NP-MRD: Showing NP-Card for (1r,2r,3r,4s,5s,7r,8r,9r,10s,11s,14r,16r)-1,8,11,16-tetrakis(acetyloxy)-2-{[2-(acetyloxy)acetyl]oxy}-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate (NP0322434)

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Record Information

Version

2.0

Created at

2022-09-12 01:11:47 UTC

Updated at

2022-09-12 01:11:47 UTC

NP-MRD ID

NP0322434

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,3r,4s,5s,7r,8r,9r,10s,11s,14r,16r)-1,8,11,16-tetrakis(acetyloxy)-2-{[2-(acetyloxy)acetyl]oxy}-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate

Description

Acetoxyacetic acid (3S,3aS,4R,5R,5aR,7S,8S,8aR,9R,10R,11aR,12R)-3,5,10,12-tetraacetoxy-8-(benzoyloxy)tetradecahydro-5a-hydroxy-2,2,4,7-tetramethyl-4,10-methano-1-oxo-1H-dicyclopenta[a,e]cyclononene-9-yl ester belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (1r,2r,3r,4s,5s,7r,8r,9r,10s,11s,14r,16r)-1,8,11,16-tetrakis(acetyloxy)-2-{[2-(acetyloxy)acetyl]oxy}-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate is found in Euphorbia paralias and Euphorbia segetalis. Based on a literature review very few articles have been published on Acetoxyacetic acid (3S,3aS,4R,5R,5aR,7S,8S,8aR,9R,10R,11aR,12R)-3,5,10,12-tetraacetoxy-8-(benzoyloxy)tetradecahydro-5a-hydroxy-2,2,4,7-tetramethyl-4,10-methano-1-oxo-1H-dicyclopenta[a,e]cyclononene-9-yl ester.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122203112D          

 55 59  0  0  1  0            999 V2000
    2.4078   -3.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6874   -3.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8152   -3.0523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5367   -2.8775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1316   -2.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6163   -1.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2086   -2.0654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6768   -0.4442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4344    0.6664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8469    1.3809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6638    1.2660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5475    0.7933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4201    0.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0157    1.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7641    0.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5865    0.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0540   -0.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6989   -1.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8765   -1.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4091   -0.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0255    2.0076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7813    2.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4320    2.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7036    2.1933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0100    3.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0716    2.7236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0179    3.6910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8189    4.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2132    5.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592    5.3470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2466    2.7236    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8741    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146    2.1933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8862    2.5806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3144    3.2813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6761    3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1759    4.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6926    4.7667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2928    2.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5424    2.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5048    1.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6544    1.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9573    0.7558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4714    1.3809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8839    0.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6591    0.3842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0265   -0.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3265   -0.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8725   -1.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4836   -0.7842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7453    1.6055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4799    1.7043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0722    0.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8916    0.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1483    0.0768    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  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  6  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  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  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  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 34 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  2  0  0  0  0
 44 42  1  1  0  0  0
 33 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
  9 46  1  0  0  0  0
 46 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 46 51  1  0  0  0  0
 31 51  1  0  0  0  0
 51 52  1  1  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
M  END

