NP-MRD: Showing NP-Card for (2r,3r,3as,4r,6s,7r,12r,13ar)-2,3,4,7,13a-pentakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-8,13-dioxo-1h,3h,3ah,4h,6h,7h,12h-cyclopenta[12]annulen-6-yl 2-methylpropanoate (NP0284443)

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Record Information

Version

2.0

Created at

2022-09-09 12:08:37 UTC

Updated at

2022-09-09 12:08:37 UTC

NP-MRD ID

NP0284443

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r,3as,4r,6s,7r,12r,13ar)-2,3,4,7,13a-pentakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-8,13-dioxo-1h,3h,3ah,4h,6h,7h,12h-cyclopenta[12]annulen-6-yl 2-methylpropanoate

Description

(1R,5R,6E,10R,11S,13R)-2,3,3a,10,11,12,13,13aalpha-Octahydro-1beta,2alpha,3abeta,10,13-pentaacetoxy-2,5,8,8-tetramethyl-11-(isobutyryloxy)-12-methylene-1H-cyclopentacyclododecene-4,9(5H,8H)-dione 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. (2r,3r,3as,4r,6s,7r,12r,13ar)-2,3,4,7,13a-pentakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-8,13-dioxo-1h,3h,3ah,4h,6h,7h,12h-cyclopenta[12]annulen-6-yl 2-methylpropanoate is found in Euphorbia hyberna. Based on a literature review very few articles have been published on (1R,5R,6E,10R,11S,13R)-2,3,3a,10,11,12,13,13aalpha-Octahydro-1beta,2alpha,3abeta,10,13-pentaacetoxy-2,5,8,8-tetramethyl-11-(isobutyryloxy)-12-methylene-1H-cyclopentacyclododecene-4,9(5H,8H)-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092214082D          

 48 49  0  0  1  0            999 V2000
    4.1024    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3063    0.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1312    0.0965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3544    0.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1538    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7301    0.5043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3769    1.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1763    2.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8007    2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8407   -0.3246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4310    0.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2253    0.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8157    0.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4292   -0.7709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2445   -1.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0439   -0.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2345   -1.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0487   -1.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5073   -2.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5151   -2.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0940   -2.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2691   -2.9723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0459   -3.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5597   -2.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693   -3.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1558   -1.8317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8509   -2.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0345   -2.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7296   -3.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5231   -2.0701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682   -2.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913   -1.4039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2850   -0.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716   -1.9485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4901   -1.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1296   -2.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3284   -0.8751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843   -0.7424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1389    0.0452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340    0.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7746   -0.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0886    1.0142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658   -1.0068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5869   -0.2974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0106    0.2930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2338    1.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6575    1.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0332    1.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 43 38  1  6  0  0  0
 26 43  1  0  0  0  0
 43 44  1  0  0  0  0
  2 44  1  0  0  0  0
 44 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
M  END

     RDKit          3D

 94 95  0  0  0  0  0  0  0  0999 V2000
    0.8303   -0.0099    2.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7644   -0.3492    1.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8487    0.0703    0.1867 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9302   -0.8518    0.1571 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4008   -1.5174   -0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8522   -1.3233   -2.0165 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5393   -2.4492   -0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8531   -3.0637   -2.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829   -3.5023    0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471    1.4196    0.4929 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8629    1.3158    0.7297 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4858    1.7592    1.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9565    1.6057    2.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8206    2.2915    2.7663 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808    2.4028   -0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5500    2.0449   -1.7300 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8046    3.7877   -0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1247    4.5535   -0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3293    4.4151   -1.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8597    3.9160    0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3943    3.6769    0.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4919    3.1727    0.0704 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8815    4.1110   -1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4095    1.8107   -0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6654    1.5857   -1.3702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1327    0.6126    0.0410 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0232    0.7208    1.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0366    1.1235    2.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2612    1.1111    3.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9538    1.5167    2.7588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1360    0.4425   -1.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6853   -0.9161   -1.0258 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9204   -0.8165   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1192   -1.5633   -2.1608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4378   -1.9143   -3.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0263   -2.6164   -4.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2295   -1.6166   -3.3342 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0159   -1.8034    1.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2623   -2.9894    1.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7243   -2.9951    3.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0871   -4.0551    1.0165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3939   -0.6389   -0.2199 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3925   -1.1934    0.6501 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2396   -2.3137   -0.0242 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3311   -3.5666    0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9872   -4.6390   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1394   -3.8054    1.6035 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9408   -4.4425   -0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175   -3.1255    1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0509    1.9100    1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4425    1.3910    1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3810    2.5467    2.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2013    0.7955    2.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9097    4.1774   -0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9060    5.6072   -0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7723    5.3374   -1.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4241    4.3147    1.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8  7  1  0
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 10 59  1  1
 13 60  1  0
 13 61  1  0
 13 62  1  0
 18 63  1  0
 18 64  1  0
 18 65  1  0
 19 66  1  0
 19 67  1  0
 19 68  1  0
 20 69  1  0
 21 70  1  0
 22 71  1  1
 23 72  1  0
 23 73  1  0
 23 74  1  0
 31 78  1  0
 31 79  1  0
 33 80  1  0
 33 81  1  0
 33 82  1  0
 36 83  1  0
 36 84  1  0
 36 85  1  0
 38 86  1  6
 41 87  1  0
 41 88  1  0
 41 89  1  0
 43 90  1  6
 44 91  1  1
 47 92  1  0
 47 93  1  0
 47 94  1  0
  1 49  1  0
  1 50  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
M  END


