NP-MRD: Showing NP-Card for 3,8-bis(acetyloxy)-4-[(3-hydroperoxy-2-methylidenebutanoyl)oxy]-7,12,13a-trihydroxy-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h-cyclopenta[12]annulen-6-yl 2-methylbut-2-enoate (NP0221294)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-09-05 22:50:08 UTC

Updated at

2022-09-05 22:50:08 UTC

NP-MRD ID

NP0221294

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,8-bis(acetyloxy)-4-[(3-hydroperoxy-2-methylidenebutanoyl)oxy]-7,12,13a-trihydroxy-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h-cyclopenta[12]annulen-6-yl 2-methylbut-2-enoate

Description

3,8-Bis(acetyloxy)-4-[(3-hydroperoxy-2-methylidenebutanoyl)oxy]-7,12,13a-trihydroxy-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,12H,13H,13aH-cyclopenta[12]annulen-6-yl 2-methylbut-2-enoate 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. 3,8-bis(acetyloxy)-4-[(3-hydroperoxy-2-methylidenebutanoyl)oxy]-7,12,13a-trihydroxy-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h-cyclopenta[12]annulen-6-yl 2-methylbut-2-enoate is found in Euphorbia amygdaloides. 3,8-Bis(acetyloxy)-4-[(3-hydroperoxy-2-methylidenebutanoyl)oxy]-7,12,13a-trihydroxy-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,12H,13H,13aH-cyclopenta[12]annulen-6-yl 2-methylbut-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261504142D          

 48 49  0  0  0  0            999 V2000
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3396   -0.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487   -1.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545   -4.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3848   -3.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -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
    1.6131   -3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3309   -3.0308    0.0000 O   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
    0.7145   -2.8875    0.0000 O   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
    0.6753   -1.9856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8158   -1.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -0.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389    0.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9719   -0.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239    0.1826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    1.1387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8210    1.5803    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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6629   -0.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487    0.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 16  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 31 36  1  0  0  0  0
 26 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 37 47  1  0  0  0  0
  8 47  1  0  0  0  0
 47 48  2  0  0  0  0
M  END

     RDKit          3D

 96 97  0  0  0  0  0  0  0  0999 V2000
    2.5595    1.3831    3.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9949    2.0752    2.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5586    1.7352    0.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0179    2.4336   -0.0527 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6926    0.7294    0.5589 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3068    0.4395   -0.7578 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1203    0.6984   -1.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5660    0.6724   -2.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1360    1.0038    0.0201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2960    1.5229   -0.5436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7095    2.8396   -0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9698    3.5166    0.4510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9210    3.3964   -0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2848    4.7908   -0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6831    2.6923   -1.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9192    3.2556   -2.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3054   -0.1981    0.8857 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4598   -0.1413    1.9928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6521   -0.5603    1.3534 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5553   -0.9456    0.3312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7737   -0.3278    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7509   -0.6880   -0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0688    0.6146    0.9390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4976   -1.8294    2.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6290   -1.2173    3.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462   -2.7515    2.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1204   -2.4243    2.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4723   -3.1016    1.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8556   -3.7223    1.0156 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6098   -5.2300    0.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7737   -3.6682    2.0060 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5085   -3.1316   -0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4134   -3.7502   -1.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530   -1.8460   -0.2027 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2534   -1.2889    1.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7073   -2.2135   -0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9279   -1.8422   -1.9133 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7420   -2.9688   -2.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0015   -0.7097   -2.1493 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6247   -0.5850   -3.5120 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9697    0.5727   -4.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6164    0.7942   -5.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6069    1.4828   -3.5663 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8066   -0.9049   -1.2557 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9425    3.2117    2.4719 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2498    2.9927    1.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1633    3.3748    3.8207 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7535    4.5353    4.2845 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848    0.5690    3.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8944    1.6480    4.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779    1.2075   -1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1295    0.4578   -3.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5847    0.8530   -2.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6388    1.7945    0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0099    5.0904    0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3891    4.9463   -0.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8007    5.5115   -1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4170    1.6728   -1.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7322    4.2111   -2.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4290    2.5061   -2.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6074    3.4705   -1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9696   -1.0619    0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3989    0.7866    2.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1143    0.2662    1.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4970   -1.4179   -0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3099   -1.1779   -1.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3466    0.2095   -1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3717   -1.9653    4.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9439   -0.3587    3.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6850   -0.8951    3.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4641   -3.6812    1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0276   -3.0887    3.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5164   -2.2692    1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6141   -2.1515    3.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0171   -3.3868    0.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3744   -5.8532    1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6209   -5.4327   -0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3933   -5.5233    1.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4741   -4.0146    2.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1533   -1.0583    1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -1.6149    0.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9156   -3.2720   -0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9995   -1.5060   -2.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5216   -2.8699   -3.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.9590   -2.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7795   -2.9246   -3.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5586    0.2238   -1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    1.4940   -6.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6098    1.2296   -5.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7186   -0.1819   -6.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0035   -1.3717   -1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4480    4.1487    2.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4035    3.7701    0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2903    1.9787    1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1310    3.0939    2.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4930    5.1792    4.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 15 13  2  0
 13 14  1  0
 13 11  1  0
 11 12  2  0
 11 10  1  0
 10  9  1  0
  9 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 19 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  1  1
 29 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  1
 34 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 39 44  1  0
 44  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  2  0
  3  2  1  0
  2  1  2  3
  2 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
  6  7  1  0
  7  8  2  3
  7  9  1  0
 44 34  1  0
 16 59  1  0
 16 60  1  0
 16 61  1  0
 15 58  1  0
 14 55  1  0
 14 56  1  0
 14 57  1  0
  9 54  1  1
 17 62  1  6
 18 63  1  0
 19 64  1  1
 22 65  1  0
 22 66  1  0
 22 67  1  0
 25 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  0
 28 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 35 80  1  0
 36 81  1  0
 36 82  1  0
 37 83  1  1
 38 84  1  0
 38 85  1  0
 38 86  1  0
 39 87  1  1
 42 88  1  0
 42 89  1  0
 42 90  1  0
 44 91  1  6
  6 51  1  6
  1 49  1  0
  1 50  1  0
 45 92  1  6
 46 93  1  0
 46 94  1  0
 46 95  1  0
 48 96  1  0
  8 52  1  0
  8 53  1  0
M  END


