NP-MRD: Showing NP-Card for (1s,3r,6s,8r,11s,12s,15r,16r)-7,7,12,16-tetramethyl-15-[(2r)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (9z,12z)-octadeca-9,12-dienoate (NP0224023)

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Record Information

Version

2.0

Created at

2022-09-06 02:16:37 UTC

Updated at

2022-09-06 02:16:37 UTC

NP-MRD ID

NP0224023

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-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (9z,12z)-octadeca-9,12-dienoate

Description

(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-6-yl (9Z,12Z)-octadeca-9,12-dienoate 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-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (9z,12z)-octadeca-9,12-dienoate is found in Goniophlebium mengtzeense. 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-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-6-yl (9Z,12Z)-octadeca-9,12-dienoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062204162D          

 51 55  0  0  1  0            999 V2000
   -2.2413   -2.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0483   -2.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6004   -1.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3454   -0.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974   -0.2146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7044   -0.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6425    0.5701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1274    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6425    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9441    2.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    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
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303    3.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303    3.9320    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
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    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    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 C   0  0  0  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
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9441    0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3033   -3.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -3.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1102   -3.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  7  5  1  1  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  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 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  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 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
 19 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 15 42  1  0  0  0  0
 42 43  1  1  0  0  0
 44 43  1  1  0  0  0
 12 44  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
  7 47  1  0  0  0  0
 10 47  1  0  0  0  0
 47 48  1  1  0  0  0
  2 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
M  END

     RDKit          3D

133137  0  0  0  0  0  0  0  0999 V2000
  -12.3461    2.0028   -0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2107    2.3724   -0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7438    1.4259    0.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5958    0.5533    0.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2024    1.1000    0.4673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8364    2.0299    1.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2251   -0.0793    0.4000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6191   -0.9577   -0.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3303   -1.2279   -1.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3153   -1.1125   -0.4184 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5757   -2.2572    0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9105   -1.0281   -0.9244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4449   -2.4507   -1.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0184   -2.3513   -1.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2223   -1.9501   -0.4815 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2533   -2.1810   -0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5680   -3.5973   -0.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9138   -1.2444   -1.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969   -1.9530    0.8176 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1109   -2.4390    0.8350 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4396   -3.6179    1.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251   -4.1386    2.1222 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501   -4.2200    1.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9011   -3.4670    1.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7304   -3.2590   -0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8073   -2.5857   -1.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2177   -1.2068   -0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7853   -0.8585    0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0609   -1.6847    0.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5878   -1.3582    2.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7397   -0.8955    2.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8629   -0.5663    1.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8270   -0.8001    0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8772    0.1669   -0.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9725    1.5957   -0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2532    2.1646   -1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4317    3.6143   -0.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3141    4.4354   -1.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5461    5.9057   -1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200   -0.5238    1.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8585   -0.2483    1.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5767   -0.5862   -0.0232 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8586    0.5149   -0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9928   -0.1964   -0.1599 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5411    0.6530    0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9407    0.4819    1.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8183    0.2186    0.1666 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5886    1.3161   -0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7288    3.7209   -0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8231    4.6276    0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3907    3.8672   -1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8615    1.0842   -0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7191    2.6824   -1.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7162    2.0278    1.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6252    0.7178    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7568   -0.2554   -0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4910   -0.1332    1.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1361    1.6249   -0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4925    1.4235    2.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7798    2.5205    2.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0852    2.7781    1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3577   -0.6028    1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2408   -0.3474   -1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1674   -1.8513   -0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3185   -2.2482   -1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0958   -0.4503   -2.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3238   -3.2324    0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0252   -2.2242    1.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6515   -2.3626    0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0034   -0.6099   -1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0309   -2.9367   -1.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3409   -3.0506   -0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296   -1.6471   -2.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7280   -3.3978   -1.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5662   -2.6645    0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3859   -3.8333   -2.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404   -4.3089   -0.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6507   -3.7734   -0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9392   -1.6986   -2.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507   -0.2330   -1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9784   -1.1218   -1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1084   -2.5755    1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8099   -5.2641    1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0028   -4.3149    2.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048   -4.1270    1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9759   -2.5302    1.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7789   -2.6991   -0.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793   -4.2686   -0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7379   -3.2504   -1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5624   -2.6066   -2.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3888   -0.4665   -1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9924   -0.9249   -1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1294   -0.7298    1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2582    0.1922    0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6646   -1.6558   -0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6796   -2.7569    0.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8903   -1.5322    2.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9502   -0.7025    3.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7638   -1.2325    1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2808    0.4571    1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8078   -1.8503   -0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
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 51133  1  0
M  END


  Mrv1652309062204162D          

 51 55  0  0  1  0            999 V2000
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   -2.7512   -3.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  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  1  0  0  0
  7  5  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 15 42  1  0  0  0  0
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 44 43  1  1  0  0  0
 12 44  1  0  0  0  0
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 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
  7 47  1  0  0  0  0
 10 47  1  0  0  0  0
 47 48  1  1  0  0  0
  2 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0224023

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC\C=C/C\C=C/CCCCCCCC(=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)C

