NP-MRD: Showing NP-Card for (1s,2s,3s,3as,4r,9r,10r,13s,13as)-3a,4,9,10,11-pentakis(acetyloxy)-3,13-dihydroxy-2,5,8,8,12-pentamethyl-1h,2h,3h,4h,7h,9h,10h,13h,13ah-cyclopenta[12]annulen-1-yl benzoate (NP0146771)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-09-02 02:14:14 UTC

Updated at

2022-09-02 02:14:14 UTC

NP-MRD ID

NP0146771

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,3s,3as,4r,9r,10r,13s,13as)-3a,4,9,10,11-pentakis(acetyloxy)-3,13-dihydroxy-2,5,8,8,12-pentamethyl-1h,2h,3h,4h,7h,9h,10h,13h,13ah-cyclopenta[12]annulen-1-yl benzoate

Description

CHEMBL398939 belongs to the class of organic compounds known as jatrophane and cyclojatrophane diterpenoids. These are diterpenoids with a structure based on the jatrophane or the 9,13-jatrophane skeleton. Jatrophane can be derived from casbane by 6,10-cyclization and opening of the cyclopropane. Cyclojatrophane diterpenoids are based on the 9,13-cyclization of the jatrophane skeleton yields the 9,13-cyclojatrophane skeleton. (1s,2s,3s,3as,4r,9r,10r,13s,13as)-3a,4,9,10,11-pentakis(acetyloxy)-3,13-dihydroxy-2,5,8,8,12-pentamethyl-1h,2h,3h,4h,7h,9h,10h,13h,13ah-cyclopenta[12]annulen-1-yl benzoate is found in Euphorbia tithymaloides. Based on a literature review very few articles have been published on CHEMBL398939.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022204142D          

 51 53  0  0  1  0            999 V2000
    0.5725   -2.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5225   -3.3678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9718   -2.0113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8049   -1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0218   -0.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4055   -1.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8549   -0.1360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7636    0.2202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0717    0.1234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6451   -0.2850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7360   -1.1050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4916   -1.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1563   -0.9475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5825   -2.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9179   -2.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0088   -3.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7644   -3.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4290   -3.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3381   -2.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2550    0.2705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0630    0.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9152    1.0223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3877    1.6416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0952    0.9313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3456    1.7174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1516    1.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7072    1.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021    2.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5210    1.4799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3541    2.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9704    2.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035    3.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7535    2.5769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042    1.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4711    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9204    1.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7036    1.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037   -0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2543    0.1531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0374   -0.1063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6536    0.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4867    1.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4368    0.1828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212   -0.6549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2043   -0.9143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3712   -1.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544   -1.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7550   -2.2707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 10 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 42 47  1  0  0  0  0
  5 47  1  0  0  0  0
 47 48  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
M  END

