NP-MRD: Showing NP-Card for 4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl icosanoate (NP0234067)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-06 15:54:21 UTC

Updated at

2022-09-06 15:54:22 UTC

NP-MRD ID

NP0234067

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl icosanoate

Description

4,4,6A,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl icosanoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 4,4,6A,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl icosanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161521202D          

 52 56  0  0  0  0            999 V2000
    5.7158  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -18.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -17.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354  -20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7176  -19.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2479  -20.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -21.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -21.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -21.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2420  -20.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2825  -19.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8952  -18.5913    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
 31 33  1  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  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
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 37 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 31 48  1  0  0  0  0
 36 48  1  0  0  0  0
 48 49  1  0  0  0  0
 28 50  1  0  0  0  0
 23 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
M  END

     RDKit          3D

140144  0  0  0  0  0  0  0  0999 V2000
   16.1708   -3.4117   -0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9268   -4.1565   -1.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6599   -3.3323   -0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7733   -2.0779   -1.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5894   -1.1702   -1.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4215   -0.7283   -0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2289    0.2115    0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9884   -0.5133   -0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7144    0.3649   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8299    1.5289   -1.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6958    2.4614   -1.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3400    3.2532    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8725    2.7056    1.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6030    1.8741    1.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1773    1.4312    2.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976    0.6401    2.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    1.4762    1.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6041    2.7318    2.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390    3.5749    2.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1937    2.9971    2.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4612    3.0350    3.1386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4476    2.4192    0.9819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7278    1.9376    1.0980 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7560    2.7003    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0685    2.2381    0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4260    0.8133    0.6373 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5074    0.5483    1.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8774    0.4471   -0.7611 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8684    1.4028   -1.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2641    1.0142   -1.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6665   -0.2395   -1.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1191   -0.5114   -0.9714 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5649    0.1355    0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0776    0.1659    0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4134    0.4171    1.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6709    1.3044   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6330   -1.1700    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5088   -2.1737    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5747   -1.9049   -1.0886 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4837   -2.1271   -2.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5210   -2.9483   -1.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2042   -2.4876   -0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6411   -1.2969   -1.3024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7421   -1.5966   -2.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2452   -0.9912   -0.9442 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3793   -1.5668   -2.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7703   -1.8678    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3902   -1.4771    0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2435   -0.0432    1.0430 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8746    0.4783    0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9672   -0.2477    1.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2353    0.2420   -0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6396   -2.9540   -1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9077   -2.6331   -0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9051   -4.1137   -0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9599   -4.4127   -2.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8783   -5.0916   -0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7903   -3.9063   -1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5831   -3.1350    0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7131   -1.5222   -1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8175   -2.3798   -2.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7263   -0.2833   -2.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7036   -1.7423   -1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3033   -0.1664    0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2092   -1.6355    0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4479    1.0824   -0.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2115    0.4896    1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8563   -1.4152    0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0390   -0.8180   -1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8343   -0.2742   -0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5412    0.5749    0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7998    2.0829   -0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9681    1.1181   -2.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7645    1.9152   -1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8433    3.2143   -1.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2294    3.9329    0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5658    4.0281   -0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5483    3.6379    1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6581    2.2630    1.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    2.4283    0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8582    0.9633    0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1409    2.2434    3.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9668    0.7069    2.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0618   -0.2531    1.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5418    0.4049    3.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9526    1.6242    0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8439    0.8958    1.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5520    3.3320    2.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3142    2.4462    3.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5526    4.5964    2.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    3.8035    1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0784    2.0802    2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6487    2.5764   -0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6443    3.7698    0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8791    2.9792    0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9120    2.3249    1.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1192   -0.1113    2.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7871    1.4898    2.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4375    0.1691    1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9476    0.6260   -1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7185    1.5057   -2.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7536    2.4397   -1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0046    1.8296   -1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6427    0.1010   -1.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2523    1.1946    0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0763   -0.2936    1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9587    1.3950    2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4943    0.4905    2.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9611   -0.3418    2.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0261    1.5266   -1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7164    1.1229   -0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6075    2.2228    0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0928   -1.1528   -0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4548   -1.5145    0.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9236   -3.2167    0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9003   -2.1344    1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9412   -2.7379   -3.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3948   -2.6922   -2.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6614   -1.1384   -2.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3846   -3.4425   -2.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8435   -3.8028   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5605   -3.3558   -0.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5092   -2.1180    0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7555   -1.8024   -3.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5131   -0.5935   -3.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0975   -2.4032   -3.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3431   -1.2747   -1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5665   -1.0727   -3.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3844   -2.6570   -2.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6155   -2.9335   -0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4481   -1.9609    1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2374   -2.1491    1.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6324   -1.8805   -0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3095   -0.0036    2.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -0.4608    1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4763   -1.1959    2.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9047    0.3717    2.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5962    0.9248   -1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2298   -0.7682   -0.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1269    0.5104   -0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
 26 49  1  0
 49 48  1  0
 48 47  1  0
 47 45  1  0
 45 46  1  6
 45 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  6
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  6
 49 50  1  0
 50 51  1  0
 50 52  1  0
 50 23  1  0
 28 26  1  0
 43 31  1  0
 43 45  1  0
 39 32  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  2 57  1  0
  3 58  1  0
  3 59  1  0
  4 60  1  0
  4 61  1  0
  5 62  1  0
  5 63  1  0
  6 64  1  0
  6 65  1  0
  7 66  1  0
  7 67  1  0
  8 68  1  0
  8 69  1  0
  9 70  1  0
  9 71  1  0
 10 72  1  0
 10 73  1  0
 11 74  1  0
 11 75  1  0
 12 76  1  0
 12 77  1  0
 13 78  1  0
 13 79  1  0
 14 80  1  0
 14 81  1  0
 15 82  1  0
 15 83  1  0
 16 84  1  0
 16 85  1  0
 17 86  1  0
 17 87  1  0
 18 88  1  0
 18 89  1  0
 19 90  1  0
 19 91  1  0
 23 92  1  1
 24 93  1  0
 24 94  1  0
 25 95  1  0
 25 96  1  0
 27 97  1  0
 27 98  1  0
 27 99  1  0
 49134  1  1
 48132  1  0
 48133  1  0
 47130  1  0
 47131  1  0
 46127  1  0
 46128  1  0
 46129  1  0
 28100  1  6
 29101  1  0
 29102  1  0
 30103  1  0
 32104  1  6
 33105  1  0
 33106  1  0
 35107  1  0
 35108  1  0
 35109  1  0
 36110  1  0
 36111  1  0
 36112  1  0
 37113  1  0
 37114  1  0
 38115  1  0
 38116  1  0
 40117  1  0
 40118  1  0
 40119  1  0
 41120  1  0
 41121  1  0
 42122  1  0
 42123  1  0
 44124  1  0
 44125  1  0
 44126  1  0
 51135  1  0
 51136  1  0
 51137  1  0
 52138  1  0
 52139  1  0
 52140  1  0
M  END


