NP-MRD: Showing NP-Card for 1-[(1s,2r,4as,8ar)-1,2,5-trimethyl-1-[(3e)-3-methyl-5-(tetracosanoyloxy)pent-3-en-1-yl]-2,3,4,7,8,8a-hexahydronaphthalen-4a-yl]methyl 4-methyl butanedioate (NP0146849)

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Record Information

Version

2.0

Created at

2022-09-02 02:19:52 UTC

Updated at

2022-09-02 02:19:52 UTC

NP-MRD ID

NP0146849

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-[(1s,2r,4as,8ar)-1,2,5-trimethyl-1-[(3e)-3-methyl-5-(tetracosanoyloxy)pent-3-en-1-yl]-2,3,4,7,8,8a-hexahydronaphthalen-4a-yl]methyl 4-methyl butanedioate

Description

1-[(1S,2R,4aS,8aR)-1,2,5-trimethyl-1-[(3E)-3-methyl-5-(tetracosanoyloxy)pent-3-en-1-yl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-4a-yl]methyl 4-methyl butanedioate belongs to the class of organic compounds known as wax monoesters. These are waxes bearing an ester group at exactly one position. 1-[(1s,2r,4as,8ar)-1,2,5-trimethyl-1-[(3e)-3-methyl-5-(tetracosanoyloxy)pent-3-en-1-yl]-2,3,4,7,8,8a-hexahydronaphthalen-4a-yl]methyl 4-methyl butanedioate is found in Chrysothamnus stylosus. Based on a literature review very few articles have been published on 1-[(1S,2R,4aS,8aR)-1,2,5-trimethyl-1-[(3E)-3-methyl-5-(tetracosanoyloxy)pent-3-en-1-yl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-4a-yl]methyl 4-methyl butanedioate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022204192D          

 55 56  0  0  1  0            999 V2000
   17.8144  -11.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5289  -12.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2433  -11.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9578  -12.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6723  -11.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3868  -12.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1012  -11.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8157  -12.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5302  -11.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2446  -12.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9591  -11.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6736  -12.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3881  -11.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1025  -12.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8170  -11.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5315  -12.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2459  -11.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9604  -12.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6749  -11.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3894  -12.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1038  -11.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8183  -12.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5328  -11.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2472  -12.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2472  -12.8326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.9617  -11.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.6762  -12.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3906  -11.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1051  -12.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1051  -12.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8196  -11.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8196  -10.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5341  -10.3576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   38.8162  -11.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0038   -9.7256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   37.1913   -9.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2859   -8.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0984   -8.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6287   -9.4391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   39.9109   -8.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3806   -8.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.6627   -7.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4752   -7.1134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.1324   -6.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4146   -5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8843   -5.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0718   -5.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.1665   -4.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.6362   -3.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4412   -9.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7233   -8.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9715   -9.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6893  -10.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8768  -10.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3465  -10.2144    0.0000 C   0  0  2  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  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  1  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 39 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 55 54  1  6  0  0  0
 39 55  1  0  0  0  0
 33 55  1  0  0  0  0
M  END

     RDKit          3D

141142  0  0  0  0  0  0  0  0999 V2000
   19.1495   -2.1144    1.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9604   -1.3663    0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2980   -2.3727   -0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1980   -2.0488   -1.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9456   -1.4150   -0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1082   -0.0147   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9709    0.6895    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7102    0.9611   -0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8048   -0.1217   -0.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5603    0.4904   -1.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8643    1.3864   -0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4227    0.6656    0.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7533    1.7098    1.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5901    2.3431    0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5387    1.3499    0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9052    0.6469    1.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2349    1.6610    2.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2087    2.4537    1.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0813    1.5952    1.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1872    2.5531    0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0120    1.8010   -0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4774    0.7086   -1.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4353   -0.0376   -1.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5602   -0.6733   -0.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7326   -0.3923    0.3044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3585   -1.6654   -1.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3629   -2.3204   -0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4714   -1.3629   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7023   -1.6263   -0.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8832   -2.8736   -1.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8054   -0.6866   -0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8517   -1.3765    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0907   -0.6121    0.5517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9653   -1.5760    1.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8553    0.5929    1.3769 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9044    0.3395    2.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6599    1.8111    1.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0545    1.5033    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0691    0.4893   -0.5776 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.2937   -0.3616   -0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4754    0.4306   -0.5728 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7430   -0.1582   -0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7241   -1.4041   -0.2741 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9778    0.6217   -0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1949   -0.2088   -0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1850   -0.6921    1.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6202   -1.7199    1.4068 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8518    0.0540    2.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9370   -0.2611    3.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2445    1.2163   -1.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7002    2.6249   -1.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9592    0.4925   -2.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5051   -0.8993   -3.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9699   -1.4009   -1.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7905   -0.2581   -0.7413 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0278   -2.1209    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7870   -3.1259    1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4176   -1.5289    1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2879   -1.1721    1.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3477   -0.4717   -0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1296   -2.8393   -1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0042   -3.2387    0.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5738   -1.4470   -2.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8783   -3.0243   -1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2201   -1.3564   -1.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4056   -2.0604   -0.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0142    0.1237    0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4042    0.6323   -1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7463    0.2310    1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3845    1.7182    0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8883    1.6579   -1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1165    1.6393    0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1884   -0.7977   -1.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4562   -0.7607   -0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9290   -0.2811   -2.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9545    1.1263   -2.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9222    1.8029   -1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3969    2.3008   -0.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7510   -0.1767    0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2739    0.2739    1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4907    1.2198    2.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5496    2.4982    1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8333    2.9819   -0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1498    3.0824    1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7303    1.8263   -0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9766    0.5765   -0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6982    0.1675    2.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1576   -0.0517    1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143    1.0528    3.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9358    2.3368    2.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6965    3.1667    2.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6241    3.0726    0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682    1.1012    2.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5402    0.8530    0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7585    3.1331   -0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7532    3.2317    1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255    1.4413    0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4285    2.5882   -0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2146    1.1464   -1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157   -0.0497   -0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
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 51135  1  0
M  END


