   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.527   2.987   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.517   1.273   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.199  -2.919   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.206  -9.294   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.483 -10.546   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.000 -13.860   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   45                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   45                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   42                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   39                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   20                                             
CONECT   14   13                                                            
CONECT   15   13   16   39                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   34                                             
CONECT   19   18                                                            
CONECT   20   18   13   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   34                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   24   32   36                                             
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   18   23   35                                             
CONECT   35   34                                                            
CONECT   36   31   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   15   10   40   41                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42    8   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43    2    5                                                  
MASTER        0    0    0    0    0    0    0    0   45    0  102    0
END

View in JSmol

Synonyms

Value	Source
10-({4,7-dimethyl-1-oxo-octahydrocyclopenta[c]pyran-3-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	Generator

Chemical Formula

C₄₀H₆₂O₅

Average Mass

622.9310 Da

Monoisotopic Mass

622.45973 Da

IUPAC Name

10-({4,7-dimethyl-1-oxo-octahydrocyclopenta[c]pyran-3-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

10-({4,7-dimethyl-1-oxo-hexahydro-3H-cyclopenta[c]pyran-3-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1CCC2C1C(=O)OC(OC1CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(O)=O)C1(C)C)C2C

InChI Identifier

InChI=1S/C40H62O5/c1-23-10-11-25-24(2)33(45-32(41)31(23)25)44-30-15-16-37(7)28(36(30,5)6)14-17-39(9)29(37)13-12-26-27-22-35(3,4)18-20-40(27,34(42)43)21-19-38(26,39)8/h12,23-25,27-31,33H,10-11,13-22H2,1-9H3,(H,42,43)

InChI Key

GYCDWUMJRWZWNJ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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
Iridoid-skeleton
Delta valerolactone
Delta_valerolactone
Oxane
Dicarboxylic acid or derivatives
Lactone
Carboxylic acid ester
Organoheterocyclic compound
Acetal
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Organic oxide
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
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	8.05	ALOGPS
logP	9.33	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	4.74	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	177.05 m³·mol⁻¹	ChemAxon
Polarizability	74.36 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73800159

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 10-({4,7-dimethyl-1-oxo-hexahydro-3h-cyclopenta[c]pyran-3-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid (NP0185383)

MOL for NP0185383 (10-({4,7-dimethyl-1-oxo-hexahydro-3h-cyclopenta[c]pyran-3-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D MOL for NP0185383 (10-({4,7-dimethyl-1-oxo-hexahydro-3h-cyclopenta[c]pyran-3-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D SDF for NP0185383 (10-({4,7-dimethyl-1-oxo-hexahydro-3h-cyclopenta[c]pyran-3-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D-SDF for NP0185383 (10-({4,7-dimethyl-1-oxo-hexahydro-3h-cyclopenta[c]pyran-3-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

PDB for NP0185383 (10-({4,7-dimethyl-1-oxo-hexahydro-3h-cyclopenta[c]pyran-3-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D PDB for NP0185383 (10-({4,7-dimethyl-1-oxo-hexahydro-3h-cyclopenta[c]pyran-3-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

SMILES for NP0185383 (10-({4,7-dimethyl-1-oxo-hexahydro-3h-cyclopenta[c]pyran-3-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

INCHI for NP0185383 (10-({4,7-dimethyl-1-oxo-hexahydro-3h-cyclopenta[c]pyran-3-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

Structure for NP0185383 (10-({4,7-dimethyl-1-oxo-hexahydro-3h-cyclopenta[c]pyran-3-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D Structure for NP0185383 (10-({4,7-dimethyl-1-oxo-hexahydro-3h-cyclopenta[c]pyran-3-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)