NP-MRD: Showing NP-Card for (1r,3s,4as,6ar,6bs,8ar,11r,12s,12ar,14r,14as,14bs)-1,14-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1h-picen-3-yl hexadecanoate (NP0188254)

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Record Information

Version

2.0

Created at

2022-09-04 04:33:34 UTC

Updated at

2022-09-04 04:33:34 UTC

NP-MRD ID

NP0188254

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3s,4as,6ar,6bs,8ar,11r,12s,12ar,14r,14as,14bs)-1,14-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1h-picen-3-yl hexadecanoate

Description

(1r,3s,4as,6ar,6bs,8ar,11r,12s,12ar,14r,14as,14bs)-1,14-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1h-picen-3-yl hexadecanoate is found in Viburnum betulifolium.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042206332D          

 50 54  0  0  1  0            999 V2000
    4.2868  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -15.2625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1473  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -15.2625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5762  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -16.0875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5762  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -16.5000    0.0000 C   0  0  1  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  2  0  0  0  0  0  0  0  0  0
   18.5762  -18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -16.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.2907  -16.0875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.2907  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -17.7375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.4341  -17.3250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4341  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -17.7375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.8631  -17.3250    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
   21.4341  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -18.5625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7197  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -17.7375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9552  -18.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9956  -16.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6083  -16.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 30 28  1  1  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 35 34  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 35 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 34 46  1  0  0  0  0
 28 46  1  0  0  0  0
 46 47  1  6  0  0  0
 25 48  1  0  0  0  0
 19 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
M  END

     RDKit          3D

130134  0  0  0  0  0  0  0  0999 V2000
   14.8702    0.6164    1.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6505    1.0686    0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2998   -0.0207   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9764   -1.3274    0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6366   -2.3999   -0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4678   -2.0516   -1.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2357   -1.8390   -0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0843   -1.4954   -1.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7869   -1.2637   -0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8704   -0.1342    0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5721    0.1424    0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4687    0.5069    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1781    0.8135    0.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6177   -0.3023    1.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2924   -1.5525    0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3115   -1.3576   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6227   -1.4981   -1.5204 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0165   -1.0133   -0.0311 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0197   -0.8125   -1.0129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1643   -1.7313   -0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8457   -1.3313    0.4597 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8108   -1.3189    1.4035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934    0.0192    0.4149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2087    0.6838    1.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9272    0.7384   -0.7708 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4154    2.1262   -0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7698    2.4321   -0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6064    1.3375    0.1444 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0493    1.7598    1.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9734   -0.0281    0.1317 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7441   -1.0302    0.8960 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8048   -2.2763    0.2236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1832   -0.6390    0.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7715    0.3348    0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2261    0.6083    0.5384 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9628   -0.6434    0.9596 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0879   -0.6891    2.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4085   -0.6510    0.4759 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.9356   -2.0452    0.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5721   -0.4967   -0.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4289    0.2576   -1.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8662    1.3262   -0.6103 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0846    2.1240   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0192    2.2107   -1.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5989    2.4154   -1.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9289    1.1525   -0.6119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7185    0.3661   -1.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4476    0.6279   -0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3864    1.4679   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1900    1.1908   -2.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6642    1.4133    1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3437   -0.2881    1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6446    0.4040    2.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8743    1.9834    0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8091    1.2172    1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4249    0.3258   -0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1107   -0.2044   -0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1424   -1.1665    1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8917   -1.7108    1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5020   -2.6285   -1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4273   -3.3467    0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2201   -2.9141   -2.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7189   -1.1519   -1.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9958   -2.8066    0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3761   -1.0484    0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3314   -0.5564   -1.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9349   -2.2689   -2.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0332   -1.0411   -1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4200   -2.1631   -0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2370    0.8090   -0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6161   -0.3962    1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3143   -0.7761    1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7437    0.9607    1.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7918    1.4161   -0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3154   -0.2879   -0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3638    1.6844    1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4068    1.2069    0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7280    0.1066    2.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3558   -0.5137    2.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2425   -1.9618    0.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9365   -2.2931    1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4994   -1.0519   -1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8188   -1.7203   -1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8160   -2.7973   -0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5163   -2.1332    0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3661    1.7524    1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3516    0.2071   -1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6352    2.8176   -0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6419    3.2740    0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1238    2.0756    1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9472    0.9860    2.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5446    2.7279    1.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0297   -0.3840   -0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3228   -1.2532    1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5703   -2.7988    0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8463   -1.2141    1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3753    1.3004    1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4860   -1.5608    0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4034    0.0822    2.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8674   -1.7067    2.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0896   -0.4238    2.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0152    0.0407    1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5762   -2.7860    0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0602   -1.9732    0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
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 50130  1  0
M  END


  Mrv1652309042206332D          

 50 54  0  0  1  0            999 V2000
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  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
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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
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 30 28  1  1  0  0  0
 23 30  1  0  0  0  0
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 35 34  1  6  0  0  0
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 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 35 42  1  0  0  0  0
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 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 34 46  1  0  0  0  0
 28 46  1  0  0  0  0
 46 47  1  6  0  0  0
 25 48  1  0  0  0  0
 19 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0188254

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)O[C@H]1C[C@@H](O)[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2[C@H](O)C=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@@]32C)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C46H80O4/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-39(49)50-38-31-37(48)46(9)36(42(38,4)5)25-27-45(8)41(46)35(47)30-34-40-33(3)32(2)24-26-43(40,6)28-29-44(34,45)7/h30,32-33,35-38,40-41,47-48H,10-29,31H2,1-9H3/t32-,33+,35-,36+,37-,38+,40+,41+,43-,44-,45-,46-/m1/s1