> <INCHI_IDENTIFIER>
InChI=1S/C49H82O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-44(50)51-43-31-33-48-36-49(48)35-34-46(8)40(39(5)27-26-38(4)37(2)3)30-32-47(46,9)42(49)29-28-41(48)45(43,6)7/h14-15,17-18,37,39-43H,4,10-13,16,19-36H2,1-3,5-9H3/b15-14-,18-17-/t39-,40-,41+,42+,43+,46-,47+,48-,49+/m1/s1

> <INCHI_KEY>
GWRJSZMEESKPDA-MIBRNHLPSA-N

> <FORMULA>
C49H82O2

> <MOLECULAR_WEIGHT>
703.193

> <EXACT_MASS>
702.63148188

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
92.91460736837502

> <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-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl (9Z,12Z)-octadeca-9,12-dienoate

> <JCHEM_LOGP>
14.978963064999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.042705194715022

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
220.5359

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl (9Z,12Z)-octadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.184  -3.834   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.690  -4.154   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.721  -3.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.245  -1.545   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.275  -0.401   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.782  -0.721   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.799   1.064   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.705   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.799   3.556   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.496   4.612   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.990   7.340   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.990   7.340   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.003   5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.670   5.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.004   7.700   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.338   8.470   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.338  10.010   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.004  10.780   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.004  12.320   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.670  13.090   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.670  14.630   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.337  15.400   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.496   0.008   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.166  -5.619   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.136  -6.763   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -7.672  -5.939   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   49                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   47                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   47                                             
CONECT   11   10                                                            
CONECT   12   10   13   44                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   42                                                  
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   20   40                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
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                                                            
CONECT   40   19   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   15   43   44                                             
CONECT   43   42   44                                                       
CONECT   44   43   12   42   45                                             
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46    7   10   48                                             
CONECT   48   47                                                            
CONECT   49    2   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  110    0
END

View in JSmol

Synonyms

Value	Source
(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-Tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0,.0,.0,]octadecan-6-yl (9Z,12Z)-octadeca-9,12-dienoic acid	Generator

Chemical Formula

C₄₉H₈₂O₂

Average Mass

703.1930 Da

Monoisotopic Mass

702.63148 Da

IUPAC Name

(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl (9Z,12Z)-octadeca-9,12-dienoate

Traditional Name

(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl (9Z,12Z)-octadeca-9,12-dienoate

CAS Registry Number

Not Available

SMILES

CCCCC\C=C/C\C=C/CCCCCCCC(=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)C

InChI Identifier

InChI=1S/C49H82O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-44(50)51-43-31-33-48-36-49(48)35-34-46(8)40(39(5)27-26-38(4)37(2)3)30-32-47(46,9)42(49)29-28-41(48)45(43,6)7/h14-15,17-18,37,39-43H,4,10-13,16,19-36H2,1-3,5-9H3/b15-14-,18-17-/t39-,40-,41+,42+,43+,46-,47+,48-,49+/m1/s1

InChI Key

GWRJSZMEESKPDA-MIBRNHLPSA-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

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
Octadecanoid
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
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	14.98	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	21	ChemAxon
Refractivity	220.54 m³·mol⁻¹	ChemAxon
Polarizability	92.91 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

163009136

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-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (9z,12z)-octadeca-9,12-dienoate (NP0224023)

MOL for NP0224023 ((1s,3r,6s,8r,11s,12s,15r,16r)-7,7,12,16-tetramethyl-15-[(2r)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (9z,12z)-octadeca-9,12-dienoate)

3D MOL for NP0224023 ((1s,3r,6s,8r,11s,12s,15r,16r)-7,7,12,16-tetramethyl-15-[(2r)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (9z,12z)-octadeca-9,12-dienoate)

3D SDF for NP0224023 ((1s,3r,6s,8r,11s,12s,15r,16r)-7,7,12,16-tetramethyl-15-[(2r)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (9z,12z)-octadeca-9,12-dienoate)

3D-SDF for NP0224023 ((1s,3r,6s,8r,11s,12s,15r,16r)-7,7,12,16-tetramethyl-15-[(2r)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (9z,12z)-octadeca-9,12-dienoate)

PDB for NP0224023 ((1s,3r,6s,8r,11s,12s,15r,16r)-7,7,12,16-tetramethyl-15-[(2r)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (9z,12z)-octadeca-9,12-dienoate)

3D PDB for NP0224023 ((1s,3r,6s,8r,11s,12s,15r,16r)-7,7,12,16-tetramethyl-15-[(2r)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (9z,12z)-octadeca-9,12-dienoate)

SMILES for NP0224023 ((1s,3r,6s,8r,11s,12s,15r,16r)-7,7,12,16-tetramethyl-15-[(2r)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (9z,12z)-octadeca-9,12-dienoate)

INCHI for NP0224023 ((1s,3r,6s,8r,11s,12s,15r,16r)-7,7,12,16-tetramethyl-15-[(2r)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (9z,12z)-octadeca-9,12-dienoate)

Structure for NP0224023 ((1s,3r,6s,8r,11s,12s,15r,16r)-7,7,12,16-tetramethyl-15-[(2r)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (9z,12z)-octadeca-9,12-dienoate)

3D Structure for NP0224023 ((1s,3r,6s,8r,11s,12s,15r,16r)-7,7,12,16-tetramethyl-15-[(2r)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (9z,12z)-octadeca-9,12-dienoate)