  Mrv1533004261504142D          

 48 49  0  0  0  0            999 V2000
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3396   -0.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487   -1.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545   -4.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3848   -3.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -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
    1.6131   -3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3309   -3.0308    0.0000 O   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
    0.7145   -2.8875    0.0000 O   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
    0.6753   -1.9856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8158   -1.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -0.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389    0.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9719   -0.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239    0.1826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    1.1387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8210    1.5803    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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6629   -0.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487    0.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 16  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 31 36  1  0  0  0  0
 26 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 37 47  1  0  0  0  0
  8 47  1  0  0  0  0
 47 48  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0221294

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC=C(C)C(=O)OC1C(O)C(OC(C)=O)C(C)(C)C=CC(C)(O)C(=O)C2(O)CC(C)C(OC(C)=O)C2C(OC(=O)C(=C)C(C)OO)C1=C

> <INCHI_IDENTIFIER>
InChI=1S/C34H48O14/c1-12-16(2)29(38)47-27-19(5)26(46-30(39)18(4)20(6)48-43)23-25(44-21(7)35)17(3)15-34(23,42)31(40)33(11,41)14-13-32(9,10)28(24(27)37)45-22(8)36/h12-14,17,20,23-28,37,41-43H,4-5,15H2,1-3,6-11H3

> <INCHI_KEY>
ZXYURABVONLVNR-UHFFFAOYSA-N

> <FORMULA>
C34H48O14

> <MOLECULAR_WEIGHT>
680.744

> <EXACT_MASS>
680.304406226

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
69.35867015376661

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,8-bis(acetyloxy)-4-[(3-hydroperoxy-2-methylidenebutanoyl)oxy]-7,12,13a-trihydroxy-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,12H,13H,13aH-cyclopenta[12]annulen-6-yl 2-methylbut-2-enoate

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
3.3551986389999984

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.363972132803411

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.609306480402058

> <JCHEM_PKA_STRONGEST_BASIC>
-3.643397175808037

> <JCHEM_POLAR_SURFACE_AREA>
212.41999999999996

> <JCHEM_REFRACTIVITY>
168.8845

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,8-bis(acetyloxy)-4-[(3-hydroperoxy-2-methylidenebutanoyl)oxy]-7,12,13a-trihydroxy-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1H,2H,3H,3aH,4H,6H,7H,8H-cyclopenta[12]annulen-6-yl 2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.834  -1.401   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.371  -2.911   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.002  -6.160   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.336  -8.470   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.195  -8.377   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.185  -6.663   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.011  -6.570   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.484  -5.657   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.260  -3.706   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.523  -2.050   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.149  -0.643   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.379   0.691   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.681  -0.804   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.711   0.341   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.235   1.805   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.729   2.126   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.266   2.950   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.335  -1.540   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.837  -0.139   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.371   1.306   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      10.669  -1.540   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   47                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   11   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28   36                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   31   26   37                                                  
CONECT   37   36   38   47                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45                                                            
CONECT   47   37    8   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   98    0
END

View in JSmol

Synonyms

Value	Source
3,8-Bis(acetyloxy)-4-[(3-hydroperoxy-2-methylidenebutanoyl)oxy]-7,12,13a-trihydroxy-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1H,2H,3H,3ah,4H,5H,6H,7H,8H,9H,12H,13H,13ah-cyclopenta[12]annulen-6-yl 2-methylbut-2-enoic acid	Generator

