NP-MRD: Showing NP-Card for {[(6e,10e,12e,14e,16e,18e,20e,22e,24e,26e,28e)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,12,14,16,18,20,22,24,26,28-undecaen-2-yl]oxy}trimethylsilane (NP0287129)

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Record Information

Version

2.0

Created at

2022-09-09 16:02:48 UTC

Updated at

2022-09-09 16:02:49 UTC

NP-MRD ID

NP0287129

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{[(6e,10e,12e,14e,16e,18e,20e,22e,24e,26e,28e)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,12,14,16,18,20,22,24,26,28-undecaen-2-yl]oxy}trimethylsilane

Description

{[(6e,10e,12e,14e,16e,18e,20e,22e,24e,26e,28e)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,12,14,16,18,20,22,24,26,28-undecaen-2-yl]oxy}trimethylsilane is found in Rhodospirillum rubrum.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092218022D          

 47 46  0  0  0  0            999 V2000
   16.9125    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5000    8.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750    7.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    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
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -2.1434    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -2.5559    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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  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  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
M  END

     RDKit          3D

117116  0  0  0  0  0  0  0  0999 V2000
   14.9117    0.0029   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0995    0.2856    0.9862 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6036    1.2712    1.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9447    1.0087    2.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4785    2.6290    1.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6008    1.3911    3.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3576    0.0648    3.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1516   -0.4576    3.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4898   -1.6392    3.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9170   -2.7231    4.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2755   -1.8260    3.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2084   -2.7012    3.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1242   -2.5674    2.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9078   -2.6255    2.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6731   -2.5268    1.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1329   -1.0413    1.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2799   -0.4735    0.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4786    0.2353    0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2255    0.1026   -0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2029   -0.8943    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    1.0896   -1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4677    0.7954   -1.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8070    1.4696   -2.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4647    0.9889   -2.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4243    1.2064   -3.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1211    2.1128   -4.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8473    0.9075   -3.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7883    0.8760   -4.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1232    0.6063   -3.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1671    0.3524   -4.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8281    0.3275   -6.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5562    0.2155   -4.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6948    0.6198   -2.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9987    0.4927   -2.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0246    0.4046   -0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7277    0.4478    0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2526    0.2648    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1043   -0.9874    0.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1708   -1.1526    1.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5751   -1.2291    1.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6039   -2.4098    0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4557   -1.5429    2.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8433   -0.0138    0.8908 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2819    0.4759    0.2534 Si  0  0  0  0  0  4  0  0  0  0  0  0
  -14.1996    1.7148    1.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9008    1.4491   -1.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4712   -0.8539   -0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0768    0.8532   -0.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8892   -0.4907    0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3891   -0.7898   -0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6687    1.6845    1.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0067    1.2713    3.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3282   -0.0374    2.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3805    3.1994    1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5605    3.1337    1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1836    2.3904    0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9538    2.1107    3.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6653    1.8502    2.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0093   -0.5297    4.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5536    0.2757    2.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2626   -3.5765    4.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1738   -2.3108    5.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9281   -3.1407    4.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.3647   -0.7560    0.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1025   -1.8634   -0.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8563   -0.7344   -1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 40 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 44 47  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  4 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  5 56  1  0
  6 57  1  0
  6 58  1  0
  7 59  1  0
  8 60  1  0
 10 61  1  0
 10 62  1  0
 10 63  1  0
 11 64  1  0
 12 65  1  0
 13 66  1  0
 15 67  1  0
 15 68  1  0
 15 69  1  0
 16 70  1  0
 17 71  1  0
 18 72  1  0
 20 73  1  0
 20 74  1  0
 20 75  1  0
 21 76  1  0
 22 77  1  0
 23 78  1  0
 24 79  1  0
 26 80  1  0
 26 81  1  0
 26 82  1  0
 27 83  1  0
 28 84  1  0
 29 85  1  0
 31 86  1  0
 31 87  1  0
 31 88  1  0
 32 89  1  0
 32 90  1  0
 33 91  1  0
 33 92  1  0
 34 93  1  0
 36 94  1  0
 36 95  1  0
 36 96  1  0
 37 97  1  0
 37 98  1  0
 38 99  1  0
 38100  1  0
 39101  1  0
 39102  1  0
 41103  1  0
 41104  1  0
 41105  1  0
 42106  1  0
 42107  1  0
 42108  1  0
 45109  1  0
 45110  1  0
 45111  1  0
 46112  1  0
 46113  1  0
 46114  1  0
 47115  1  0
 47116  1  0
 47117  1  0
M  END


  Mrv1652309092218022D          

 47 46  0  0  0  0            999 V2000
   16.9125    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5000    8.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750    7.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    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
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -2.1434    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -2.5559    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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  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  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0287129

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(C)(C)C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCCC(C)(C)O[Si](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C44H70O2Si/c1-37(25-17-27-39(3)29-19-31-41(5)33-21-35-43(7,8)45-11)23-15-16-24-38(2)26-18-28-40(4)30-20-32-42(6)34-22-36-44(9,10)46-47(12,13)14/h15-19,21,23-29,31-33H,20,22,30,34-36H2,1-14H3/b16-15+,25-17+,26-18+,29-19+,33-21+,37-23+,38-24+,39-27+,40-28+,41-31+,42-32+