     RDKit          3D

 99101  0  0  0  0  0  0  0  0999 V2000
   -3.6410    5.0421    0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9735    3.7210    0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0055    3.3407    1.9937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3932    3.0409   -0.2232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7444    1.7891   -0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4868    1.7604    0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1410    3.1432    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3593    0.5607    0.4451 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1810   -0.2016    1.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8639    0.0636   -0.8105 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0476    0.8940   -1.2621 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0670    1.0681   -0.3179 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908    2.3453   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0959    3.3073   -0.7492 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6302    2.6360    0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1616    1.6437    1.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1637    1.9096    2.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6453    3.1827    2.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1234    4.1935    1.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1226    3.9074    1.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4829    0.1539   -2.5093 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9138   -0.2025   -2.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360   -1.0658   -2.6240 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4216   -0.5743   -3.2463 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3162   -1.2904   -1.1090 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6435   -1.5940   -0.7073 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2217   -1.6221    0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6721   -2.0181    0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895   -1.3345    1.5058 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4669   -2.4636   -0.7742 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1777   -3.6207   -0.4064 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264   -4.1982    0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786   -5.4107    1.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5441   -3.5991    1.6551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7325   -2.7918   -1.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6049   -3.2353   -2.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9821   -2.7863   -1.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5044   -2.4321    0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6604   -1.5360    0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7445   -1.6715   -0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3708   -1.9715    1.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3699   -0.0528    0.6343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0304    0.1015    1.9804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8537    0.5688    2.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4546    0.7143    4.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0261    0.8943    2.6765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5355    0.6152   -0.3930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5171    1.0081   -1.4227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4859    0.5165   -2.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4862    0.9214   -3.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5996   -0.2948   -2.9854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2609    5.4348   -0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3770    5.7893    1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7303    4.9035    0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4046    3.5903   -0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0550    2.9850    1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5365    3.8090    1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    0.9919    0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2529    0.3242    2.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1284    0.4136   -1.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7257    1.9218   -1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8317    0.6383    1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5970    1.1310    3.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4256    3.3877    3.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4765    5.2154    2.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7425    4.7428    0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3218    0.7850   -3.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4830    0.2197   -3.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4150    0.2231   -1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0608   -1.2856   -2.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1333   -1.7999   -3.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6384    0.0868   -3.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868   -1.7297    1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7617   -3.1378    0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1966   -1.6247   -0.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430   -2.1874    0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5410   -5.2205    2.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242   -5.6332    0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3229   -6.2972    1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1053   -4.2583   -3.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2578   -2.5866   -3.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3863   -3.2544   -3.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7519   -3.1079   -1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8005   -2.1917    1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8917   -3.4704    0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5664   -2.3471   -0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2471   -0.6599   -0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3670   -1.9613   -1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4399   -3.0948    1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3901   -1.6181    1.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7215   -1.8151    2.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4481    0.3607    0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2884    0.3461    5.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3957    1.8212    4.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4982    0.2051    4.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9424   -0.1496   -0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4502    1.0428   -3.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2428    1.8850   -4.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6477    0.1009   -4.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0
 21 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 11 10  1  0
 10  8  1  0
  8  9  1  0
  8  6  1  0
  6  7  1  0
  6  5  2  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  5 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 47 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  2  0
 42 39  1  0
 39 40  1  0
 39 41  1  0
 39 38  1  0
 38 37  1  0
 37 35  2  0
 35 36  1  0
 35 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 30 25  1  0
 25 26  1  1
 26 27  1  0
 27 28  1  0
 27 29  2  0
 25 23  1  0
 23 24  1  0
 23 21  1  0
 20 15  1  0
 25 10  1  0
 22 68  1  0
 22 69  1  0
 22 70  1  0
 21 67  1  6
 11 61  1  6
 16 62  1  0
 17 63  1  0
 18 64  1  0
 19 65  1  0
 20 66  1  0
 10 60  1  6
  8 58  1  1
  9 59  1  0
  7 55  1  0
  7 56  1  0
  7 57  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
 47 96  1  6
 50 97  1  0
 50 98  1  0
 50 99  1  0
 42 92  1  1
 45 93  1  0
 45 94  1  0
 45 95  1  0
 40 86  1  0
 40 87  1  0
 40 88  1  0
 41 89  1  0
 41 90  1  0
 41 91  1  0
 38 84  1  0
 38 85  1  0
 37 83  1  0
 36 80  1  0
 36 81  1  0
 36 82  1  0
 30 76  1  1
 33 77  1  0
 33 78  1  0
 33 79  1  0
 28 73  1  0
 28 74  1  0
 28 75  1  0
 23 71  1  6
 24 72  1  0
M  END


  Mrv1652309022204142D          

 51 53  0  0  1  0            999 V2000
    0.5725   -2.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5225   -3.3678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9718   -2.0113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8049   -1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0218   -0.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4055   -1.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8549   -0.1360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7636    0.2202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0717    0.1234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6451   -0.2850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7360   -1.1050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4916   -1.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1563   -0.9475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5825   -2.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9179   -2.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0088   -3.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7644   -3.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4290   -3.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3381   -2.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2550    0.2705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0630    0.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9152    1.0223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3877    1.6416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0952    0.9313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3456    1.7174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1516    1.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7072    1.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021    2.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5210    1.4799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3541    2.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9704    2.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035    3.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7535    2.5769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042    1.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4711    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9204    1.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7036    1.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037   -0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2543    0.1531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0374   -0.1063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6536    0.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4867    1.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4368    0.1828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212   -0.6549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2043   -0.9143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3712   -1.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544   -1.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7550   -2.2707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 10 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 42 47  1  0  0  0  0
  5 47  1  0  0  0  0
 47 48  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0146771

