NP-MRD: Showing NP-Card for 1-{1,4a,5-trimethyl-1-[3-methyl-5-(tetracosanoyloxy)pent-3-en-1-yl]-2,3,4,7,8,8a-hexahydronaphthalen-2-yl}methyl 4-methyl butanedioate (NP0215833)

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Record Information

Version

2.0

Created at

2022-09-05 15:35:02 UTC

Updated at

2022-09-05 15:35:03 UTC

NP-MRD ID

NP0215833

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-{1,4a,5-trimethyl-1-[3-methyl-5-(tetracosanoyloxy)pent-3-en-1-yl]-2,3,4,7,8,8a-hexahydronaphthalen-2-yl}methyl 4-methyl butanedioate

Description

1-{1,4A,5-trimethyl-1-[3-methyl-5-(tetracosanoyloxy)pent-3-en-1-yl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-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-{1,4a,5-trimethyl-1-[3-methyl-5-(tetracosanoyloxy)pent-3-en-1-yl]-2,3,4,7,8,8a-hexahydronaphthalen-2-yl}methyl 4-methyl butanedioate is found in Chrysothamnus stylosus. Based on a literature review very few articles have been published on 1-{1,4a,5-trimethyl-1-[3-methyl-5-(tetracosanoyloxy)pent-3-en-1-yl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl}methyl 4-methyl butanedioate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052217352D          

 55 56  0  0  0  0            999 V2000
    7.9045   17.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6190   17.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3335   17.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0480   17.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7624   17.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4769   17.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1914   17.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9058   17.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6203   17.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3348   17.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0492   17.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7637   17.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4782   17.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1927   17.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9071   17.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6216   17.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3361   17.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0505   17.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7650   17.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4795   17.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1940   17.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9084   17.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6229   17.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3374   17.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3374   16.4835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0518   17.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7663   17.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7663   16.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4808   16.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1953   16.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4808   15.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1953   14.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1953   14.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3828   14.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0077   14.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2899   14.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7596   15.5590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0418   16.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8542   16.4775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5115   16.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7936   17.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2633   18.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4509   18.2302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5455   19.1487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0152   19.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5380   13.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2559   12.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4434   12.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9737   11.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1612   11.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6915   11.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3488   11.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8185   12.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1006   13.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9131   13.2332    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  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
 28 27  1  4  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
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  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
 35 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 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
 54 55  1  0  0  0  0
 48 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
   18.7661    2.4125    0.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6625    1.3714    0.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3525    2.1057    0.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2153    1.0863    0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9120    1.8757    1.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7177    0.9711    1.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7342    0.0403    2.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5151   -0.8691    2.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4334   -1.7348    1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2327   -2.6157    1.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9238   -1.8871    1.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7103   -0.9652    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3144   -0.3251    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1040    0.6097   -0.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8192    1.3113   -0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    0.5844   -1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1580   -0.5196   -0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7547   -1.0508   -0.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8700   -1.5343   -2.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5665   -2.1001   -2.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5024   -1.0500   -2.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7893   -1.6103   -3.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8578   -0.5870   -3.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2437   -0.1646   -1.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7794   -0.7269   -0.7757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1427    0.8735   -1.6142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6393    1.3774   -0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6415    0.5513    0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2235   -0.5810   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9512   -1.3796   -1.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2618   -1.1036    0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5680   -1.1912    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7515   -1.6268    1.0542 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4324   -2.9965    1.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9329   -1.7802    0.1181 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7322   -1.4092   -1.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3666   -0.1784   -1.6970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8637    1.0616   -1.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0055    1.2690   -1.2583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0668    2.1882   -2.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2922    2.4279   -3.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4346    3.5735   -4.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4731    3.9714   -5.3419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5924    4.2360   -3.2731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7653    5.3235   -3.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2252   -1.3357    0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2763   -1.8739    2.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3427   -0.9538    2.8980 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1276   -1.7114    4.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0702    0.2650    3.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5562    0.1983    3.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4806    1.4150    3.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0049    1.4735    3.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8388    0.7363    1.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0549   -0.7067    2.2072 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.7494    1.9190    0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6623    2.9467   -0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6186    3.0881    1.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8404    0.7086    1.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6694    0.7555   -0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2311    2.7049   -0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3585    2.7507    1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2205    0.4411    0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2937    0.4565    1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8144    2.4893    0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9788    2.5721    1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8107    1.6017    1.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7092    0.3931    0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6124   -0.6371    2.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7723    0.5874    3.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4876   -1.5018    3.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6177   -0.2114    2.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4961   -1.1878    0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3313   -2.4208    1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2133   -3.3546    0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3028   -3.2320    2.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1221   -2.6749    1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7563   -1.3895    2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6494   -1.4968   -0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4288   -0.1476   -0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4673    0.2792    1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5829   -1.0603    0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3573    0.0843   -1.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9106    1.3963   -0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8697    2.1716   -1.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6510    1.9005    0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431    1.3592   -1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6927    0.1724   -2.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0638   -0.2812    0.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7677   -1.4579   -0.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0605   -0.1993   -0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402   -1.8630   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -2.3071   -2.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0687   -0.6582   -2.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6487   -2.4483   -3.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170   -2.9447   -2.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7743   -0.1626   -3.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163   -0.6607   -1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1328   -2.4889   -2.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6671   -1.9006   -4.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7769   -0.8724   -3.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4677    0.3121   -3.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8062    1.6070    0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1051    2.3791   -0.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0201    0.9914    1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8429   -0.8318   -2.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0865   -2.0843   -1.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8452   -2.0664   -1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4124   -3.3556    1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5516   -3.0869    2.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1025   -3.7849    1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.2969   -1.6921    2.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7770   -1.2946    5.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 51133  1  0
 51134  1  0
 51135  1  0
M  END


