NP-MRD: Showing NP-Card for (1s,3r,6s,8r,11s,12s,15r,16r)-7,7,12,16-tetramethyl-15-[(2r)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl hexadecanoate (NP0282794)

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Record Information

Version

2.0

Created at

2022-09-09 09:46:29 UTC

Updated at

2022-09-09 09:46:30 UTC

NP-MRD ID

NP0282794

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3r,6s,8r,11s,12s,15r,16r)-7,7,12,16-tetramethyl-15-[(2r)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl hexadecanoate

Description

(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-6-yl hexadecanoate belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. (1s,3r,6s,8r,11s,12s,15r,16r)-7,7,12,16-tetramethyl-15-[(2r)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl hexadecanoate is found in Goniophlebium mengtzeense and Solidago canadensis. Based on a literature review very few articles have been published on (1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-6-yl hexadecanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092211462D          

 48 52  0  0  1  0            999 V2000
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.2920   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.7210   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.4354   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.9036   -3.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7630   -4.6770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.5700   -4.5055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.1220   -5.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8249   -3.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6319   -3.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8868   -2.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6938   -2.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9487   -1.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2458   -3.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4274   -5.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6070   -5.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.7680   -5.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.0065   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.5775   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1404   -3.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7530   -2.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 24 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 29 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 27 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 24 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 45 44  1  1  0  0  0
 22 45  1  0  0  0  0
 45 46  1  0  0  0  0
 19 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
M  END

     RDKit          3D

128132  0  0  0  0  0  0  0  0999 V2000
   12.1707    2.1661    2.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0219    1.3009    1.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3883    1.0669    0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2981    0.2041   -0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8795   -0.1224   -1.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6786   -0.9402   -2.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3377   -0.5054   -1.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8608    0.8098   -2.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4773    1.0949   -1.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4758    0.0498   -2.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    0.3668   -1.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0153    0.4683   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4264   -0.7071    0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7662   -2.0037    0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4021   -2.2343    1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2790   -1.5974    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3016   -0.8589   -0.4928 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9622   -1.8043    1.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8350   -1.2199    0.4274 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0416   -2.3627   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4076   -1.8775   -0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0552   -1.0344    0.5817 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7603   -1.7057    1.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4928   -0.8783    0.5769 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2690   -1.6097   -0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7609   -1.4398   -0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2689   -0.2099    0.2326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5483   -0.5655    1.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3786    0.5350   -0.4236 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7547    0.2883    0.0709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1383   -1.1543   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8365    1.1358   -0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1526    0.7014    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3096    1.4443   -0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2837    0.7679   -1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1825   -0.7151   -1.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4622    1.4892   -1.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0031    2.0014   -0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8807    2.0692    0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1455    0.8153    0.1592 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5820    1.0375   -1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0891    0.3820    1.0969 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0998    1.5206    1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7966    1.1031    1.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1769    0.0990    0.8970 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1382   -0.3642    1.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044   -1.1647    2.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0037    0.8356    1.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3369    3.2160    2.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0992    1.9114    2.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5376    2.0225    3.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0343    1.7032    1.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0802    0.2875    2.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3173    2.0995   -0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3830    0.6925    0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3102    0.7207   -0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4713   -0.7743    0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8599    0.8290   -2.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7845   -0.6696   -2.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8273   -1.9755   -1.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6039   -1.2095   -3.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0947   -0.6851   -0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6195   -1.2738   -2.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5136    1.6198   -1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8389    0.8452   -3.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6128    1.2016   -0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1513    2.0688   -2.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3996    0.0068   -3.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7545   -0.9788   -1.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3270   -0.2558   -2.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8821    1.4151   -1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0400    0.9382    0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7909    1.2869    0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4315   -0.3647    1.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5629   -0.8101    0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4306   -2.7270    1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9108   -2.4715   -0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629   -3.3561    1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2979   -1.9801    2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493   -0.5921   -0.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1175   -3.1553    0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4470   -2.7793   -0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3827   -1.3227   -1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0436   -2.7762   -0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9084   -2.8119    1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8013   -1.3314    2.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0623   -2.7140   -0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9197   -1.4695   -1.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1860   -1.5614   -1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1964   -2.3253    0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5429    0.2838    2.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7861   -1.3493    1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4938   -1.1438    1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3422    0.2061   -1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8751    0.5846    1.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8604   -1.2406   -1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6181   -1.5886    0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3200   -1.8224   -0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7097    2.1830   -0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8827    1.0126   -1.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3055   -0.3784    0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1194    0.9884    1.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3652    2.5321   -0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2615   -0.9686   -1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0866   -1.0854   -1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1972   -1.1729   -0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2880    0.8018   -1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0966    1.9996   -2.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8487    2.2693   -0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8162    2.6983   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6398    2.3029   -1.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2815    2.0924    1.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2171    2.9297    0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6169    2.1353   -1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0800    0.5324   -2.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4688    0.8401   -1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5261    0.2421    2.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9369    2.0750    0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5578    2.2671    1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9950    0.6627    2.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1410    1.9885    1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9646    0.6689   -0.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0545   -1.2382    3.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3092   -2.2014    2.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5763   -0.6439    3.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9121    1.6481    1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0609    0.4869    1.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7218    1.2307    2.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
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  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 21  1  6
 22 23  1  0
 24 23  1  1
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  1
 27 29  1  0
 29 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  6
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  3
 35 36  1  0
 35 37  1  0
 46 19  1  0
 24 22  1  0
 42 24  1  0
 45 22  1  0
 40 27  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  0
  5 59  1  0
  6 60  1  0
  6 61  1  0
  7 62  1  0
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  8 65  1  0
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 12 72  1  0
 12 73  1  0
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 15 79  1  0
 19 80  1  6
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 20 82  1  0
 21 83  1  0
 21 84  1  0
 23 85  1  0
 23 86  1  0
 25 87  1  0
 25 88  1  0
 26 89  1  0
 26 90  1  0
 28 91  1  0
 28 92  1  0
 28 93  1  0
 29 94  1  6
 38110  1  0
 38111  1  0
 39112  1  0
 39113  1  0
 41114  1  0
 41115  1  0
 41116  1  0
 42117  1  1
 43118  1  0
 43119  1  0
 44120  1  0
 44121  1  0
 45122  1  6
 47123  1  0
 47124  1  0
 47125  1  0
 48126  1  0
 48127  1  0
 48128  1  0
 30 95  1  1
 31 96  1  0
 31 97  1  0
 31 98  1  0
 32 99  1  0
 32100  1  0
 33101  1  0
 33102  1  0
 34103  1  0
 36104  1  0
 36105  1  0
 36106  1  0
 37107  1  0
 37108  1  0
 37109  1  0
M  END