  Mrv1652309022204192D          

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   39.3465  -10.2144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 55 54  1  6  0  0  0
 39 55  1  0  0  0  0
 33 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0146849

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC\C=C(/C)CC[C@@]1(C)[C@H](C)CC[C@]2(COC(=O)CCC(=O)OC)[C@@H]1CCC=C2C

> <INCHI_IDENTIFIER>
InChI=1S/C49H86O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-46(51)54-39-36-41(2)34-37-48(5)42(3)35-38-49(43(4)29-28-30-44(48)49)40-55-47(52)33-32-45(50)53-6/h29,36,42,44H,7-28,30-35,37-40H2,1-6H3/b41-36+/t42-,44-,48+,49-/m1/s1

> <INCHI_KEY>
SZGXXOFEFXBIPU-PAIKEENZSA-N

> <FORMULA>
C49H86O6

> <MOLECULAR_WEIGHT>
771.221

> <EXACT_MASS>
770.642440489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
100.13256532120275

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(1S,2R,4aS,8aR)-1,2,5-trimethyl-1-[(3E)-3-methyl-5-(tetracosanoyloxy)pent-3-en-1-yl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-4a-yl]methyl 4-methyl butanedioate

> <ALOGPS_LOGP>
10.53

> <JCHEM_LOGP>
14.710091055

> <ALOGPS_LOGS>
-7.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.560688335829427

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
230.11430000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1S,2R,4aS,8aR)-1,2,5-trimethyl-1-[(3E)-3-methyl-5-(tetracosanoyloxy)pent-3-en-1-yl]-2,3,4,7,8,8a-hexahydronaphthalen-4a-yl]methyl 4-methyl butanedioate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      33.254 -21.644   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      34.587 -22.414   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      35.921 -21.644   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      37.255 -22.414   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      38.588 -21.644   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      39.922 -22.414   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      41.256 -21.644   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      42.589 -22.414   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      43.923 -21.644   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      45.257 -22.414   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      46.590 -21.644   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      47.924 -22.414   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      49.258 -21.644   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      50.591 -22.414   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      51.925 -21.644   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      53.259 -22.414   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      54.592 -21.644   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      55.926 -22.414   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      57.260 -21.644   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      58.593 -22.414   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      59.927 -21.644   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      61.261 -22.414   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      62.594 -21.644   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      63.928 -22.414   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      63.928 -23.954   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      65.262 -21.644   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      66.596 -22.414   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      67.929 -21.644   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      69.263 -22.414   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      69.263 -23.954   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      70.597 -21.644   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      70.597 -20.104   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      71.930 -19.334   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      72.457 -20.781   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      70.940 -18.155   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      69.424 -18.422   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      71.467 -16.707   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      72.984 -16.440   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      73.974 -17.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      74.500 -16.173   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      73.510 -14.993   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      74.037 -13.546   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      75.554 -13.278   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      73.047 -12.366   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      73.574 -10.919   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      72.584  -9.739   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      71.067 -10.007   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      73.111  -8.292   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      72.121  -7.112   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      75.490 -17.352   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      76.017 -15.905   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      76.480 -18.532   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      75.953 -19.979   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      74.437 -20.247   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      73.447 -19.067   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                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35   55                                             
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   50   55                                             
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48                                                            
CONECT   50   39   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   39   33                                                  
MASTER        0    0    0    0    0    0    0    0   55    0  112    0
END

View in JSmol

Synonyms

Value	Source
1-[(1S,2R,4AS,8ar)-1,2,5-trimethyl-1-[(3E)-3-methyl-5-(tetracosanoyloxy)pent-3-en-1-yl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-4a-yl]methyl 4-methyl butanedioic acid	Generator

Chemical Formula

C₄₉H₈₆O₆

Average Mass

771.2210 Da

Monoisotopic Mass

770.64244 Da

IUPAC Name

1-[(1S,2R,4aS,8aR)-1,2,5-trimethyl-1-[(3E)-3-methyl-5-(tetracosanoyloxy)pent-3-en-1-yl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-4a-yl]methyl 4-methyl butanedioate