  Mrv1652309052217352D          

 55 56  0  0  0  0            999 V2000
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    9.3335   17.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7624   17.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1914   17.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6216   17.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.1940   17.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.6229   17.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3374   17.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3374   16.4835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0518   17.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7663   17.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7663   16.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4808   16.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1953   16.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4808   15.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.1953   14.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3828   14.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.4509   18.2302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5455   19.1487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0152   19.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5380   13.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2559   12.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4434   12.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9737   11.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1612   11.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6915   11.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3488   11.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8185   12.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1006   13.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9131   13.2332    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
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 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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 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
 28 27  1  4  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
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  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
 35 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 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
 54 55  1  0  0  0  0
 48 55  1  0  0  0  0
 33 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0215833

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC=C(C)CCC1(C)C(COC(=O)CCC(=O)OC)CCC2(C)C1CCC=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)34-37-49(5)43(40-55-47(52)33-32-45(50)53-6)35-38-48(4)42(3)29-28-30-44(48)49/h29,36,43-44H,7-28,30-35,37-40H2,1-6H3

> <INCHI_KEY>
RGHPNSXNJSQZEL-UHFFFAOYSA-N

> <FORMULA>
C49H86O6

> <MOLECULAR_WEIGHT>
771.221

> <EXACT_MASS>
770.642440489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
100.50091761827298

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{1,4a,5-trimethyl-1-[3-methyl-5-(tetracosanoyloxy)pent-3-en-1-yl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl}methyl 4-methyl butanedioate

> <JCHEM_LOGP>
14.632137324999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.560259042674338

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
230.19130000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-{1,4a,5-trimethyl-1-[3-methyl-5-(tetracosanoyloxy)pent-3-en-1-yl]-2,3,4,7,8,8a-hexahydronaphthalen-2-yl}methyl 4-methyl butanedioate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      14.755  33.079   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.089  32.309   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.422  33.079   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.756  32.309   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.090  33.079   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.424  32.309   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.757  33.079   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.091  32.309   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.425  33.079   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.758  32.309   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.092  33.079   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.426  32.309   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.759  33.079   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.093  32.309   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.427  33.079   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.760  32.309   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      36.094  33.079   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      37.428  32.309   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      38.761  33.079   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      40.095  32.309   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      41.429  33.079   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      42.762  32.309   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      44.096  33.079   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      45.430  32.309   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      45.430  30.769   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      46.763  33.079   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      48.097  32.309   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      48.097  30.769   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      49.431  29.999   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      50.764  30.769   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      49.431  28.459   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      50.764  27.689   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      50.764  26.149   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      49.248  26.417   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      52.281  26.417   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      52.808  27.864   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      51.818  29.043   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      52.345  30.491   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      53.861  30.758   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      51.355  31.670   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      51.881  33.117   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      50.892  34.297   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      49.375  34.030   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      51.418  35.744   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      50.428  36.924   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      53.271  25.237   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      52.744  23.790   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      51.228  23.522   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      52.218  22.343   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      50.701  22.075   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      51.691  20.896   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      49.184  21.808   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      48.194  22.988   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      48.721  24.435   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      50.238  24.702   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   46                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44                                                            
CONECT   46   35   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50   55                                             
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   48   33                                                  
MASTER        0    0    0    0    0    0    0    0   55    0  112    0
END