  Mrv1652309092214082D          

 48 49  0  0  1  0            999 V2000
    4.1024    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3063    0.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1312    0.0965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3544    0.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1538    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7301    0.5043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3769    1.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1763    2.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8007    2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8407   -0.3246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4310    0.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2253    0.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8157    0.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4292   -0.7709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2445   -1.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0439   -0.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2345   -1.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0487   -1.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5073   -2.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5151   -2.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0940   -2.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2691   -2.9723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0459   -3.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5597   -2.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693   -3.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1558   -1.8317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8509   -2.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0345   -2.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7296   -3.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5231   -2.0701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682   -2.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913   -1.4039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2850   -0.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716   -1.9485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4901   -1.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1296   -2.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3284   -0.8751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843   -0.7424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1389    0.0452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340    0.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7746   -0.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0886    1.0142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658   -1.0068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5869   -0.2974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0106    0.2930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2338    1.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6575    1.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0332    1.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 43 38  1  6  0  0  0
 26 43  1  0  0  0  0
 43 44  1  0  0  0  0
  2 44  1  0  0  0  0
 44 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0284443

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=O)O[C@@H]1[C@@H](OC(C)=O)C(=O)C(C)(C)\C=C\[C@@H](C)C(=O)[C@]2(C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@@H](OC(C)=O)C1=C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H46O14/c1-16(2)31(42)46-26-18(4)25(43-19(5)35)24-30(45-21(7)37)33(12,47-22(8)38)15-34(24,48-23(9)39)28(40)17(3)13-14-32(10,11)29(41)27(26)44-20(6)36/h13-14,16-17,24-27,30H,4,15H2,1-3,5-12H3/b14-13+/t17-,24+,25+,26+,27-,30-,33-,34-/m1/s1

> <INCHI_KEY>
MTJFUGKCVVWIBD-PNIRBJDYSA-N

> <FORMULA>
C34H46O14

> <MOLECULAR_WEIGHT>
678.728

> <EXACT_MASS>
678.288756161

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
67.33542049715699

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,3aS,4R,6S,7R,12R,13aR)-2,3,4,7,13a-pentakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-8,13-dioxo-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,12H,13H,13aH-cyclopenta[12]annulen-6-yl 2-methylpropanoate

> <JCHEM_LOGP>
3.099494159666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.513888096812952

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.861877230734631

> <JCHEM_PKA_STRONGEST_BASIC>
-6.2532732932370205

> <JCHEM_POLAR_SURFACE_AREA>
191.94

> <JCHEM_REFRACTIVITY>
164.478

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,3aS,4R,6S,7R,12R,13aR)-2,3,4,7,13a-pentakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-8,13-dioxo-1H,3H,3aH,4H,6H,7H,12H-cyclopenta[12]annulen-6-yl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       7.658   1.691   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.038   0.199   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.578   0.180   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.995   1.663   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      11.487   2.043   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      12.563   0.941   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      11.904   3.526   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.396   3.906   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.828   4.628   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.903  -0.606   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.005   0.470   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      13.487   0.053   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.589   1.129   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.868  -1.439   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      11.656  -1.949   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      13.149  -1.568   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      11.638  -3.489   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.158  -3.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.147  -4.942   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.295  -4.243   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.509  -5.567   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.969  -5.548   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.552  -7.031   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.645  -4.762   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.543  -5.838   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.891  -3.419   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.322  -4.850   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.798  -5.073   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.229  -6.504   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.843  -3.864   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.421  -3.877   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.531  -2.621   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.399  -1.576   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.374  -3.637   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.915  -3.144   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.242  -4.160   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.613  -1.634   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.451  -1.386   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.993   0.084   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.490   0.423   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.446  -0.709   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.032   1.893   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.909  -1.879   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.696  -0.555   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.620   0.547   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       6.036   2.030   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.961   3.132   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       7.529   2.410   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   44                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    3   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   10   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   31   43                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26   32                                                       
CONECT   32   31   33   34   38                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   32   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   38   26   44                                                  
CONECT   44   43    2   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   98    0
END

View in JSmol

Synonyms

Value	Source
(1R,5R,6E,10R,11S,13R)-2,3,3a,10,11,12,13,13Aalpha-octahydro-1b,2a,3abeta,10,13-pentaacetoxy-2,5,8,8-tetramethyl-11-(isobutyryloxy)-12-methylene-1H-cyclopentacyclododecene-4,9(5H,8H)-dione	Generator
(1R,5R,6E,10R,11S,13R)-2,3,3a,10,11,12,13,13Aalpha-octahydro-1β,2α,3abeta,10,13-pentaacetoxy-2,5,8,8-tetramethyl-11-(isobutyryloxy)-12-methylene-1H-cyclopentacyclododecene-4,9(5H,8H)-dione	Generator