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1[C@H](OC(=O)C2=CC=CC=C2)[C@@H]2[C@H](O)\C(C)=C(OC(C)=O)/[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)C\C=C(C)\[C@@H](OC(C)=O)[C@@]2(OC(C)=O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H48O14/c1-18-16-17-36(9,10)34(49-24(7)41)31(47-22(5)39)30(46-21(4)38)19(2)28(43)27-29(50-35(45)26-14-12-11-13-15-26)20(3)32(44)37(27,51-25(8)42)33(18)48-23(6)40/h11-16,20,27-29,31-34,43-44H,17H2,1-10H3/b18-16+,30-19+/t20-,27+,28-,29+,31+,32+,33-,34+,37+/m1/s1

> <INCHI_KEY>
WOCBVRWGOSYWRB-VZDCZICLSA-N

> <FORMULA>
C37H48O14

> <MOLECULAR_WEIGHT>
716.777

> <EXACT_MASS>
716.304406226

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
72.52886099062138

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3S,3aS,4R,9R,10R,13S,13aS)-3a,4,9,10,11-pentakis(acetyloxy)-3,13-dihydroxy-2,5,8,8,12-pentamethyl-1H,2H,3H,3aH,4H,7H,8H,9H,10H,13H,13aH-cyclopenta[12]annulen-1-yl benzoate

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
2.4501066426666642

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.181236987434868

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.450800429561784

> <JCHEM_PKA_STRONGEST_BASIC>
-3.215178310191031

> <JCHEM_POLAR_SURFACE_AREA>
198.25999999999996

> <JCHEM_REFRACTIVITY>
178.39600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3S,3aS,4R,9R,10R,13S,13aS)-3a,4,9,10,11-pentakis(acetyloxy)-3,13-dihydroxy-2,5,8,8,12-pentamethyl-1H,2H,3H,4H,7H,9H,10H,13H,13aH-cyclopenta[12]annulen-1-yl benzoate

> <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       1.069  -4.294   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.530  -4.778   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.842  -6.287   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.681  -3.754   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.369  -2.246   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.907  -1.762   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.757  -2.786   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.596  -0.254   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.292   0.411   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.134   0.230   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.204  -0.532   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.374  -2.063   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.784  -2.681   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.025  -1.769   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.954  -4.212   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.713  -5.124   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.883  -6.654   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.293  -7.273   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.534  -6.361   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.364  -4.830   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.343   0.505   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.851   0.193   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.708   1.908   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.590   3.064   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.178   1.738   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.645   3.206   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.150   3.535   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.187   2.396   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.617   5.002   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.973   2.762   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.661   4.271   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.811   5.294   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.500   6.803   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.273   4.810   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.434   2.278   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.746   0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.585   3.302   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.047   2.818   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.358   1.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.789   1.878   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.167  -0.001   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.208   0.286   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.670  -0.198   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.820   0.825   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.509   2.334   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       8.282   0.341   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       4.520  -1.222   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       5.981  -1.707   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       6.293  -3.215   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.755  -3.699   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       5.143  -4.239   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   47                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   25                                                  
CONECT   11   10   12   21                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   11   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   10   26   30                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   25   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   30   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   42    5   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₈O₁₄

Average Mass

716.7770 Da

Monoisotopic Mass

716.30441 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]1[C@H](OC(=O)C2=CC=CC=C2)[C@@H]2[C@H](O)\C(C)=C(OC(C)=O)/[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)C\C=C(C)\[C@@H](OC(C)=O)[C@@]2(OC(C)=O)[C@H]1O

InChI Identifier

InChI=1S/C37H48O14/c1-18-16-17-36(9,10)34(49-24(7)41)31(47-22(5)39)30(46-21(4)38)19(2)28(43)27-29(50-35(45)26-14-12-11-13-15-26)20(3)32(44)37(27,51-25(8)42)33(18)48-23(6)40/h11-16,20,27-29,31-34,43-44H,17H2,1-10H3/b18-16+,30-19+/t20-,27+,28-,29+,31+,32+,33-,34+,37+/m1/s1

InChI Key

WOCBVRWGOSYWRB-VZDCZICLSA-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
Euphorbia tithymaloides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as jatrophane and cyclojatrophane diterpenoids. These are diterpenoids with a structure based on the jatrophane or the 9,13-jatrophane skeleton. Jatrophane can be derived from casbane by 6,10-cyclization and opening of the cyclopropane. Cyclojatrophane diterpenoids are based on the 9,13-cyclization of the jatrophane skeleton yields the 9,13-cyclojatrophane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Jatrophane and cyclojatrophane diterpenoids

