NP-MRD: Showing NP-Card for Cyclolaudenyl palmitate (NP0084658)

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Record Information

Version

2.0

Created at

2022-04-29 05:20:04 UTC

Updated at

2022-04-29 05:20:04 UTC

NP-MRD ID

NP0084658

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cyclolaudenyl palmitate

Description

(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[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. Cyclolaudenyl palmitate is found in Goniophlebium mengtzeense and Zea mays . Based on a literature review very few articles have been published on (1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-6-yl hexadecanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207202D          

 52 56  0  0  1  0            999 V2000
   -2.9441    0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6425    2.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1274    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6425    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4573    1.2660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974    0.6104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3454   -0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7044    0.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9594   -0.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7663   -0.5172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3184    0.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0213   -1.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8282   -1.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4692   -1.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441    3.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303    4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303    4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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
  2  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  1  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  3 17  1  6  0  0  0
  3 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 29 45  2  0  0  0  0
 27 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 22 48  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  0  0  0  0
 18 50  1  0  0  0  0
 50 49  1  1  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
  2 52  1  0  0  0  0
M  END

     RDKit          3D

131135  0  0  0  0  0  0  0  0999 V2000
   13.3231   -1.9435   -0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9059   -0.9254    0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8618    0.1681    0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5220   -0.8150    0.7299 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4621   -0.7720    2.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7567    0.3038    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2817    0.2603    0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5216    1.3799   -0.2425 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8846    1.5592   -1.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0786    1.4350    0.0499 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5978    2.8259   -0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3958    2.5303   -1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559    1.3136   -0.6537 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2682    1.6471    0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559    0.5451   -1.4588 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7422    1.4879   -1.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501    0.7756   -2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0675   -0.0037   -0.9327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3181   -0.5746   -1.0061 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4167   -1.7690   -1.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3307    0.4429   -1.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6372   -1.0229    0.4297 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9892   -1.3085    0.5861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8162   -0.6195    1.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3153    0.3055    2.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2573   -0.9301    1.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8794   -0.0055    2.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3288   -0.3612    2.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0829   -0.2267    1.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0471    1.1427    0.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5960    1.5527   -0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9697    1.4452   -0.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7301    0.2571   -1.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9688   -0.8335   -0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8805   -1.9239   -0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2191   -1.3907   -1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9717   -0.8064   -0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3228   -0.2731   -0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9884    0.2854    0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1516    1.3959    1.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2417   -2.1981    0.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7025   -1.8405    0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0725   -1.0329   -0.6004 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7485   -1.7177   -1.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -0.7071   -0.7880 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4811   -1.3407    0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6558   -0.5765    0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1358    0.4736   -0.4820 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4610   -0.2682   -1.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3464   -1.9690   -0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6930   -2.7631   -0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8610   -0.0485    0.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4295    1.1127    0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9745    0.2246    1.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9920   -1.7627    0.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4903   -0.9840    2.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1397    0.2207    2.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8184   -1.5624    2.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8413    0.1384   -1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2202    1.2692    0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2539    0.4875    1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9335   -0.7439    0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9424    2.3142    0.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7537    2.2602   -1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2327    0.6167   -2.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0507    2.0273   -2.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9877    1.4486    1.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3707    3.4012   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2015    3.4190    0.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6385    3.3507   -1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854    2.4154   -2.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262    2.5617    0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995    0.8064    1.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0156    1.8559    1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3500    0.3017   -2.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0087    2.0890   -2.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5041    2.2198   -1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4826    0.2143   -3.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921    1.5977   -2.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0467    0.7372   -0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3841   -2.2756   -1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4090   -2.4768   -1.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4970   -1.4197   -2.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3406   -0.0147   -1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2718    0.4539   -2.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082    1.4320   -1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3065   -0.1795    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7574   -0.6762    0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4607   -1.9823    1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4247   -0.1726    3.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7763    1.0623    2.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8308    0.2637    3.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3817   -1.4525    2.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8155   -1.0390    0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1560   -0.4083    1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4820    1.8321    1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9471    1.5063    0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8874    1.1669   -1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3331    2.6992   -0.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1626    2.2102   -1.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6196    2.0368   -0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7314    0.5965   -1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2344   -0.1765   -2.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9983   -1.4232   -0.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2902   -0.5790    0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9870   -2.7049   -0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3758   -2.3304   -1.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8280   -2.2771   -1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292207202D          

