NP-MRD: Showing NP-Card for 9-[3-(3-hydroxy-4,6-dimethyl-8-phenyloct-4-en-2-yl)-2-methyloxiran-2-yl]-n-(1-hydroxypropan-2-yl)-2-methylnona-2,4,6,8-tetraenamide (NP0321964)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-12 00:27:26 UTC

Updated at

2022-09-12 00:27:27 UTC

NP-MRD ID

NP0321964

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9-[3-(3-hydroxy-4,6-dimethyl-8-phenyloct-4-en-2-yl)-2-methyloxiran-2-yl]-n-(1-hydroxypropan-2-yl)-2-methylnona-2,4,6,8-tetraenamide

Description

9-[3-(3-Hydroxy-4,6-dimethyl-8-phenyloct-4-en-2-yl)-2-methyloxiran-2-yl]-N-(1-hydroxypropan-2-yl)-2-methylnona-2,4,6,8-tetraenamide belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. 9-[3-(3-hydroxy-4,6-dimethyl-8-phenyloct-4-en-2-yl)-2-methyloxiran-2-yl]-n-(1-hydroxypropan-2-yl)-2-methylnona-2,4,6,8-tetraenamide is found in Myxococcus stipitatus. 9-[3-(3-Hydroxy-4,6-dimethyl-8-phenyloct-4-en-2-yl)-2-methyloxiran-2-yl]-N-(1-hydroxypropan-2-yl)-2-methylnona-2,4,6,8-tetraenamide is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251509362D          

 37 38  0  0  0  0            999 V2000
    9.7651  -11.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7651  -11.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0507  -10.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3362  -11.1178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4796  -10.7053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1941  -11.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1941  -11.9428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9085  -10.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6230  -11.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3375  -10.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0520  -11.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7664  -10.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4809  -11.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1954  -10.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9098  -11.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6243  -10.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1546  -11.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3421   -9.9301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1546  -10.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9299   -9.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0731   -8.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5618  -10.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4186  -11.1339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3371  -10.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9691  -10.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7443  -10.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8876   -9.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3763  -10.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1516  -10.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7835  -11.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5588  -10.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1908  -11.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0475  -12.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2723  -12.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6403  -11.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4804   -9.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9085   -9.8803    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
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  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  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  4  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 24 36  1  0  0  0  0
  8 37  1  0  0  0  0
M  END

     RDKit          3D

 82 83  0  0  0  0  0  0  0  0999 V2000
   -6.2029    3.4819    1.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2589    2.1063    0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1413    1.4050    0.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9489    1.9762    1.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8003    1.3594    1.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5236    0.0330    1.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3341   -0.5126    1.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0551   -1.8682    0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1558   -2.3785    0.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2574   -1.6622    1.5707 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0219   -1.3916    3.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5987   -0.4541    0.7808 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5626   -1.4524    1.0432 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1488   -2.1601   -0.1719 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1669   -3.6506    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5757   -1.7127   -1.4729 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1877   -1.8981   -1.5766 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8717   -0.3379   -1.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242    0.2339   -3.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    0.4427   -1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9673    1.8352   -1.5369 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3645    2.8281   -0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3775    2.1618   -1.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3734    2.0896   -0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5853    0.8235   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2797   -0.2181   -0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5766   -1.3931   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1613   -1.5529    1.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4708   -0.5329    1.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1839    0.6299    1.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4747    1.6072    0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4852    2.3414    0.3717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5548    0.3311   -0.2248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8096   -0.1342   -0.8112 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2016   -1.3754   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5696   -0.5234   -2.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0971    0.5374   -2.9999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9971    3.3715    2.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4494    4.1198    1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2127    3.9195    1.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0896    0.4024    0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0309    2.9879    2.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680    1.8876    2.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3052   -0.5250    0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5583    0.0428    1.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8464   -2.4381    0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2704   -3.3999    0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7414   -2.0601    3.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120   -1.6415    3.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.3215    3.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3438   -1.0840    1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2577   -1.9108   -0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1033   -4.1486   -0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9860   -3.8281    1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3550   -4.1778   -0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0291   -2.3677   -2.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9531   -2.2348   -2.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6527    1.0784   -2.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7317   -0.5485   -3.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1055    0.5419   -3.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0890    0.0721   -0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4079    2.0538   -2.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6181    2.3038    0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8466    3.6424   -1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1784    3.2806    0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6880    1.4394   -2.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4424    3.1717   -2.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3682    2.4850   -1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1509    2.8602    0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6146   -0.1189   -1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1143   -2.2053   -0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3762   -2.4500    1.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1226   -0.6058    2.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6435    1.4376    1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7512   -0.3197   -0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6083    0.6185   -0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2562   -1.6248   -0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0478   -1.2546    1.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5584   -2.1924   -0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8546   -1.3728   -2.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5424   -0.8423   -2.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7979    0.9414   -3.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
 35 34  1  0
 34 36  1  0
 36 37  1  0
 34 33  1  0
 33 31  1  0
 31 32  2  0
 31  2  1  0
  2  1  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
 10  9  1  6
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 13 10  1  0
 30 25  1  0
 35 77  1  0
 35 78  1  0
 35 79  1  0
 34 76  1  6
 36 80  1  0
 36 81  1  0
 37 82  1  0
 33 75  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  4 42  1  0
  5 43  1  0
  6 44  1  0
  7 45  1  0
  8 46  1  0
  9 47  1  0
 11 48  1  0
 11 49  1  0
 11 50  1  0
 13 51  1  1
 14 52  1  6
 15 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  6
 17 57  1  0
 19 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 21 62  1  6
 22 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 26 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
M  END