> <INCHI_KEY>
GVCSBMBNWMFFOW-BAEKRBMASA-N

> <FORMULA>
C46H80O4

> <MOLECULAR_WEIGHT>
697.142

> <EXACT_MASS>
696.605661056

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
90.20733852516472

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,4aS,6aR,6bS,8aR,11R,12S,12aR,14R,14aS,14bS)-1,14-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl hexadecanoate

> <JCHEM_LOGP>
11.854704302999998

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.873414106767282

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.262277301845213

> <JCHEM_PKA_STRONGEST_BASIC>
-2.973081668222396

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
208.48260000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,4aS,6aR,6bS,8aR,11R,12S,12aR,14R,14aS,14bS)-1,14-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       8.002 -27.720   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336 -28.490   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669 -27.720   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003 -28.490   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337 -27.720   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.670 -28.490   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.004 -27.720   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.338 -28.490   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.672 -27.720   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.005 -28.490   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.339 -27.720   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.673 -28.490   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.006 -27.720   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.340 -28.490   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.674 -27.720   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.007 -28.490   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      28.007 -30.030   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      29.341 -27.720   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      30.675 -28.490   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      32.008 -27.720   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      33.342 -28.490   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      34.676 -27.720   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      33.342 -30.030   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      34.676 -29.260   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      32.008 -30.800   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      32.008 -32.340   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      33.342 -33.110   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      34.676 -32.340   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      34.676 -33.880   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      34.676 -30.800   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      36.009 -30.030   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      36.009 -28.490   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      37.343 -30.800   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      37.343 -32.340   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      38.677 -33.110   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      40.010 -32.340   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      40.010 -30.800   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      41.344 -33.110   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      42.678 -32.340   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      41.344 -34.650   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      40.010 -35.420   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      38.677 -34.650   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      38.677 -36.190   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      37.343 -35.420   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      36.009 -34.650   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      36.009 -33.110   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      35.383 -34.517   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      30.675 -30.030   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      29.859 -31.336   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      29.136 -30.084   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   48                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25   30                                             
CONECT   24   23                                                            
CONECT   25   23   26   48                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30   46                                             
CONECT   29   28                                                            
CONECT   30   28   23   31                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   46                                                  
CONECT   35   34   36   42                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   35   43   44                                             
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   34   28   47                                             
CONECT   47   46                                                            
CONECT   48   25   19   49   50                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₆H₈₀O₄

Average Mass

697.1420 Da

Monoisotopic Mass

696.60566 Da

IUPAC Name

(1R,3S,4aS,6aR,6bS,8aR,11R,12S,12aR,14R,14aS,14bS)-1,14-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl hexadecanoate

Traditional Name

(1R,3S,4aS,6aR,6bS,8aR,11R,12S,12aR,14R,14aS,14bS)-1,14-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl hexadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@H]1C[C@@H](O)[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2[C@H](O)C=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@@]32C)C1(C)C

InChI Identifier

InChI=1S/C46H80O4/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-39(49)50-38-31-37(48)46(9)36(42(38,4)5)25-27-45(8)41(46)35(47)30-34-40-33(3)32(2)24-26-43(40,6)28-29-44(34,45)7/h30,32-33,35-38,40-41,47-48H,10-29,31H2,1-9H3/t32-,33+,35-,36+,37-,38+,40+,41+,43-,44-,45-,46-/m1/s1

InChI Key

GVCSBMBNWMFFOW-BAEKRBMASA-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
Viburnum betulifolium	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	11.85	ChemAxon
pKa (Strongest Acidic)	14.26	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	208.48 m³·mol⁻¹	ChemAxon
Polarizability	90.21 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

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3s,4as,6ar,6bs,8ar,11r,12s,12ar,14r,14as,14bs)-1,14-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1h-picen-3-yl hexadecanoate (NP0188254)

MOL for NP0188254 ((1r,3s,4as,6ar,6bs,8ar,11r,12s,12ar,14r,14as,14bs)-1,14-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1h-picen-3-yl hexadecanoate)

3D MOL for NP0188254 ((1r,3s,4as,6ar,6bs,8ar,11r,12s,12ar,14r,14as,14bs)-1,14-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1h-picen-3-yl hexadecanoate)

3D SDF for NP0188254 ((1r,3s,4as,6ar,6bs,8ar,11r,12s,12ar,14r,14as,14bs)-1,14-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1h-picen-3-yl hexadecanoate)

3D-SDF for NP0188254 ((1r,3s,4as,6ar,6bs,8ar,11r,12s,12ar,14r,14as,14bs)-1,14-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1h-picen-3-yl hexadecanoate)

PDB for NP0188254 ((1r,3s,4as,6ar,6bs,8ar,11r,12s,12ar,14r,14as,14bs)-1,14-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1h-picen-3-yl hexadecanoate)

3D PDB for NP0188254 ((1r,3s,4as,6ar,6bs,8ar,11r,12s,12ar,14r,14as,14bs)-1,14-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1h-picen-3-yl hexadecanoate)

SMILES for NP0188254 ((1r,3s,4as,6ar,6bs,8ar,11r,12s,12ar,14r,14as,14bs)-1,14-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1h-picen-3-yl hexadecanoate)

INCHI for NP0188254 ((1r,3s,4as,6ar,6bs,8ar,11r,12s,12ar,14r,14as,14bs)-1,14-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1h-picen-3-yl hexadecanoate)

Structure for NP0188254 ((1r,3s,4as,6ar,6bs,8ar,11r,12s,12ar,14r,14as,14bs)-1,14-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1h-picen-3-yl hexadecanoate)

3D Structure for NP0188254 ((1r,3s,4as,6ar,6bs,8ar,11r,12s,12ar,14r,14as,14bs)-1,14-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1h-picen-3-yl hexadecanoate)