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Jatrophane diterpenoid
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Monocyclic benzene moiety
Benzenoid
Cyclic alcohol
Enol ester
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	3.43	ALOGPS
logS	-5	ALOGPS

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

23311726

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23642499

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2s,3s,3as,4r,9r,10r,13s,13as)-3a,4,9,10,11-pentakis(acetyloxy)-3,13-dihydroxy-2,5,8,8,12-pentamethyl-1h,2h,3h,4h,7h,9h,10h,13h,13ah-cyclopenta[12]annulen-1-yl benzoate (NP0146771)

MOL for NP0146771 ((1s,2s,3s,3as,4r,9r,10r,13s,13as)-3a,4,9,10,11-pentakis(acetyloxy)-3,13-dihydroxy-2,5,8,8,12-pentamethyl-1h,2h,3h,4h,7h,9h,10h,13h,13ah-cyclopenta[12]annulen-1-yl benzoate)

3D MOL for NP0146771 ((1s,2s,3s,3as,4r,9r,10r,13s,13as)-3a,4,9,10,11-pentakis(acetyloxy)-3,13-dihydroxy-2,5,8,8,12-pentamethyl-1h,2h,3h,4h,7h,9h,10h,13h,13ah-cyclopenta[12]annulen-1-yl benzoate)

3D SDF for NP0146771 ((1s,2s,3s,3as,4r,9r,10r,13s,13as)-3a,4,9,10,11-pentakis(acetyloxy)-3,13-dihydroxy-2,5,8,8,12-pentamethyl-1h,2h,3h,4h,7h,9h,10h,13h,13ah-cyclopenta[12]annulen-1-yl benzoate)

3D-SDF for NP0146771 ((1s,2s,3s,3as,4r,9r,10r,13s,13as)-3a,4,9,10,11-pentakis(acetyloxy)-3,13-dihydroxy-2,5,8,8,12-pentamethyl-1h,2h,3h,4h,7h,9h,10h,13h,13ah-cyclopenta[12]annulen-1-yl benzoate)

PDB for NP0146771 ((1s,2s,3s,3as,4r,9r,10r,13s,13as)-3a,4,9,10,11-pentakis(acetyloxy)-3,13-dihydroxy-2,5,8,8,12-pentamethyl-1h,2h,3h,4h,7h,9h,10h,13h,13ah-cyclopenta[12]annulen-1-yl benzoate)

3D PDB for NP0146771 ((1s,2s,3s,3as,4r,9r,10r,13s,13as)-3a,4,9,10,11-pentakis(acetyloxy)-3,13-dihydroxy-2,5,8,8,12-pentamethyl-1h,2h,3h,4h,7h,9h,10h,13h,13ah-cyclopenta[12]annulen-1-yl benzoate)

SMILES for NP0146771 ((1s,2s,3s,3as,4r,9r,10r,13s,13as)-3a,4,9,10,11-pentakis(acetyloxy)-3,13-dihydroxy-2,5,8,8,12-pentamethyl-1h,2h,3h,4h,7h,9h,10h,13h,13ah-cyclopenta[12]annulen-1-yl benzoate)

INCHI for NP0146771 ((1s,2s,3s,3as,4r,9r,10r,13s,13as)-3a,4,9,10,11-pentakis(acetyloxy)-3,13-dihydroxy-2,5,8,8,12-pentamethyl-1h,2h,3h,4h,7h,9h,10h,13h,13ah-cyclopenta[12]annulen-1-yl benzoate)

Structure for NP0146771 ((1s,2s,3s,3as,4r,9r,10r,13s,13as)-3a,4,9,10,11-pentakis(acetyloxy)-3,13-dihydroxy-2,5,8,8,12-pentamethyl-1h,2h,3h,4h,7h,9h,10h,13h,13ah-cyclopenta[12]annulen-1-yl benzoate)

3D Structure for NP0146771 ((1s,2s,3s,3as,4r,9r,10r,13s,13as)-3a,4,9,10,11-pentakis(acetyloxy)-3,13-dihydroxy-2,5,8,8,12-pentamethyl-1h,2h,3h,4h,7h,9h,10h,13h,13ah-cyclopenta[12]annulen-1-yl benzoate)