 52 56  0  0  1  0            999 V2000
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    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303    4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8605    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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
  2  6  1  0  0  0  0
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  6  8  1  1  0  0  0
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 14 16  2  0  0  0  0
  3 17  1  6  0  0  0
  3 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
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 27 28  1  1  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 29 45  2  0  0  0  0
 27 46  1  0  0  0  0
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 47 48  1  0  0  0  0
 22 48  1  0  0  0  0
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 48 50  1  0  0  0  0
 18 50  1  0  0  0  0
 50 49  1  1  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
  2 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0084658

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@]4([H])[C@]5(C[C@@]35CC[C@]12C)CC[C@H](OC(=O)CCCCCCCCCCCCCCC)C4(C)C)[C@H](C)CC[C@H](C)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C47H82O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-42(48)49-41-29-31-46-34-47(46)33-32-44(8)38(37(5)25-24-36(4)35(2)3)28-30-45(44,9)40(47)27-26-39(46)43(41,6)7/h36-41H,2,10-34H2,1,3-9H3/t36-,37+,38+,39-,40-,41-,44+,45-,46+,47-/m0/s1

> <INCHI_KEY>
JRXHHEVIGCDJBO-RIPPWFKASA-N

> <FORMULA>
C47H82O2

> <MOLECULAR_WEIGHT>
679.171

> <EXACT_MASS>
678.63148188

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
91.24215920179296

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

> <ALOGPS_LOGP>
10.61

> <JCHEM_LOGP>
14.813669048333331

> <ALOGPS_LOGS>
-7.60

> <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>
209.10069999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      -5.496   1.548   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.799   5.096   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.705   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.799   2.604   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0      -8.320   2.363   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      -7.275   1.139   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.245  -0.005   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.782   0.819   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.257  -0.645   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.764  -0.966   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -11.794   0.179   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -11.240  -2.430   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.746  -2.750   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.209  -3.575   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.496   6.152   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0      -2.667   6.160   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0       0.000   6.160   0.000  0.00  0.00           H+0
HETATM   24  C   UNK     0       0.000   7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.990   8.880   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.990   8.880   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.667   7.700   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002   7.700   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.669   7.700   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.337   7.700   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.670   6.930   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.004   7.700   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.672   7.700   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.005   6.930   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      21.339   7.700   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      22.673   6.930   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      24.006   7.700   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       4.001   5.390   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6   52                                             
CONECT    3    2    4   17   18                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    2    7    8                                             
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    3                                                            
CONECT   18    3   19   20   50                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   48                                             
CONECT   23   22                                                            
CONECT   24   22   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28   46                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   45                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   29                                                            
CONECT   46   27   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   22   49   50                                             
CONECT   49   48   50                                                       
CONECT   50   48   18   49   51                                             
CONECT   51   50   52                                                       
CONECT   52   51    2                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  112    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₄₇H₈₂O₂

Average Mass

679.1710 Da

Monoisotopic Mass

678.63148 Da

IUPAC Name

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

CAS Registry Number

Not Available

SMILES

[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@]4([H])[C@]5(C[C@@]35CC[C@]12C)CC[C@H](OC(=O)CCCCCCCCCCCCCCC)C4(C)C)[C@H](C)CC[C@H](C)C(C)=C

InChI Identifier

InChI=1S/C47H82O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-42(48)49-41-29-31-46-34-47(46)33-32-44(8)38(37(5)25-24-36(4)35(2)3)28-30-45(44,9)40(47)27-26-39(46)43(41,6)7/h36-41H,2,10-34H2,1,3-9H3/t36-,37+,38+,39-,40-,41-,44+,45-,46+,47-/m0/s1

InChI Key

JRXHHEVIGCDJBO-RIPPWFKASA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Zea mays L.	Plant	KNApSAcK

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	10.61	ALOGPS
logP	14.81	ChemAxon
logS	-7.6	ALOGPS
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	21	ChemAxon
Refractivity	209.1 m³·mol⁻¹	ChemAxon
Polarizability	91.24 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

C00054185

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

162916872

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Cyclolaudenyl palmitate (NP0084658)

MOL for NP0084658 (Cyclolaudenyl palmitate)

3D MOL for NP0084658 (Cyclolaudenyl palmitate)

3D SDF for NP0084658 (Cyclolaudenyl palmitate)

3D-SDF for NP0084658 (Cyclolaudenyl palmitate)

PDB for NP0084658 (Cyclolaudenyl palmitate)

3D PDB for NP0084658 (Cyclolaudenyl palmitate)

SMILES for NP0084658 (Cyclolaudenyl palmitate)

INCHI for NP0084658 (Cyclolaudenyl palmitate)

Structure for NP0084658 (Cyclolaudenyl palmitate)

3D Structure for NP0084658 (Cyclolaudenyl palmitate)