Chemical Formula

C₃₄H₄₈O₁₄

Average Mass

680.7440 Da

Monoisotopic Mass

680.30441 Da

IUPAC Name

3,8-bis(acetyloxy)-4-[(3-hydroperoxy-2-methylidenebutanoyl)oxy]-7,12,13a-trihydroxy-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,12H,13H,13aH-cyclopenta[12]annulen-6-yl 2-methylbut-2-enoate

Traditional Name

3,8-bis(acetyloxy)-4-[(3-hydroperoxy-2-methylidenebutanoyl)oxy]-7,12,13a-trihydroxy-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1H,2H,3H,3aH,4H,6H,7H,8H-cyclopenta[12]annulen-6-yl 2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

CC=C(C)C(=O)OC1C(O)C(OC(C)=O)C(C)(C)C=CC(C)(O)C(=O)C2(O)CC(C)C(OC(C)=O)C2C(OC(=O)C(=C)C(C)OO)C1=C

InChI Identifier

InChI=1S/C34H48O14/c1-12-16(2)29(38)47-27-19(5)26(46-30(39)18(4)20(6)48-43)23-25(44-21(7)35)17(3)15-34(23,42)31(40)33(11,41)14-13-32(9,10)28(24(27)37)45-22(8)36/h12-14,17,20,23-28,37,41-43H,4-5,15H2,1-3,6-11H3

InChI Key

ZXYURABVONLVNR-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

Species Name	Source	Reference
Euphorbia amygdaloides	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

Jatrophane diterpenoid
Tetracarboxylic acid or derivatives
Fatty acid ester
Acyloin
Fatty acyl
Cyclic alcohol
Tertiary alcohol
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Hydroperoxide
Ketone
Carboxylic acid ester
Polyol
Peroxol
Alkyl hydroperoxide
Carboxylic acid derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic 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	2.21	ALOGPS
logP	3.36	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	11.61	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	212.42 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	168.88 m³·mol⁻¹	ChemAxon
Polarizability	69.36 Å³	ChemAxon
Number of Rings	2	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,8-bis(acetyloxy)-4-[(3-hydroperoxy-2-methylidenebutanoyl)oxy]-7,12,13a-trihydroxy-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h-cyclopenta[12]annulen-6-yl 2-methylbut-2-enoate (NP0221294)

MOL for NP0221294 (3,8-bis(acetyloxy)-4-[(3-hydroperoxy-2-methylidenebutanoyl)oxy]-7,12,13a-trihydroxy-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h-cyclopenta[12]annulen-6-yl 2-methylbut-2-enoate)

3D MOL for NP0221294 (3,8-bis(acetyloxy)-4-[(3-hydroperoxy-2-methylidenebutanoyl)oxy]-7,12,13a-trihydroxy-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h-cyclopenta[12]annulen-6-yl 2-methylbut-2-enoate)

3D SDF for NP0221294 (3,8-bis(acetyloxy)-4-[(3-hydroperoxy-2-methylidenebutanoyl)oxy]-7,12,13a-trihydroxy-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h-cyclopenta[12]annulen-6-yl 2-methylbut-2-enoate)

3D-SDF for NP0221294 (3,8-bis(acetyloxy)-4-[(3-hydroperoxy-2-methylidenebutanoyl)oxy]-7,12,13a-trihydroxy-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h-cyclopenta[12]annulen-6-yl 2-methylbut-2-enoate)

PDB for NP0221294 (3,8-bis(acetyloxy)-4-[(3-hydroperoxy-2-methylidenebutanoyl)oxy]-7,12,13a-trihydroxy-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h-cyclopenta[12]annulen-6-yl 2-methylbut-2-enoate)

3D PDB for NP0221294 (3,8-bis(acetyloxy)-4-[(3-hydroperoxy-2-methylidenebutanoyl)oxy]-7,12,13a-trihydroxy-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h-cyclopenta[12]annulen-6-yl 2-methylbut-2-enoate)

SMILES for NP0221294 (3,8-bis(acetyloxy)-4-[(3-hydroperoxy-2-methylidenebutanoyl)oxy]-7,12,13a-trihydroxy-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h-cyclopenta[12]annulen-6-yl 2-methylbut-2-enoate)

INCHI for NP0221294 (3,8-bis(acetyloxy)-4-[(3-hydroperoxy-2-methylidenebutanoyl)oxy]-7,12,13a-trihydroxy-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h-cyclopenta[12]annulen-6-yl 2-methylbut-2-enoate)

Structure for NP0221294 (3,8-bis(acetyloxy)-4-[(3-hydroperoxy-2-methylidenebutanoyl)oxy]-7,12,13a-trihydroxy-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h-cyclopenta[12]annulen-6-yl 2-methylbut-2-enoate)

3D Structure for NP0221294 (3,8-bis(acetyloxy)-4-[(3-hydroperoxy-2-methylidenebutanoyl)oxy]-7,12,13a-trihydroxy-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h-cyclopenta[12]annulen-6-yl 2-methylbut-2-enoate)