  Mrv1533004251509362D          

 37 38  0  0  0  0            999 V2000
    9.7651  -11.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7651  -11.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0507  -10.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3362  -11.1178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4796  -10.7053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1941  -11.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1941  -11.9428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9085  -10.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6230  -11.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3375  -10.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0520  -11.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7664  -10.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4809  -11.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1954  -10.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9098  -11.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6243  -10.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1546  -11.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3421   -9.9301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1546  -10.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9299   -9.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0731   -8.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5618  -10.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4186  -11.1339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3371  -10.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9691  -10.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7443  -10.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8876   -9.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3763  -10.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1516  -10.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7835  -11.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5588  -10.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1908  -11.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0475  -12.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2723  -12.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6403  -11.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4804   -9.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9085   -9.8803    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
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  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  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  4  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 24 36  1  0  0  0  0
  8 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0321964

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CO)NC(=O)C(C)=CC=CC=CC=CC1(C)OC1C(C)C(O)C(C)=CC(C)CCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H45NO4/c1-23(18-19-28-16-12-10-13-17-28)21-25(3)29(35)27(5)30-32(6,37-30)20-14-9-7-8-11-15-24(2)31(36)33-26(4)22-34/h7-17,20-21,23,26-27,29-30,34-35H,18-19,22H2,1-6H3,(H,33,36)

> <INCHI_KEY>
NSDCZUSAJCYTGH-UHFFFAOYSA-N

> <FORMULA>
C32H45NO4

> <MOLECULAR_WEIGHT>
507.715

> <EXACT_MASS>
507.334858933

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
61.127897036930314

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-[3-(3-hydroxy-4,6-dimethyl-8-phenyloct-4-en-2-yl)-2-methyloxiran-2-yl]-N-(1-hydroxypropan-2-yl)-2-methylnona-2,4,6,8-tetraenamide

> <ALOGPS_LOGP>
6.16

> <JCHEM_LOGP>
5.6556509833333335

> <ALOGPS_LOGS>
-5.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.097316249182338

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.216133385083314

> <JCHEM_PKA_STRONGEST_BASIC>
-0.17293031696555394

> <JCHEM_POLAR_SURFACE_AREA>
82.09

> <JCHEM_REFRACTIVITY>
157.05239999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-[3-(3-hydroxy-4,6-dimethyl-8-phenyloct-4-en-2-yl)-2-methyloxiran-2-yl]-N-(1-hydroxypropan-2-yl)-2-methylnona-2,4,6,8-tetraenamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      18.228 -22.293   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.228 -20.753   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.895 -19.983   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      15.561 -20.753   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      19.562 -19.983   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      20.896 -20.753   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      20.896 -22.293   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      22.229 -19.983   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.563 -20.753   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.897 -19.983   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.230 -20.753   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      27.564 -19.983   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.898 -20.753   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.231 -19.983   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      31.565 -20.753   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      32.899 -19.983   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.889 -21.163   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      32.372 -18.536   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      33.889 -18.804   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      35.336 -18.277   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      35.603 -16.760   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      36.515 -19.267   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      36.248 -20.783   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      37.963 -18.740   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      39.142 -19.730   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      40.589 -19.203   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      40.857 -17.687   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      41.769 -20.193   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      43.216 -19.666   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      44.396 -20.656   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      45.843 -20.130   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      47.023 -21.119   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      46.755 -22.636   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      45.308 -23.163   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      44.129 -22.173   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      38.230 -17.223   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      22.229 -18.443   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   37                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   16   20                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   36                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   24                                                            
CONECT   37    8                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₅NO₄