     RDKit          3D

103107  0  0  0  0  0  0  0  0999 V2000
    1.3737    6.6866   -1.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6994    5.2396   -1.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9772    4.5237   -2.1163 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8052    4.6579   -0.7557 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1496    3.2962   -0.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0453    2.4455   -0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0330    2.9741    0.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0276    1.0418   -0.6100 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    0.2390   -0.1710 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2863   -0.7803    0.8694 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6547   -0.9829    1.3574 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7267   -0.4681    0.6639 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8131   -1.2539    0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7206   -2.4922    0.5602 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9639   -0.8042   -0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9506   -1.6862   -0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0817   -1.2533   -1.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    0.0779   -1.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2184    0.9655   -1.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1006    0.5058   -0.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5415   -0.5749    2.8190 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7852    0.8783    3.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0910   -0.9975    3.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3756   -0.4649    2.0289 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5283    0.9432    2.2027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0284   -0.8193    1.7456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5326   -1.6800    2.7744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3164   -1.3163    3.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8083   -2.2706    4.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5864   -0.0934    3.8495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5807   -1.2565    0.4955 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3821   -2.5889    0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5886   -0.3126   -0.0927 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7005    0.2144    0.6645 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7176   -0.7581    0.8889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5341   -0.8502    1.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5391   -1.9366    2.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4522   -0.0362    2.8906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3456    1.1060   -0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9905    2.3131    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3972    0.3195   -1.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2556    1.4113   -1.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2849    1.9494   -2.4674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0049    0.9107   -0.7478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9268    0.6106   -1.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1006   -0.3923   -1.2102 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8650   -0.9358   -2.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6827   -0.3797   -3.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241   -1.2042   -4.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    0.8413   -3.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7300   -1.5457   -0.7114 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6118   -1.7489   -1.8565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6869   -2.8935   -2.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5842   -3.1020   -3.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351   -3.8703   -2.2421 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4194    3.1732   -2.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498    1.0124    0.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616   -1.8141    0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8883   -2.1078    1.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9158   -2.7488   -0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8742   -1.9036   -1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0738    0.4220   -2.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3202    2.0043   -1.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3724    1.2651   -0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2137   -1.1485    3.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7790    1.5085    2.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8200    1.0589    3.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1116    1.2676    3.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1383   -2.0868    3.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9381   -0.4575    4.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3796    1.3093    2.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5463    0.1254    2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6345   -3.3035    4.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8913   -2.1642    5.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2728   -2.1553    5.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8278   -2.7154   -0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2111   -2.4908    1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7056   -3.4435    0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0779   -0.9001   -0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455    0.9068    1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1292   -2.7075    2.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5281   -1.5759    2.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6504   -2.4503    1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0633    2.0381    0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5176    2.6779    1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0487    3.0988   -0.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4185    0.7189   -1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2045    0.3316   -2.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4111   -0.7471   -0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7523    1.7174   -0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3870    0.1486   -2.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805    1.5503   -1.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4167   -0.7171   -4.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4838   -2.2578   -3.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8498   -1.1162   -5.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2532   -2.5326   -0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9265   -3.3574   -4.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2898   -3.9283   -3.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0772   -2.1406   -4.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  1
 24 10  1  0
 10 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
 10  9  1  0
  9  8  1  0
  8  6  1  0
  6  7  2  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  9 46  1  0
 46 45  1  0
 45 44  1  0
 44 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 34 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
 42 43  2  0
 33 31  1  0
 31 32  1  1
 31 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  2  0
 31 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 46 47  1  6
 47 48  1  0
 48 49  1  0
 48 50  2  0
 11 21  1  0
 20 15  1  0
 51 46  1  0
 26 24  1  0
 42 44  1  0
 22 70  1  0
 22 71  1  0
 22 72  1  0
 21 69  1  1
 23 73  1  0
 23 74  1  0
 25 75  1  0
 10 62  1  6
 11 63  1  1
 16 64  1  0
 17 65  1  0
 18 66  1  0
 19 67  1  0
 20 68  1  0
  9 61  1  1
  5 59  1  0
  5 60  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
 45 95  1  0
 45 96  1  0
 44 94  1  1
 33 83  1  6
 34 84  1  1
 37 85  1  0
 37 86  1  0
 37 87  1  0
 40 88  1  0
 40 89  1  0
 40 90  1  0
 41 91  1  0
 41 92  1  0
 41 93  1  0
 32 80  1  0
 32 81  1  0
 32 82  1  0
 51100  1  1
 54101  1  0
 54102  1  0
 54103  1  0
 26 76  1  1
 29 77  1  0
 29 78  1  0
 29 79  1  0
 49 97  1  0
 49 98  1  0
 49 99  1  0
M  END


  Mrv1652309122203112D          

 55 59  0  0  1  0            999 V2000
    2.4078   -3.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6874   -3.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8152   -3.0523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5367   -2.8775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1316   -2.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6163   -1.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2086   -2.0654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6768   -0.4442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4344    0.6664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8469    1.3809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6638    1.2660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5475    0.7933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4201    0.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0157    1.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7641    0.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5865    0.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0540   -0.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6989   -1.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8765   -1.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4091   -0.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0255    2.0076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7813    2.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4320    2.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7036    2.1933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0100    3.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0716    2.7236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0179    3.6910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8189    4.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2132    5.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592    5.3470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2466    2.7236    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8741    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146    2.1933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8862    2.5806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3144    3.2813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6761    3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1759    4.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6926    4.7667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2928    2.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5424    2.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5048    1.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6544    1.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9573    0.7558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4714    1.3809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8839    0.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6591    0.3842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0265   -0.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3265   -0.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8725   -1.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4836   -0.7842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7453    1.6055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4799    1.7043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0722    0.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8916    0.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1483    0.0768    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  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  6  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  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  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  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 34 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  2  0  0  0  0
 44 42  1  1  0  0  0
 33 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
  9 46  1  0  0  0  0
 46 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 46 51  1  0  0  0  0
 31 51  1  0  0  0  0
 51 52  1  1  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0322434