View in JSmol

Synonyms

Value	Source
1-{1,4a,5-trimethyl-1-[3-methyl-5-(tetracosanoyloxy)pent-3-en-1-yl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl}methyl 4-methyl butanedioic acid	Generator

Chemical Formula

C₄₉H₈₆O₆

Average Mass

771.2210 Da

Monoisotopic Mass

770.64244 Da

IUPAC Name

1-{1,4a,5-trimethyl-1-[3-methyl-5-(tetracosanoyloxy)pent-3-en-1-yl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl}methyl 4-methyl butanedioate

Traditional Name

1-{1,4a,5-trimethyl-1-[3-methyl-5-(tetracosanoyloxy)pent-3-en-1-yl]-2,3,4,7,8,8a-hexahydronaphthalen-2-yl}methyl 4-methyl butanedioate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC=C(C)CCC1(C)C(COC(=O)CCC(=O)OC)CCC2(C)C1CCC=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)34-37-49(5)43(40-55-47(52)33-32-45(50)53-6)35-38-48(4)42(3)29-28-30-44(48)49/h29,36,43-44H,7-28,30-35,37-40H2,1-6H3

InChI Key

RGHPNSXNJSQZEL-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
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	14.63	ChemAxon
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	230.19 m³·mol⁻¹	ChemAxon
Polarizability	100.5 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

162844408

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-{1,4a,5-trimethyl-1-[3-methyl-5-(tetracosanoyloxy)pent-3-en-1-yl]-2,3,4,7,8,8a-hexahydronaphthalen-2-yl}methyl 4-methyl butanedioate (NP0215833)

MOL for NP0215833 (1-{1,4a,5-trimethyl-1-[3-methyl-5-(tetracosanoyloxy)pent-3-en-1-yl]-2,3,4,7,8,8a-hexahydronaphthalen-2-yl}methyl 4-methyl butanedioate)

3D MOL for NP0215833 (1-{1,4a,5-trimethyl-1-[3-methyl-5-(tetracosanoyloxy)pent-3-en-1-yl]-2,3,4,7,8,8a-hexahydronaphthalen-2-yl}methyl 4-methyl butanedioate)

3D SDF for NP0215833 (1-{1,4a,5-trimethyl-1-[3-methyl-5-(tetracosanoyloxy)pent-3-en-1-yl]-2,3,4,7,8,8a-hexahydronaphthalen-2-yl}methyl 4-methyl butanedioate)

3D-SDF for NP0215833 (1-{1,4a,5-trimethyl-1-[3-methyl-5-(tetracosanoyloxy)pent-3-en-1-yl]-2,3,4,7,8,8a-hexahydronaphthalen-2-yl}methyl 4-methyl butanedioate)

PDB for NP0215833 (1-{1,4a,5-trimethyl-1-[3-methyl-5-(tetracosanoyloxy)pent-3-en-1-yl]-2,3,4,7,8,8a-hexahydronaphthalen-2-yl}methyl 4-methyl butanedioate)

3D PDB for NP0215833 (1-{1,4a,5-trimethyl-1-[3-methyl-5-(tetracosanoyloxy)pent-3-en-1-yl]-2,3,4,7,8,8a-hexahydronaphthalen-2-yl}methyl 4-methyl butanedioate)

SMILES for NP0215833 (1-{1,4a,5-trimethyl-1-[3-methyl-5-(tetracosanoyloxy)pent-3-en-1-yl]-2,3,4,7,8,8a-hexahydronaphthalen-2-yl}methyl 4-methyl butanedioate)

INCHI for NP0215833 (1-{1,4a,5-trimethyl-1-[3-methyl-5-(tetracosanoyloxy)pent-3-en-1-yl]-2,3,4,7,8,8a-hexahydronaphthalen-2-yl}methyl 4-methyl butanedioate)

Structure for NP0215833 (1-{1,4a,5-trimethyl-1-[3-methyl-5-(tetracosanoyloxy)pent-3-en-1-yl]-2,3,4,7,8,8a-hexahydronaphthalen-2-yl}methyl 4-methyl butanedioate)

3D Structure for NP0215833 (1-{1,4a,5-trimethyl-1-[3-methyl-5-(tetracosanoyloxy)pent-3-en-1-yl]-2,3,4,7,8,8a-hexahydronaphthalen-2-yl}methyl 4-methyl butanedioate)