NP-MRD: Showing NP-Card for 7-hydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl icosanoate (NP0213704)

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Record Information

Version

1.0

Created at

2022-09-05 12:45:59 UTC

Updated at

2022-09-05 12:45:59 UTC

NP-MRD ID

NP0213704

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-hydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl icosanoate

Description

20-Hydroxy-1,2,9,14-tetramethyl-18-methylidene-6-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosan-17-yl icosanoate belongs to the class of organic compounds known as hydroxysteroids. Hydroxysteroids are compounds containing an steroid backbone, with at least one hydrogen substituted by a hydroxyl group. 7-hydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl icosanoate is found in Harpullia arborea. 20-Hydroxy-1,2,9,14-tetramethyl-18-methylidene-6-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosan-17-yl icosanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251504132D          

 52 56  0  0  0  0            999 V2000
   16.4328   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -3.3000    0.0000 C   0  0  0  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
   24.2920   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   -3.3000    0.0000 C   0  0  0  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
   27.8644   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1512   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8657   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8657   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5801   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5801   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2946   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0091   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0091   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7235   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8098   -4.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5082   -5.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9931   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5082   -6.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7235   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0091   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2946   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2946   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5801   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5801   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0952   -6.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8657   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1512   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.1512   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7631   -7.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5701   -7.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2111   -8.2527    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  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 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
 26 28  1  0  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
 32 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
 32 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
 31 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 28 42  1  0  0  0  0
 42 43  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
 45 47  1  0  0  0  0
 26 47  1  0  0  0  0
 47 48  1  0  0  0  0
 23 48  1  0  0  0  0
 48 49  2  0  0  0  0
 36 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
M  END

     RDKit          3D

136140  0  0  0  0  0  0  0  0999 V2000
  -11.9881    0.6117    0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5751    0.4498   -0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5943    0.6541   -1.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2391    0.0948   -0.9864 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6537    1.0819   -1.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2632    1.4212   -1.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2865    1.0606   -0.0712 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0841    2.2051    0.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9452    0.9383    0.5931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8515    1.5716   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6598    0.7904   -0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3687   -0.4853    0.1292 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8841   -0.6768    0.3111 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5365   -2.1818    0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1659   -0.3306   -0.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6820   -0.3352   -0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1035    0.3816    0.2548 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8779   -0.4012    0.9356 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922    0.0094    0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4829    1.0388    0.2550 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2909   -0.7243    1.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6008   -0.1366    1.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7410   -0.8185    1.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7513   -2.2823    1.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8887   -2.7109    0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1599   -2.2855   -0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2417   -2.7851   -1.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1410   -2.2568   -2.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1337   -0.7446   -2.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4101   -0.2701   -3.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3721    1.2214   -3.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3042    1.9393   -2.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5575    1.6427   -1.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4114    2.4122   -0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6038    2.2326    0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8462    0.8063    0.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0332    0.6374    1.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2658    1.1399    1.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5494    0.4022   -0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1279    0.8156    1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8880    1.9283    1.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3443    0.0271    1.5190 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3263    0.7265    2.3545 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5353    2.0650    2.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6552    0.0437    2.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1778   -0.7131    1.3746 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1916   -2.2114    1.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6310   -0.4589    1.0314 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4094   -0.7781    2.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0275   -1.4149   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5086   -1.4399   -0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1932   -0.1307    0.0658 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.0467    0.8887    0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3861    0.5018    1.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3793   -0.1014   -1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9351    1.6909   -1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1765    0.4825   -2.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3525   -0.8601   -1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6559    0.6993   -3.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3446    1.9600   -1.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1410    2.5099   -1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5708    0.8273   -2.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3864    1.8862    1.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9185    2.5460   -0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3368    3.0216    0.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0510    1.4985    1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2959    1.9767   -1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5530    2.5520    0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8088    1.5254   -0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6935    0.5435   -1.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6375   -1.3750   -0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4076   -2.1899    0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6477   -2.5436    1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9207   -2.7795   -0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5419    0.5329   -1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3829   -1.1656   -1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3462    0.2009   -1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2505   -1.3545   -1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4056    1.2887   -0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1793   -0.7584    2.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2483   -1.7639    1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6468   -0.3327    0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5596    0.9512    1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5380   -0.6805    2.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6689   -0.2996    1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -2.7128    2.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083   -2.7219    2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8065   -3.8321    0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0363   -2.3479   -0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3550   -1.2155   -0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9967   -2.7915    0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2499   -2.6147   -2.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1187   -3.8947   -1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1741   -2.5843   -2.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2080   -2.6668   -3.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2910   -0.4769   -3.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9932   -0.2445   -1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3233   -0.5619   -3.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4878   -0.7182   -4.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4438    1.4487   -4.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2104    1.5815   -4.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4259    1.7249   -1.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    3.0426   -2.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4476    1.9444   -2.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5832    0.5707   -1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004251504132D          

 52 56  0  0  0  0            999 V2000
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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 28 42  1  0  0  0  0
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 26 47  1  0  0  0  0
 47 48  1  0  0  0  0
 23 48  1  0  0  0  0
 48 49  2  0  0  0  0
 36 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0213704