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1C[C@@]2(O)[C@H]([C@H]1OC(=O)C1=CC=CC=C1)[C@@H](OC(=O)COC(C)=O)[C@@]1(C[C@@H]3[C@H]([C@H](OC(C)=O)C(C)(C)C3=O)[C@@](C)([C@H]1OC(C)=O)[C@H]2OC(C)=O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H48O16/c1-18-15-38(48)28(29(18)54-33(47)24-13-11-10-12-14-24)32(53-26(45)17-49-19(2)40)39(55-23(6)44)16-25-27(31(50-20(3)41)36(7,8)30(25)46)37(9,34(38)51-21(4)42)35(39)52-22(5)43/h10-14,18,25,27-29,31-32,34-35,48H,15-17H2,1-9H3/t18-,25+,27+,28+,29-,31-,32+,34+,35+,37+,38+,39+/m0/s1

> <INCHI_KEY>
IFVZGQVJBOEHFG-QFPQOYHNSA-N

> <FORMULA>
C39H48O16

> <MOLECULAR_WEIGHT>
772.797

> <EXACT_MASS>
772.294235466

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
77.50867289895382

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3R,4S,5S,7R,8R,9R,10S,11S,14R,16R)-1,8,11,16-tetrakis(acetyloxy)-2-{[2-(acetyloxy)acetyl]oxy}-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0^{3,7}.0^{10,14}]hexadecan-4-yl benzoate

> <JCHEM_LOGP>
2.239901160999998

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.31647412815293

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.396155095449604

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4977467190425298

> <JCHEM_POLAR_SURFACE_AREA>
221.39999999999995

> <JCHEM_REFRACTIVITY>
182.72980000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3R,4S,5S,7R,8R,9R,10S,11S,14R,16R)-1,8,11,16-tetrakis(acetyloxy)-2-{[2-(acetyloxy)acetyl]oxy}-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0^{3,7}.0^{10,14}]hexadecan-4-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       4.495  -7.405   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.016  -5.916   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.388  -5.698   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       6.602  -5.371   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.712  -4.098   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.617  -2.639   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.723  -3.855   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       8.730  -0.829   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.278   1.244   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.048   2.578   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.573   2.363   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      12.222   1.481   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      13.851   1.806   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      14.963   2.962   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      14.493   0.366   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.028   0.488   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.901  -0.781   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.238  -2.172   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.703  -2.293   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.830  -1.024   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.248   3.747   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.658   4.603   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.140   4.817   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.780   4.094   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.352   5.829   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.600   5.084   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.500   6.890   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.129   8.575   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.998   9.733   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.950   9.981   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.060   5.084   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.365   6.470   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.881   4.094   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.521   4.817   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.453   6.125   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.262   7.295   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.328   7.471   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.293   8.898   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.413   3.747   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.012   4.574   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.942   3.027   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.088   2.363   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.787   1.411   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.613   2.578   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.383   1.244   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.830   0.717   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       5.650  -0.470   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       4.343  -1.460   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.495  -2.788   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       2.769  -1.464   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       6.991   2.997   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       8.363   3.181   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       9.468   1.669   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      10.998   1.237   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       9.610   0.143   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                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   46                                                  
CONECT   10    9   11   24                                                  
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                                                       
CONECT   24   23   10   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26   32   33   51                                             
CONECT   32   31                                                            
CONECT   33   31   34   44                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   34   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   33   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45    9   47   51                                             
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   46   31   52                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  118    0
END

View in JSmol

Synonyms

Value	Source
Acetoxyacetate (3S,3as,4R,5R,5ar,7S,8S,8ar,9R,10R,11ar,12R)-3,5,10,12-tetraacetoxy-8-(benzoyloxy)tetradecahydro-5a-hydroxy-2,2,4,7-tetramethyl-4,10-methano-1-oxo-1H-dicyclopenta[a,e]cyclononene-9-yl ester	Generator