Average Mass

507.7150 Da

Monoisotopic Mass

507.33486 Da

IUPAC Name

9-[3-(3-hydroxy-4,6-dimethyl-8-phenyloct-4-en-2-yl)-2-methyloxiran-2-yl]-N-(1-hydroxypropan-2-yl)-2-methylnona-2,4,6,8-tetraenamide

Traditional Name

9-[3-(3-hydroxy-4,6-dimethyl-8-phenyloct-4-en-2-yl)-2-methyloxiran-2-yl]-N-(1-hydroxypropan-2-yl)-2-methylnona-2,4,6,8-tetraenamide

CAS Registry Number

Not Available

SMILES

CC(CO)NC(=O)C(C)=CC=CC=CC=CC1(C)OC1C(C)C(O)C(C)=CC(C)CCC1=CC=CC=C1

InChI Identifier

InChI=1S/C32H45NO4/c1-23(18-19-28-16-12-10-13-17-28)21-25(3)29(35)27(5)30-32(6,37-30)20-14-9-7-8-11-15-24(2)31(36)33-26(4)22-34/h7-17,20-21,23,26-27,29-30,34-35H,18-19,22H2,1-6H3,(H,33,36)

InChI Key

NSDCZUSAJCYTGH-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
Myxococcus stipitatus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty amides

Direct Parent

N-acyl amines

Alternative Parents

Substituents

Monocyclic benzene moiety
N-acyl-amine
Benzenoid
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Organonitrogen compound
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Organooxygen compound
Primary alcohol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	6.16	ALOGPS
logP	5.66	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	14.22	ChemAxon
pKa (Strongest Basic)	-0.17	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	82.09 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	157.05 m³·mol⁻¹	ChemAxon
Polarizability	61.13 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 9-[3-(3-hydroxy-4,6-dimethyl-8-phenyloct-4-en-2-yl)-2-methyloxiran-2-yl]-n-(1-hydroxypropan-2-yl)-2-methylnona-2,4,6,8-tetraenamide (NP0321964)

MOL for NP0321964 (9-[3-(3-hydroxy-4,6-dimethyl-8-phenyloct-4-en-2-yl)-2-methyloxiran-2-yl]-n-(1-hydroxypropan-2-yl)-2-methylnona-2,4,6,8-tetraenamide)

3D MOL for NP0321964 (9-[3-(3-hydroxy-4,6-dimethyl-8-phenyloct-4-en-2-yl)-2-methyloxiran-2-yl]-n-(1-hydroxypropan-2-yl)-2-methylnona-2,4,6,8-tetraenamide)

3D SDF for NP0321964 (9-[3-(3-hydroxy-4,6-dimethyl-8-phenyloct-4-en-2-yl)-2-methyloxiran-2-yl]-n-(1-hydroxypropan-2-yl)-2-methylnona-2,4,6,8-tetraenamide)

3D-SDF for NP0321964 (9-[3-(3-hydroxy-4,6-dimethyl-8-phenyloct-4-en-2-yl)-2-methyloxiran-2-yl]-n-(1-hydroxypropan-2-yl)-2-methylnona-2,4,6,8-tetraenamide)

PDB for NP0321964 (9-[3-(3-hydroxy-4,6-dimethyl-8-phenyloct-4-en-2-yl)-2-methyloxiran-2-yl]-n-(1-hydroxypropan-2-yl)-2-methylnona-2,4,6,8-tetraenamide)

3D PDB for NP0321964 (9-[3-(3-hydroxy-4,6-dimethyl-8-phenyloct-4-en-2-yl)-2-methyloxiran-2-yl]-n-(1-hydroxypropan-2-yl)-2-methylnona-2,4,6,8-tetraenamide)

SMILES for NP0321964 (9-[3-(3-hydroxy-4,6-dimethyl-8-phenyloct-4-en-2-yl)-2-methyloxiran-2-yl]-n-(1-hydroxypropan-2-yl)-2-methylnona-2,4,6,8-tetraenamide)

INCHI for NP0321964 (9-[3-(3-hydroxy-4,6-dimethyl-8-phenyloct-4-en-2-yl)-2-methyloxiran-2-yl]-n-(1-hydroxypropan-2-yl)-2-methylnona-2,4,6,8-tetraenamide)

Structure for NP0321964 (9-[3-(3-hydroxy-4,6-dimethyl-8-phenyloct-4-en-2-yl)-2-methyloxiran-2-yl]-n-(1-hydroxypropan-2-yl)-2-methylnona-2,4,6,8-tetraenamide)

3D Structure for NP0321964 (9-[3-(3-hydroxy-4,6-dimethyl-8-phenyloct-4-en-2-yl)-2-methyloxiran-2-yl]-n-(1-hydroxypropan-2-yl)-2-methylnona-2,4,6,8-tetraenamide)