  Mrv1533004161521202D          

 52 56  0  0  0  0            999 V2000
    5.7158  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -18.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -17.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354  -20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7176  -19.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2479  -20.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -21.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -21.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -21.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2420  -20.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2825  -19.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8952  -18.5913    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
 31 33  1  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  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
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 37 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 31 48  1  0  0  0  0
 36 48  1  0  0  0  0
 48 49  1  0  0  0  0
 28 50  1  0  0  0  0
 23 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0234067

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C)CCC32C)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C50H88O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-44(51)52-43-31-32-48(7)41(46(43,4)5)30-33-50(9)42(48)29-28-39-40-38-45(2,3)34-35-47(40,6)36-37-49(39,50)8/h28,40-43H,10-27,29-38H2,1-9H3

> <INCHI_KEY>
KWGUACFRAIZODN-UHFFFAOYSA-N

> <FORMULA>
C50H88O2

> <MOLECULAR_WEIGHT>
721.252

> <EXACT_MASS>
720.678432074

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
96.14572194569337

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl icosanoate

> <ALOGPS_LOGP>
11.17

> <JCHEM_LOGP>
16.102469396666663

> <ALOGPS_LOGS>
-7.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0427051849254685

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
223.90270000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl icosanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      10.669 -32.340   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003 -33.110   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337 -32.340   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.670 -33.110   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.004 -32.340   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.338 -33.110   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.672 -32.340   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.005 -33.110   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.339 -32.340   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.673 -33.110   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.006 -32.340   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.340 -33.110   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.674 -32.340   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.007 -33.110   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.341 -32.340   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      30.675 -33.110   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      32.008 -32.340   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      33.342 -33.110   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      34.676 -32.340   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      36.009 -33.110   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      36.009 -34.650   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      37.343 -32.340   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      38.677 -33.110   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      40.010 -32.340   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      41.344 -33.110   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      41.344 -34.650   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      42.678 -33.880   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      40.010 -35.420   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      40.010 -36.960   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      41.344 -37.730   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      42.678 -36.960   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      42.678 -38.500   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      42.678 -35.420   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      44.011 -34.650   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      45.345 -35.420   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      45.345 -36.960   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      46.679 -37.730   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      48.012 -36.960   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      49.346 -37.730   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      49.873 -36.283   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      50.863 -37.997   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      49.346 -39.270   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      48.012 -40.040   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      46.679 -39.270   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      46.679 -40.810   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      45.345 -40.040   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      44.011 -39.270   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      44.011 -37.730   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      43.385 -39.137   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      38.677 -34.650   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      37.861 -35.956   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      37.138 -34.704   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   50                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   33                                             
CONECT   27   26                                                            
CONECT   28   26   29   50                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33   48                                             
CONECT   32   31                                                            
CONECT   33   31   26   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   48                                                  
CONECT   37   36   38   44                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   37   45   46                                             
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   31   36   49                                             
CONECT   49   48                                                            
CONECT   50   28   23   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
4,4,6a,6b,8a,11,11,14b-Octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl icosanoic acid	Generator

Chemical Formula

C₅₀H₈₈O₂

Average Mass

721.2520 Da

Monoisotopic Mass

720.67843 Da

IUPAC Name

4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl icosanoate

Traditional Name

4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl icosanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C)CCC32C)C1(C)C

InChI Identifier

InChI=1S/C50H88O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-44(51)52-43-31-32-48(7)41(46(43,4)5)30-33-50(9)42(48)29-28-39-40-38-45(2,3)34-35-47(40,6)36-37-49(39,50)8/h28,40-43H,10-27,29-38H2,1-9H3

InChI Key

KWGUACFRAIZODN-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	11.17	ALOGPS
logP	16.1	ChemAxon
logS	-7.7	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	20	ChemAxon
Refractivity	223.9 m³·mol⁻¹	ChemAxon
Polarizability	96.15 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

14486539

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl icosanoate (NP0234067)

MOL for NP0234067 (4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl icosanoate)

3D MOL for NP0234067 (4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl icosanoate)

3D SDF for NP0234067 (4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl icosanoate)

3D-SDF for NP0234067 (4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl icosanoate)

PDB for NP0234067 (4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl icosanoate)

3D PDB for NP0234067 (4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl icosanoate)

SMILES for NP0234067 (4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl icosanoate)

INCHI for NP0234067 (4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl icosanoate)

Structure for NP0234067 (4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl icosanoate)

3D Structure for NP0234067 (4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl icosanoate)