  Mrv1652309092211462D          

 48 52  0  0  1  0            999 V2000
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.2920   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.7210   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.4354   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.9036   -3.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7630   -4.6770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.5700   -4.5055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.1220   -5.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8249   -3.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6319   -3.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8868   -2.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6938   -2.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9487   -1.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2458   -3.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4274   -5.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6070   -5.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.7680   -5.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.0065   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.5775   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1404   -3.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7530   -2.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 24 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 29 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 27 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 24 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 45 44  1  1  0  0  0
 22 45  1  0  0  0  0
 45 46  1  0  0  0  0
 19 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0282794

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]23C[C@]22CC[C@]4(C)[C@H](CC[C@@]4(C)[C@@H]2CC[C@H]3C1(C)C)[C@H](C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C46H80O2/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-25-41(47)48-40-29-31-45-34-46(45)33-32-43(7)37(36(4)24-22-23-35(2)3)28-30-44(43,8)39(46)27-26-38(45)42(40,5)6/h23,36-40H,9-22,24-34H2,1-8H3/t36-,37-,38+,39+,40+,43-,44+,45-,46+/m1/s1

> <INCHI_KEY>
HEGKDSCDQVWLCL-HSHQTBGQSA-N

> <FORMULA>
C46H80O2

> <MOLECULAR_WEIGHT>
665.144

> <EXACT_MASS>
664.615831816

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
89.37273023643226

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl hexadecanoate

> <JCHEM_LOGP>
14.468716281666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.042705194714955

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
205.62460000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl hexadecanoate