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4C5(C)CCC(C5CCC4(C)C3(C)CC(O)C2C1=C)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C49H84O3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-44(51)52-41-31-33-47(6)43-28-27-42-46(5)32-29-38(36(2)3)39(46)30-34-48(42,7)49(43,8)35-40(50)45(47)37(41)4/h38-43,45,50H,2,4,9-35H2,1,3,5-8H3

> <INCHI_KEY>
QMNQAFGJFOAKMH-UHFFFAOYSA-N

> <FORMULA>
C49H84O3

> <MOLECULAR_WEIGHT>
721.208

> <EXACT_MASS>
720.642046565

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
95.10274215073281

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
20-hydroxy-1,2,9,14-tetramethyl-18-methylidene-6-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-17-yl icosanoate

> <ALOGPS_LOGP>
10.05

> <JCHEM_LOGP>
14.190917315333333

> <ALOGPS_LOGS>
-7.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.846570298631455

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8659101513786007

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
219.79860000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.61e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
20-hydroxy-1,2,9,14-tetramethyl-18-methylidene-6-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-17-yl icosanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      30.675  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      32.008  -6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      33.342  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      34.676  -6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      36.009  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      37.343  -6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      38.677  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      40.010  -6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      41.344  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      42.678  -6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      44.011  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      45.345  -6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      46.679  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      48.012  -6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      49.346  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      50.680  -6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      52.013  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      53.347  -6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      54.681  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      56.015  -6.160   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      56.015  -7.700   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      57.348  -5.390   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      58.682  -6.160   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      60.016  -5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      61.349  -6.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      61.349  -7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      62.683  -6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      62.683  -8.470   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      64.017  -7.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      65.350  -8.470   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      65.350 -10.010   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      66.684 -10.780   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      66.845  -9.248   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      68.149 -10.304   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      69.054 -11.550   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      68.149 -12.796   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      66.684 -12.320   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      65.350 -13.090   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      64.017 -12.320   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      64.017 -10.780   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      62.683 -11.550   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      62.683 -10.010   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      61.778 -11.256   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      61.349 -10.780   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      60.016 -10.010   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      58.682 -10.780   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      60.016  -8.470   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      58.682  -7.700   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      57.348  -8.470   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      68.624 -14.261   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      70.131 -14.581   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      67.594 -15.405   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                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   48                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   47                                             
CONECT   27   26                                                            
CONECT   28   26   29   42                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   40                                                  
CONECT   32   31   33   34   37                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   50                                                  
CONECT   37   36   32   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   31   41   42                                             
CONECT   41   40                                                            
CONECT   42   40   28   43   44                                             
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   26   48                                                  
CONECT   48   47   23   49                                                  
CONECT   49   48                                                            
CONECT   50   36   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  112    0
END

View in JSmol

Synonyms

Value	Source
20-Hydroxy-1,2,9,14-tetramethyl-18-methylidene-6-(prop-1-en-2-yl)pentacyclo[11.8.0.0,.0,.0,]henicosan-17-yl icosanoic acid	Generator
20-Hydroxy-1,2,9,14-tetramethyl-18-methylidene-6-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-17-yl icosanoic acid	Generator

Chemical Formula

C₄₉H₈₄O₃

Average Mass

721.2080 Da

Monoisotopic Mass

720.64205 Da

IUPAC Name

20-hydroxy-1,2,9,14-tetramethyl-18-methylidene-6-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-17-yl icosanoate

Traditional Name

20-hydroxy-1,2,9,14-tetramethyl-18-methylidene-6-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-17-yl icosanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4C5(C)CCC(C5CCC4(C)C3(C)CC(O)C2C1=C)C(C)=C

InChI Identifier

InChI=1S/C49H84O3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-44(51)52-41-31-33-47(6)43-28-27-42-46(5)32-29-38(36(2)3)39(46)30-34-48(42,7)49(43,8)35-40(50)45(47)37(41)4/h38-43,45,50H,2,4,9-35H2,1,3,5-8H3

InChI Key

QMNQAFGJFOAKMH-UHFFFAOYSA-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
Harpullia arborea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxysteroids. Hydroxysteroids are compounds containing an steroid backbone, with at least one hydrogen substituted by a hydroxyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

Hydroxysteroids

Alternative Parents

Substituents

2-hydroxysteroid
Hydroxysteroid
Fatty acid ester
Fatty acyl
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
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	10.05	ALOGPS
logP	14.19	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Acidic)	14.85	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	219.8 m³·mol⁻¹	ChemAxon
Polarizability	95.1 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7-hydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl icosanoate (NP0213704)

MOL for NP0213704 (7-hydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl icosanoate)

3D MOL for NP0213704 (7-hydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl icosanoate)

3D SDF for NP0213704 (7-hydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl icosanoate)

3D-SDF for NP0213704 (7-hydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl icosanoate)

PDB for NP0213704 (7-hydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl icosanoate)

3D PDB for NP0213704 (7-hydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl icosanoate)

SMILES for NP0213704 (7-hydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl icosanoate)

INCHI for NP0213704 (7-hydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl icosanoate)

Structure for NP0213704 (7-hydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl icosanoate)

3D Structure for NP0213704 (7-hydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl icosanoate)