Traditional Name

1-[(1S,2R,4aS,8aR)-1,2,5-trimethyl-1-[(3E)-3-methyl-5-(tetracosanoyloxy)pent-3-en-1-yl]-2,3,4,7,8,8a-hexahydronaphthalen-4a-yl]methyl 4-methyl butanedioate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC\C=C(/C)CC[C@@]1(C)[C@H](C)CC[C@]2(COC(=O)CCC(=O)OC)[C@@H]1CCC=C2C

InChI Identifier

InChI=1S/C49H86O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-46(51)54-39-36-41(2)34-37-48(5)42(3)35-38-49(43(4)29-28-30-44(48)49)40-55-47(52)33-32-45(50)53-6/h29,36,42,44H,7-28,30-35,37-40H2,1-6H3/b41-36+/t42-,44-,48+,49-/m1/s1

InChI Key

SZGXXOFEFXBIPU-PAIKEENZSA-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
Chrysothamnus stylosus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as wax monoesters. These are waxes bearing an ester group at exactly one position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Wax monoesters

Alternative Parents

Substituents

Wax monoester skeleton
Clerodane diterpenoid
Diterpenoid
Tricarboxylic acid or derivatives
Fatty acid methyl ester
Methyl ester
Carboxylic acid ester
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	10.53	ALOGPS
logP	14.71	ChemAxon
logS	-7.7	ALOGPS
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	35	ChemAxon
Refractivity	230.11 m³·mol⁻¹	ChemAxon
Polarizability	100.13 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

14020105

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-[(1s,2r,4as,8ar)-1,2,5-trimethyl-1-[(3e)-3-methyl-5-(tetracosanoyloxy)pent-3-en-1-yl]-2,3,4,7,8,8a-hexahydronaphthalen-4a-yl]methyl 4-methyl butanedioate (NP0146849)

MOL for NP0146849 (1-[(1s,2r,4as,8ar)-1,2,5-trimethyl-1-[(3e)-3-methyl-5-(tetracosanoyloxy)pent-3-en-1-yl]-2,3,4,7,8,8a-hexahydronaphthalen-4a-yl]methyl 4-methyl butanedioate)

3D MOL for NP0146849 (1-[(1s,2r,4as,8ar)-1,2,5-trimethyl-1-[(3e)-3-methyl-5-(tetracosanoyloxy)pent-3-en-1-yl]-2,3,4,7,8,8a-hexahydronaphthalen-4a-yl]methyl 4-methyl butanedioate)

3D SDF for NP0146849 (1-[(1s,2r,4as,8ar)-1,2,5-trimethyl-1-[(3e)-3-methyl-5-(tetracosanoyloxy)pent-3-en-1-yl]-2,3,4,7,8,8a-hexahydronaphthalen-4a-yl]methyl 4-methyl butanedioate)

3D-SDF for NP0146849 (1-[(1s,2r,4as,8ar)-1,2,5-trimethyl-1-[(3e)-3-methyl-5-(tetracosanoyloxy)pent-3-en-1-yl]-2,3,4,7,8,8a-hexahydronaphthalen-4a-yl]methyl 4-methyl butanedioate)

PDB for NP0146849 (1-[(1s,2r,4as,8ar)-1,2,5-trimethyl-1-[(3e)-3-methyl-5-(tetracosanoyloxy)pent-3-en-1-yl]-2,3,4,7,8,8a-hexahydronaphthalen-4a-yl]methyl 4-methyl butanedioate)

3D PDB for NP0146849 (1-[(1s,2r,4as,8ar)-1,2,5-trimethyl-1-[(3e)-3-methyl-5-(tetracosanoyloxy)pent-3-en-1-yl]-2,3,4,7,8,8a-hexahydronaphthalen-4a-yl]methyl 4-methyl butanedioate)

SMILES for NP0146849 (1-[(1s,2r,4as,8ar)-1,2,5-trimethyl-1-[(3e)-3-methyl-5-(tetracosanoyloxy)pent-3-en-1-yl]-2,3,4,7,8,8a-hexahydronaphthalen-4a-yl]methyl 4-methyl butanedioate)

INCHI for NP0146849 (1-[(1s,2r,4as,8ar)-1,2,5-trimethyl-1-[(3e)-3-methyl-5-(tetracosanoyloxy)pent-3-en-1-yl]-2,3,4,7,8,8a-hexahydronaphthalen-4a-yl]methyl 4-methyl butanedioate)

Structure for NP0146849 (1-[(1s,2r,4as,8ar)-1,2,5-trimethyl-1-[(3e)-3-methyl-5-(tetracosanoyloxy)pent-3-en-1-yl]-2,3,4,7,8,8a-hexahydronaphthalen-4a-yl]methyl 4-methyl butanedioate)

3D Structure for NP0146849 (1-[(1s,2r,4as,8ar)-1,2,5-trimethyl-1-[(3e)-3-methyl-5-(tetracosanoyloxy)pent-3-en-1-yl]-2,3,4,7,8,8a-hexahydronaphthalen-4a-yl]methyl 4-methyl butanedioate)