> <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      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.673  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.006  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.340  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.674  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.007  -3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.341  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      30.675  -3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      32.008  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      33.342  -3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      34.676  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      36.009  -3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      37.343  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      38.677  -3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      40.010  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      41.344  -3.850   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      41.344  -5.390   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      42.678  -3.080   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      44.011  -3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      45.345  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      46.679  -3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      46.679  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      48.012  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      48.012  -6.160   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      49.346  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      50.680  -6.160   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      50.680  -7.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      52.087  -7.074   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      51.824  -8.730   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      53.331  -8.410   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      54.361  -9.555   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      53.806  -6.946   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      55.313  -6.625   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      55.789  -5.161   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      57.295  -4.841   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      57.771  -3.376   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      58.326  -5.985   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      51.198 -10.137   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      49.666  -9.976   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      49.346  -8.470   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      48.100  -9.375   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      48.012  -7.700   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      46.679  -8.470   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      45.345  -7.700   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      45.345  -6.160   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      44.011  -5.390   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      43.195  -6.696   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      42.472  -5.444   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   46                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   45                                             
CONECT   23   22   24                                                       
CONECT   24   23   22   25   42                                             
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29   40                                             
CONECT   28   27                                                            
CONECT   29   27   30   38                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   29   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   27   41   42                                             
CONECT   41   40                                                            
CONECT   42   40   24   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   22   46                                                  
CONECT   46   45   19   47   48                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

View in JSmol

Synonyms

Value	Source
(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-Tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.0,.0,.0,]octadecan-6-yl hexadecanoic acid	Generator

Chemical Formula

C₄₆H₈₀O₂

Average Mass

665.1440 Da

Monoisotopic Mass

664.61583 Da

IUPAC Name

(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl hexadecanoate

Traditional Name

(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl hexadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]23C[C@]22CC[C@]4(C)[C@H](CC[C@@]4(C)[C@@H]2CC[C@H]3C1(C)C)[C@H](C)CCC=C(C)C

InChI Identifier

InChI=1S/C46H80O2/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-25-41(47)48-40-29-31-45-34-46(45)33-32-43(7)37(36(4)24-22-23-35(2)3)28-30-44(43,8)39(46)27-26-38(45)42(40,5)6/h23,36-40H,9-22,24-34H2,1-8H3/t36-,37-,38+,39+,40+,43-,44+,45-,46+/m1/s1

InChI Key

HEGKDSCDQVWLCL-HSHQTBGQSA-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
Goniophlebium mengtzeense	LOTUS Database	35616633
Solidago canadensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Triterpenoid
Steroid ester
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
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	14.47	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	205.62 m³·mol⁻¹	ChemAxon
Polarizability	89.37 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

163056993

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,3r,6s,8r,11s,12s,15r,16r)-7,7,12,16-tetramethyl-15-[(2r)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl hexadecanoate (NP0282794)

MOL for NP0282794 ((1s,3r,6s,8r,11s,12s,15r,16r)-7,7,12,16-tetramethyl-15-[(2r)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl hexadecanoate)

3D MOL for NP0282794 ((1s,3r,6s,8r,11s,12s,15r,16r)-7,7,12,16-tetramethyl-15-[(2r)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl hexadecanoate)

3D SDF for NP0282794 ((1s,3r,6s,8r,11s,12s,15r,16r)-7,7,12,16-tetramethyl-15-[(2r)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl hexadecanoate)

3D-SDF for NP0282794 ((1s,3r,6s,8r,11s,12s,15r,16r)-7,7,12,16-tetramethyl-15-[(2r)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl hexadecanoate)

PDB for NP0282794 ((1s,3r,6s,8r,11s,12s,15r,16r)-7,7,12,16-tetramethyl-15-[(2r)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl hexadecanoate)

3D PDB for NP0282794 ((1s,3r,6s,8r,11s,12s,15r,16r)-7,7,12,16-tetramethyl-15-[(2r)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl hexadecanoate)

SMILES for NP0282794 ((1s,3r,6s,8r,11s,12s,15r,16r)-7,7,12,16-tetramethyl-15-[(2r)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl hexadecanoate)

INCHI for NP0282794 ((1s,3r,6s,8r,11s,12s,15r,16r)-7,7,12,16-tetramethyl-15-[(2r)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl hexadecanoate)

Structure for NP0282794 ((1s,3r,6s,8r,11s,12s,15r,16r)-7,7,12,16-tetramethyl-15-[(2r)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl hexadecanoate)

3D Structure for NP0282794 ((1s,3r,6s,8r,11s,12s,15r,16r)-7,7,12,16-tetramethyl-15-[(2r)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl hexadecanoate)