> <INCHI_KEY>
AEPCBQRPKAZQMS-XTOGMJTLSA-N

> <FORMULA>
C44H70O2Si

> <MOLECULAR_WEIGHT>
659.127

> <EXACT_MASS>
658.514508029

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
86.36917205207688

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(6E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,12,14,16,18,20,22,24,26,28-undecaen-2-yl]oxy}trimethylsilane

> <JCHEM_LOGP>
11.253200000000003

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.748228308246755

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
220.65530000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
{[(6E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,12,14,16,18,20,22,24,26,28-undecaen-2-yl]oxy}trimethylsilane

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      31.570  17.338   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      30.800  16.004   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      29.260  16.004   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      29.260  17.544   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      29.260  14.464   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      27.720  16.004   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.950  14.670   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.410  14.670   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.640  13.337   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.410  12.003   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.330  12.003   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.020  10.669   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.790   9.336   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.710   9.336   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.400   8.002   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.170   6.668   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.090   6.668   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.780   5.335   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.470   6.668   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.620  -2.667   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.620  -1.127   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.620  -4.207   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -6.160  -2.667   0.000  0.00  0.00           O+0
HETATM   44 Si   UNK     0      -6.930  -4.001   0.000  0.00  0.00          Si+0
HETATM   45  C   UNK     0      -7.700  -5.335   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -8.264  -3.231   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.596  -4.771   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   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                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   40   44                                                       
CONECT   44   43   45   46   47                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   44                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₄H₇₀O₂Si

Average Mass

659.1270 Da

Monoisotopic Mass

658.51451 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(C)(C)C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCCC(C)(C)O[Si](C)(C)C

InChI Identifier

InChI=1S/C44H70O2Si/c1-37(25-17-27-39(3)29-19-31-41(5)33-21-35-43(7,8)45-11)23-15-16-24-38(2)26-18-28-40(4)30-20-32-42(6)34-22-36-44(9,10)46-47(12,13)14/h15-19,21,23-29,31-33H,20,22,30,34-36H2,1-14H3/b16-15+,25-17+,26-18+,29-19+,33-21+,37-23+,38-24+,39-27+,40-28+,41-31+,42-32+

InChI Key

AEPCBQRPKAZQMS-XTOGMJTLSA-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
Rhodospirillum rubrum	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {[(6e,10e,12e,14e,16e,18e,20e,22e,24e,26e,28e)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,12,14,16,18,20,22,24,26,28-undecaen-2-yl]oxy}trimethylsilane (NP0287129)

MOL for NP0287129 ({[(6e,10e,12e,14e,16e,18e,20e,22e,24e,26e,28e)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,12,14,16,18,20,22,24,26,28-undecaen-2-yl]oxy}trimethylsilane)

3D MOL for NP0287129 ({[(6e,10e,12e,14e,16e,18e,20e,22e,24e,26e,28e)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,12,14,16,18,20,22,24,26,28-undecaen-2-yl]oxy}trimethylsilane)

3D SDF for NP0287129 ({[(6e,10e,12e,14e,16e,18e,20e,22e,24e,26e,28e)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,12,14,16,18,20,22,24,26,28-undecaen-2-yl]oxy}trimethylsilane)

3D-SDF for NP0287129 ({[(6e,10e,12e,14e,16e,18e,20e,22e,24e,26e,28e)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,12,14,16,18,20,22,24,26,28-undecaen-2-yl]oxy}trimethylsilane)

PDB for NP0287129 ({[(6e,10e,12e,14e,16e,18e,20e,22e,24e,26e,28e)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,12,14,16,18,20,22,24,26,28-undecaen-2-yl]oxy}trimethylsilane)

3D PDB for NP0287129 ({[(6e,10e,12e,14e,16e,18e,20e,22e,24e,26e,28e)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,12,14,16,18,20,22,24,26,28-undecaen-2-yl]oxy}trimethylsilane)

SMILES for NP0287129 ({[(6e,10e,12e,14e,16e,18e,20e,22e,24e,26e,28e)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,12,14,16,18,20,22,24,26,28-undecaen-2-yl]oxy}trimethylsilane)

INCHI for NP0287129 ({[(6e,10e,12e,14e,16e,18e,20e,22e,24e,26e,28e)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,12,14,16,18,20,22,24,26,28-undecaen-2-yl]oxy}trimethylsilane)

Structure for NP0287129 ({[(6e,10e,12e,14e,16e,18e,20e,22e,24e,26e,28e)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,12,14,16,18,20,22,24,26,28-undecaen-2-yl]oxy}trimethylsilane)

3D Structure for NP0287129 ({[(6e,10e,12e,14e,16e,18e,20e,22e,24e,26e,28e)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,12,14,16,18,20,22,24,26,28-undecaen-2-yl]oxy}trimethylsilane)