NP-MRD: Showing NP-Card for 2-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl)-1,3,4-trimethylbenzene (NP0312882)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-11 10:02:23 UTC

Updated at

2022-09-11 10:02:23 UTC

NP-MRD ID

NP0312882

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl)-1,3,4-trimethylbenzene

Description

2-(3,7,12,16,20,24-Hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl)-1,3,4-trimethylbenzene belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 2-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl)-1,3,4-trimethylbenzene is found in Chlorobium limicola. 2-(3,7,12,16,20,24-Hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl)-1,3,4-trimethylbenzene is possibly neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171520102D          

 40 40  0  0  0  0            999 V2000
    7.8592   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   15.6750    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
    6.4302   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  4  0  0  0
 21 19  1  4  0  0  0
 21 22  2  0  0  0  0
 23 22  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 26 24  1  4  0  0  0
 26 27  2  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  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 28 35  1  0  0  0  0
 35 36  1  0  0  0  0
 14 37  1  0  0  0  0
 10 38  1  0  0  0  0
  6 39  1  0  0  0  0
  2 40  1  0  0  0  0
M  END

     RDKit          3D

 92 92  0  0  0  0  0  0  0  0999 V2000
   14.1342   -1.0746   -0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2408    0.1141    0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4352    0.6372    1.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3844    0.5457   -0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4686    1.6685   -0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4622    1.3954    0.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6360    0.2442    0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0422   -1.1189    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2591    0.4698    0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4337   -0.6819    0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1344   -0.7225    0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1534    0.2646    0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4206    1.6665    0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8415   -0.0336    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888   -1.3782   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864   -1.9763   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572   -1.5128   -0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878   -0.0446   -0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282   -2.2531   -0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9980   -3.1287   -0.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2793   -2.6684   -1.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5474   -1.3949   -1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8407   -0.0874   -1.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5212    1.2432   -1.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4149   -0.1708   -0.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3078    0.6224   -0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7310    1.9961   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0964    2.1759   -0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5447    3.6123   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9825    1.0996   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0762    0.5493    0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3568    0.3332    0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3593    1.3463    0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9699    2.7682    0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6580    0.9524    0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0712   -0.3379    0.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0959   -1.3409    0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6198   -2.7321    0.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8176   -0.9998    0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7567   -2.0318    0.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2667   -1.6729    0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6224   -1.6872   -0.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0864   -0.6790   -0.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3052    1.7166    1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4359    0.3406    1.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6841    0.0898    2.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3576    0.0449   -1.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9805    2.6557   -0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8637    1.8746   -1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9521    1.4102    1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7911    2.3343    0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7414   -1.8026    0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0905   -1.3382   -0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4608   -1.4562   -0.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9083    1.4393    0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9724   -1.6843    0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7944   -1.8269    0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4492    2.2243    0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9651    1.8384    1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8989    2.1876   -0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2058    0.8044    0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3530   -2.1084   -0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5321   -3.1197   -0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4068    0.5923    0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767    0.3441   -1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2418   -0.1273    0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9439   -3.3564   -0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9751   -4.2232   -0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0268   -3.4959   -1.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6629   -1.5924   -1.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4912    1.5119   -1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6541    1.6981   -0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2503    1.8692   -1.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5943   -1.3201   -0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2094   -0.0550   -0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1553    2.8506   -0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1912    3.7260    0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6375    4.2434    0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9611    3.9198   -1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2564    0.1390   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7476   -0.5677   -0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2427    2.9754    1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6630    3.1049   -0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8849    3.3570    0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4107    1.7501    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1049   -0.6118    0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4012   -2.8585    1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7492   -3.4643    1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0541   -3.0712   -0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8195   -1.5583    1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1026   -2.6299    1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6067   -2.7504   -0.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 39 32  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  8 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  0
 10 56  1  0
 11 57  1  0
 13 58  1  0
 13 59  1  0
 13 60  1  0
 14 61  1  0
 15 62  1  0
 16 63  1  0
 18 64  1  0
 18 65  1  0
 18 66  1  0
 19 67  1  0
 20 68  1  0
 21 69  1  0
 22 70  1  0
 24 71  1  0
 24 72  1  0
 24 73  1  0
 25 74  1  0
 26 75  1  0
 27 76  1  0
 29 77  1  0
 29 78  1  0
 29 79  1  0
 30 80  1  0
 31 81  1  0
 34 82  1  0
 34 83  1  0
 34 84  1  0
 35 85  1  0
 36 86  1  0
 38 87  1  0
 38 88  1  0
 38 89  1  0
 40 90  1  0
 40 91  1  0
 40 92  1  0
M  END


  Mrv1533004171520102D          

 40 40  0  0  0  0            999 V2000
    7.8592   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   15.6750    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
    6.4302   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  4  0  0  0
 21 19  1  4  0  0  0
 21 22  2  0  0  0  0
 23 22  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 26 24  1  4  0  0  0
 26 27  2  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  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 28 35  1  0  0  0  0
 35 36  1  0  0  0  0
 14 37  1  0  0  0  0
 10 38  1  0  0  0  0
  6 39  1  0  0  0  0
  2 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0312882

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C=CC(C)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C40H52/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-30-40-38(9)29-28-37(8)39(40)10/h11-12,14-19,21-30H,13,20H2,1-10H3

> <INCHI_KEY>
VJASLAGEYVTOGS-UHFFFAOYSA-N

> <FORMULA>
C40H52

> <MOLECULAR_WEIGHT>
532.856

> <EXACT_MASS>
532.406901674

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
70.91599009725323

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl)-1,3,4-trimethylbenzene

> <ALOGPS_LOGP>
9.34

> <JCHEM_LOGP>
12.25830874

> <ALOGPS_LOGS>
-6.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
194.6214000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl)-1,3,4-trimethylbenzene

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      14.670  31.570   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.670  30.030   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337  29.260   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337  27.720   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003  26.950   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003  25.410   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669  24.640   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669  23.100   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  22.330   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  20.790   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  20.020   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002  18.480   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  17.710   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  16.170   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  15.400   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.002  15.400   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.669  20.020   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.337  24.640   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.004  29.260   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   40                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   39                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   38                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   37                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   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   35                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   28   36                                                  
CONECT   36   35                                                            
CONECT   37   14                                                            
CONECT   38   10                                                            
CONECT   39    6                                                            
CONECT   40    2                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₂

Average Mass

532.8560 Da

Monoisotopic Mass

532.40690 Da

IUPAC Name

2-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl)-1,3,4-trimethylbenzene

Traditional Name

2-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl)-1,3,4-trimethylbenzene

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C=CC(C)=C1C

InChI Identifier

InChI=1S/C40H52/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-30-40-38(9)29-28-37(8)39(40)10/h11-12,14-19,21-30H,13,20H2,1-10H3

InChI Key

VJASLAGEYVTOGS-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
Chlorobium limicola	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Styrene
Benzenoid
Monocyclic benzene moiety
Aromatic hydrocarbon
Branched unsaturated hydrocarbon
Cyclic olefin
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	9.34	ALOGPS
logP	12.26	ChemAxon
logS	-6.6	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	194.62 m³·mol⁻¹	ChemAxon
Polarizability	70.92 Å³	ChemAxon
Number of Rings	1	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

90743719

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl)-1,3,4-trimethylbenzene (NP0312882)

MOL for NP0312882 (2-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl)-1,3,4-trimethylbenzene)

3D MOL for NP0312882 (2-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl)-1,3,4-trimethylbenzene)

3D SDF for NP0312882 (2-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl)-1,3,4-trimethylbenzene)

3D-SDF for NP0312882 (2-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl)-1,3,4-trimethylbenzene)

PDB for NP0312882 (2-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl)-1,3,4-trimethylbenzene)

3D PDB for NP0312882 (2-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl)-1,3,4-trimethylbenzene)

SMILES for NP0312882 (2-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl)-1,3,4-trimethylbenzene)

INCHI for NP0312882 (2-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl)-1,3,4-trimethylbenzene)

Structure for NP0312882 (2-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl)-1,3,4-trimethylbenzene)

3D Structure for NP0312882 (2-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl)-1,3,4-trimethylbenzene)