Chemical Formula

C₃₄H₄₆O₁₄

Average Mass

678.7280 Da

Monoisotopic Mass

678.28876 Da

IUPAC Name

(2R,3R,3aS,4R,6S,7R,12R,13aR)-2,3,4,7,13a-pentakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-8,13-dioxo-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,12H,13H,13aH-cyclopenta[12]annulen-6-yl 2-methylpropanoate

Traditional Name

(2R,3R,3aS,4R,6S,7R,12R,13aR)-2,3,4,7,13a-pentakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-8,13-dioxo-1H,3H,3aH,4H,6H,7H,12H-cyclopenta[12]annulen-6-yl 2-methylpropanoate

CAS Registry Number

Not Available

SMILES

CC(C)C(=O)O[C@@H]1[C@@H](OC(C)=O)C(=O)C(C)(C)\C=C\[C@@H](C)C(=O)[C@]2(C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@@H](OC(C)=O)C1=C)OC(C)=O

InChI Identifier

InChI=1S/C34H46O14/c1-16(2)31(42)46-26-18(4)25(43-19(5)35)24-30(45-21(7)37)33(12,47-22(8)38)15-34(24,48-23(9)39)28(40)17(3)13-14-32(10,11)29(41)27(26)44-20(6)36/h13-14,16-17,24-27,30H,4,15H2,1-3,5-12H3/b14-13+/t17-,24+,25+,26+,27-,30-,33-,34-/m1/s1

InChI Key

MTJFUGKCVVWIBD-PNIRBJDYSA-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 hyberna	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
Hexacarboxylic acid or derivatives
Alpha-acyloxy ketone
Cyclic ketone
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	3.1	ChemAxon
pKa (Strongest Acidic)	14.86	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	191.94 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	164.48 m³·mol⁻¹	ChemAxon
Polarizability	67.34 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

8779931

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10604564

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3r,3as,4r,6s,7r,12r,13ar)-2,3,4,7,13a-pentakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-8,13-dioxo-1h,3h,3ah,4h,6h,7h,12h-cyclopenta[12]annulen-6-yl 2-methylpropanoate (NP0284443)

MOL for NP0284443 ((2r,3r,3as,4r,6s,7r,12r,13ar)-2,3,4,7,13a-pentakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-8,13-dioxo-1h,3h,3ah,4h,6h,7h,12h-cyclopenta[12]annulen-6-yl 2-methylpropanoate)

3D MOL for NP0284443 ((2r,3r,3as,4r,6s,7r,12r,13ar)-2,3,4,7,13a-pentakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-8,13-dioxo-1h,3h,3ah,4h,6h,7h,12h-cyclopenta[12]annulen-6-yl 2-methylpropanoate)

3D SDF for NP0284443 ((2r,3r,3as,4r,6s,7r,12r,13ar)-2,3,4,7,13a-pentakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-8,13-dioxo-1h,3h,3ah,4h,6h,7h,12h-cyclopenta[12]annulen-6-yl 2-methylpropanoate)

3D-SDF for NP0284443 ((2r,3r,3as,4r,6s,7r,12r,13ar)-2,3,4,7,13a-pentakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-8,13-dioxo-1h,3h,3ah,4h,6h,7h,12h-cyclopenta[12]annulen-6-yl 2-methylpropanoate)

PDB for NP0284443 ((2r,3r,3as,4r,6s,7r,12r,13ar)-2,3,4,7,13a-pentakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-8,13-dioxo-1h,3h,3ah,4h,6h,7h,12h-cyclopenta[12]annulen-6-yl 2-methylpropanoate)

3D PDB for NP0284443 ((2r,3r,3as,4r,6s,7r,12r,13ar)-2,3,4,7,13a-pentakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-8,13-dioxo-1h,3h,3ah,4h,6h,7h,12h-cyclopenta[12]annulen-6-yl 2-methylpropanoate)

SMILES for NP0284443 ((2r,3r,3as,4r,6s,7r,12r,13ar)-2,3,4,7,13a-pentakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-8,13-dioxo-1h,3h,3ah,4h,6h,7h,12h-cyclopenta[12]annulen-6-yl 2-methylpropanoate)

INCHI for NP0284443 ((2r,3r,3as,4r,6s,7r,12r,13ar)-2,3,4,7,13a-pentakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-8,13-dioxo-1h,3h,3ah,4h,6h,7h,12h-cyclopenta[12]annulen-6-yl 2-methylpropanoate)

Structure for NP0284443 ((2r,3r,3as,4r,6s,7r,12r,13ar)-2,3,4,7,13a-pentakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-8,13-dioxo-1h,3h,3ah,4h,6h,7h,12h-cyclopenta[12]annulen-6-yl 2-methylpropanoate)

3D Structure for NP0284443 ((2r,3r,3as,4r,6s,7r,12r,13ar)-2,3,4,7,13a-pentakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-8,13-dioxo-1h,3h,3ah,4h,6h,7h,12h-cyclopenta[12]annulen-6-yl 2-methylpropanoate)