Chemical Formula

C₃₉H₄₈O₁₆

Average Mass

772.7970 Da

Monoisotopic Mass

772.29424 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H]1C[C@@]2(O)[C@H]([C@H]1OC(=O)C1=CC=CC=C1)[C@@H](OC(=O)COC(C)=O)[C@@]1(C[C@@H]3[C@H]([C@H](OC(C)=O)C(C)(C)C3=O)[C@@](C)([C@H]1OC(C)=O)[C@H]2OC(C)=O)OC(C)=O

InChI Identifier

InChI=1S/C39H48O16/c1-18-15-38(48)28(29(18)54-33(47)24-13-11-10-12-14-24)32(53-26(45)17-49-19(2)40)39(55-23(6)44)16-25-27(31(50-20(3)41)36(7,8)30(25)46)37(9,34(38)51-21(4)42)35(39)52-22(5)43/h10-14,18,25,27-29,31-32,34-35,48H,15-17H2,1-9H3/t18-,25+,27+,28+,29-,31-,32+,34+,35+,37+,38+,39+/m0/s1

InChI Key

IFVZGQVJBOEHFG-QFPQOYHNSA-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 paralias	LOTUS Database	35616633
Euphorbia segetalis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Monocyclic benzene moiety
Benzenoid
Tertiary alcohol
Cyclic alcohol
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Carbonyl group
Alcohol
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

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

101169008

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2r,3r,4s,5s,7r,8r,9r,10s,11s,14r,16r)-1,8,11,16-tetrakis(acetyloxy)-2-{[2-(acetyloxy)acetyl]oxy}-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate (NP0322434)

MOL for NP0322434 ((1r,2r,3r,4s,5s,7r,8r,9r,10s,11s,14r,16r)-1,8,11,16-tetrakis(acetyloxy)-2-{[2-(acetyloxy)acetyl]oxy}-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate)

3D MOL for NP0322434 ((1r,2r,3r,4s,5s,7r,8r,9r,10s,11s,14r,16r)-1,8,11,16-tetrakis(acetyloxy)-2-{[2-(acetyloxy)acetyl]oxy}-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate)

3D SDF for NP0322434 ((1r,2r,3r,4s,5s,7r,8r,9r,10s,11s,14r,16r)-1,8,11,16-tetrakis(acetyloxy)-2-{[2-(acetyloxy)acetyl]oxy}-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate)

3D-SDF for NP0322434 ((1r,2r,3r,4s,5s,7r,8r,9r,10s,11s,14r,16r)-1,8,11,16-tetrakis(acetyloxy)-2-{[2-(acetyloxy)acetyl]oxy}-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate)

PDB for NP0322434 ((1r,2r,3r,4s,5s,7r,8r,9r,10s,11s,14r,16r)-1,8,11,16-tetrakis(acetyloxy)-2-{[2-(acetyloxy)acetyl]oxy}-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate)

3D PDB for NP0322434 ((1r,2r,3r,4s,5s,7r,8r,9r,10s,11s,14r,16r)-1,8,11,16-tetrakis(acetyloxy)-2-{[2-(acetyloxy)acetyl]oxy}-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate)

SMILES for NP0322434 ((1r,2r,3r,4s,5s,7r,8r,9r,10s,11s,14r,16r)-1,8,11,16-tetrakis(acetyloxy)-2-{[2-(acetyloxy)acetyl]oxy}-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate)

INCHI for NP0322434 ((1r,2r,3r,4s,5s,7r,8r,9r,10s,11s,14r,16r)-1,8,11,16-tetrakis(acetyloxy)-2-{[2-(acetyloxy)acetyl]oxy}-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate)

Structure for NP0322434 ((1r,2r,3r,4s,5s,7r,8r,9r,10s,11s,14r,16r)-1,8,11,16-tetrakis(acetyloxy)-2-{[2-(acetyloxy)acetyl]oxy}-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate)

3D Structure for NP0322434 ((1r,2r,3r,4s,5s,7r,8r,9r,10s,11s,14r,16r)-1,8,11,16-tetrakis(acetyloxy)-2-{[2-(acetyloxy)acetyl]oxy}-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate)