NP-MRD: Showing NP-Card for methyl 2-methyl-2-[5,9,10-trimethyl-13-(6-methyl-4-oxohepta-2,5-dien-2-yl)-3-oxo-2-oxatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁴]hexadecan-6-yl]propanoate (NP0184848)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-09-04 00:04:54 UTC

Updated at

2022-09-04 00:04:54 UTC

NP-MRD ID

NP0184848

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-methyl-2-[5,9,10-trimethyl-13-(6-methyl-4-oxohepta-2,5-dien-2-yl)-3-oxo-2-oxatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁴]hexadecan-6-yl]propanoate

Description

Methyl 2-methyl-2-[5,9,10-trimethyl-13-(6-methyl-4-oxohepta-2,5-dien-2-yl)-3-oxo-2-oxatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁴]Hexadecan-6-yl]propanoate belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. methyl 2-methyl-2-[5,9,10-trimethyl-13-(6-methyl-4-oxohepta-2,5-dien-2-yl)-3-oxo-2-oxatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁴]hexadecan-6-yl]propanoate is found in Viburnum dilatatum. Methyl 2-methyl-2-[5,9,10-trimethyl-13-(6-methyl-4-oxohepta-2,5-dien-2-yl)-3-oxo-2-oxatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁴]Hexadecan-6-yl]propanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171523592D          

 36 39  0  0  0  0            999 V2000
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   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
   -0.4125    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    2.8579    1.6500    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1934    1.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2564   -0.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634   -0.7695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0015    0.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5535    0.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2986    1.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3605    0.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   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 O   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
   -0.0000    1.6500    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11 20  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  4  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 22 30  1  0  0  0  0
 14 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
  8 35  1  0  0  0  0
 13 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END

     RDKit          3D

 82 85  0  0  0  0  0  0  0  0999 V2000
    7.0471   -1.8808    0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1463   -1.0214    0.0896 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2938   -1.5024   -0.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3793   -2.7231   -1.1572 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3086   -0.6523   -1.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146   -1.4171   -2.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1751    0.3981   -2.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4365    0.1234   -0.6585 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4816    0.9734   -1.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099    1.8890   -0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    1.4168    0.6410 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0278    2.2303    1.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4063   -0.0437    0.7903 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4948   -0.8820   -0.0077 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8266   -0.2456   -0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2238    0.6463    0.7112 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5091    1.3843    0.5297 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6745    0.6510    0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7080    0.2257   -1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6785    0.4568    0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9328   -0.1865    0.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6844   -0.1433    1.8132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4671   -0.8841   -0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6759   -1.4502   -0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1032   -2.1484   -1.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5289   -1.3842    0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1112    2.5982   -0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8011    2.9610    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2227    1.7260    1.0426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3049    1.8903    2.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2879   -2.0796    0.7697 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5379   -2.5630    1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6163   -3.3487    2.1716 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6921   -2.0561    0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8254   -0.5454    0.4966 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6901   -0.3480    1.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9316   -2.9432    0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9398   -1.7318    1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1041   -1.5590    0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0299   -2.4714   -2.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5337   -1.4014   -2.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9256   -1.0740   -3.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6693    0.6876   -3.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1828    0.0249   -2.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2603    1.3246   -1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1467    0.9014   -0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9221    0.4377   -2.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1730    1.6362   -2.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7058    2.0970   -1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0720    2.9188   -0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6532    3.3040    1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084    1.9037    2.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0752    2.3714    1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2657   -0.2656    1.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8920   -1.2786   -0.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388    0.2150   -1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5498   -1.0746   -0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3887   -0.0101    1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8242    1.8133    1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6511   -0.8447   -1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577    0.6958   -1.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5955    0.6405   -1.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4985    0.9110    1.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9129   -1.0014   -1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5342   -3.0960   -1.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1893   -2.3458   -1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8259   -1.4742   -2.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4875   -1.9292    0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8340   -0.3432    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1272   -1.9054    1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8124    3.4347   -0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9722    2.3798   -1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0942    3.7212    1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1707    3.5260   -0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3545    1.9154    2.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1378    1.0054    3.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1281    2.8554    2.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5834   -2.5771    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6100   -2.4678   -0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2631   -1.2627    2.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0419   -0.1792    2.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4432    0.4506    1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  1
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 14 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  1
 35  8  1  0
 29 11  1  0
 35 13  1  0
 29 16  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  6 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  1
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 12 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  1
 14 55  1  6
 15 56  1  0
 15 57  1  0
 16 58  1  1
 17 59  1  1
 27 71  1  0
 27 72  1  0
 28 73  1  0
 28 74  1  0
 30 75  1  0
 30 76  1  0
 30 77  1  0
 19 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 23 64  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 26 70  1  0
 34 78  1  0
 34 79  1  0
 36 80  1  0
 36 81  1  0
 36 82  1  0
M  END


  Mrv1533004171523592D          

 36 39  0  0  0  0            999 V2000
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   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
   -0.4125    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    2.8579    1.6500    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1934    1.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2564   -0.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634   -0.7695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0015    0.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5535    0.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2986    1.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3605    0.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   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 O   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
   -0.0000    1.6500    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11 20  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  4  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 22 30  1  0  0  0  0
 14 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
  8 35  1  0  0  0  0
 13 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0184848

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C(C)(C)C1CCC2(C)C3C(CC4C(CCC24C)C(C)=CC(=O)C=C(C)C)OC(=O)CC13C

> <INCHI_IDENTIFIER>
InChI=1S/C31H46O5/c1-18(2)14-20(32)15-19(3)21-10-12-30(7)22(21)16-23-26-29(6,17-25(33)36-23)24(11-13-31(26,30)8)28(4,5)27(34)35-9/h14-15,21-24,26H,10-13,16-17H2,1-9H3

> <INCHI_KEY>
SPMYJPIKJGOLOZ-UHFFFAOYSA-N

> <FORMULA>
C31H46O5

> <MOLECULAR_WEIGHT>
498.704

> <EXACT_MASS>
498.334524581

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
58.071814964382455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-methyl-2-[5,9,10-trimethyl-13-(6-methyl-4-oxohepta-2,5-dien-2-yl)-3-oxo-2-oxatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁴]hexadecan-6-yl]propanoate

> <ALOGPS_LOGP>
5.39

> <JCHEM_LOGP>
6.35819110033333

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.925659430377993

> <JCHEM_POLAR_SURFACE_AREA>
69.67000000000002

> <JCHEM_REFRACTIVITY>
141.9448

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.42e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-methyl-2-[5,9,10-trimethyl-13-(6-methyl-4-oxohepta-2,5-dien-2-yl)-3-oxo-2-oxatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁴]hexadecan-6-yl]propanoate

> <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      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.770   3.286   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.770   5.954   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.799  -0.476   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.705   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.799   2.016   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.961   2.947   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.275  -1.941   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.782  -2.261   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.812  -1.116   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      11.318  -1.436   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.336   0.348   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.367   1.493   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.891   2.957   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.873   1.173   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.245  -3.085   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.000   3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9   35                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   20                                             
CONECT   12   11                                                            
CONECT   13   11   14   35                                                  
CONECT   14   13   15   31                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   11   16   21                                             
CONECT   21   20                                                            
CONECT   22   17   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   22                                                            
CONECT   31   14   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34    8   13   36                                             
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

View in JSmol

Synonyms

Value	Source
Methyl 2-methyl-2-[5,9,10-trimethyl-13-(6-methyl-4-oxohepta-2,5-dien-2-yl)-3-oxo-2-oxatetracyclo[7.6.1.0,.0,]hexadecan-6-yl]propanoic acid	Generator
Methyl 2-methyl-2-[5,9,10-trimethyl-13-(6-methyl-4-oxohepta-2,5-dien-2-yl)-3-oxo-2-oxatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁴]hexadecan-6-yl]propanoic acid	Generator

Chemical Formula

C₃₁H₄₆O₅

Average Mass

498.7040 Da

Monoisotopic Mass

498.33452 Da

IUPAC Name

methyl 2-methyl-2-[5,9,10-trimethyl-13-(6-methyl-4-oxohepta-2,5-dien-2-yl)-3-oxo-2-oxatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁴]hexadecan-6-yl]propanoate

Traditional Name

methyl 2-methyl-2-[5,9,10-trimethyl-13-(6-methyl-4-oxohepta-2,5-dien-2-yl)-3-oxo-2-oxatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁴]hexadecan-6-yl]propanoate

CAS Registry Number

Not Available

SMILES

COC(=O)C(C)(C)C1CCC2(C)C3C(CC4C(CCC24C)C(C)=CC(=O)C=C(C)C)OC(=O)CC13C

InChI Identifier

InChI=1S/C31H46O5/c1-18(2)14-20(32)15-19(3)21-10-12-30(7)22(21)16-23-26-29(6,17-25(33)36-23)24(11-13-31(26,30)8)28(4,5)27(34)35-9/h14-15,21-24,26H,10-13,16-17H2,1-9H3

InChI Key

SPMYJPIKJGOLOZ-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
Viburnum dilatatum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Delta valerolactone
Delta_valerolactone
Dicarboxylic acid or derivatives
Oxane
Acryloyl-group
Enone
Methyl ester
Alpha,beta-unsaturated ketone
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	5.39	ALOGPS
logP	6.36	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	69.67 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	141.94 m³·mol⁻¹	ChemAxon
Polarizability	58.07 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

85252801

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 2-methyl-2-[5,9,10-trimethyl-13-(6-methyl-4-oxohepta-2,5-dien-2-yl)-3-oxo-2-oxatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁴]hexadecan-6-yl]propanoate (NP0184848)

MOL for NP0184848 (methyl 2-methyl-2-[5,9,10-trimethyl-13-(6-methyl-4-oxohepta-2,5-dien-2-yl)-3-oxo-2-oxatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁴]hexadecan-6-yl]propanoate)

3D MOL for NP0184848 (methyl 2-methyl-2-[5,9,10-trimethyl-13-(6-methyl-4-oxohepta-2,5-dien-2-yl)-3-oxo-2-oxatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁴]hexadecan-6-yl]propanoate)

3D SDF for NP0184848 (methyl 2-methyl-2-[5,9,10-trimethyl-13-(6-methyl-4-oxohepta-2,5-dien-2-yl)-3-oxo-2-oxatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁴]hexadecan-6-yl]propanoate)

3D-SDF for NP0184848 (methyl 2-methyl-2-[5,9,10-trimethyl-13-(6-methyl-4-oxohepta-2,5-dien-2-yl)-3-oxo-2-oxatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁴]hexadecan-6-yl]propanoate)

PDB for NP0184848 (methyl 2-methyl-2-[5,9,10-trimethyl-13-(6-methyl-4-oxohepta-2,5-dien-2-yl)-3-oxo-2-oxatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁴]hexadecan-6-yl]propanoate)

3D PDB for NP0184848 (methyl 2-methyl-2-[5,9,10-trimethyl-13-(6-methyl-4-oxohepta-2,5-dien-2-yl)-3-oxo-2-oxatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁴]hexadecan-6-yl]propanoate)

SMILES for NP0184848 (methyl 2-methyl-2-[5,9,10-trimethyl-13-(6-methyl-4-oxohepta-2,5-dien-2-yl)-3-oxo-2-oxatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁴]hexadecan-6-yl]propanoate)

INCHI for NP0184848 (methyl 2-methyl-2-[5,9,10-trimethyl-13-(6-methyl-4-oxohepta-2,5-dien-2-yl)-3-oxo-2-oxatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁴]hexadecan-6-yl]propanoate)

Structure for NP0184848 (methyl 2-methyl-2-[5,9,10-trimethyl-13-(6-methyl-4-oxohepta-2,5-dien-2-yl)-3-oxo-2-oxatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁴]hexadecan-6-yl]propanoate)

3D Structure for NP0184848 (methyl 2-methyl-2-[5,9,10-trimethyl-13-(6-methyl-4-oxohepta-2,5-dien-2-yl)-3-oxo-2-oxatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁴]hexadecan-6-yl]propanoate)