NP-MRD: Showing NP-Card for 1-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-5-oxo-tetradecahydrocyclopenta[a]phenanthren-7-yl tetradecanoate (NP0214143)

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Record Information

Version

2.0

Created at

2022-09-05 13:21:50 UTC

Updated at

2022-09-05 13:21:51 UTC

NP-MRD ID

NP0214143

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-5-oxo-tetradecahydrocyclopenta[a]phenanthren-7-yl tetradecanoate

Description

14-(3,4-Dihydroxy-5,6-dimethylheptan-2-yl)-2,15-dimethyl-8-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl tetradecanoate belongs to the class of organic compounds known as ecdysteroids. These are polyhydroxylated oxosteroids possessing a cyclopentano-perhydro-phenantrene with beta side-chain at C-17, which is the product of terpene biosynthesis through mevalonic acid, cholesterol and related sterols. Ecdysteroids are found in certain plants and animals. 1-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-5-oxo-tetradecahydrocyclopenta[a]phenanthren-7-yl tetradecanoate is found in Lilium longiflorum. 14-(3,4-Dihydroxy-5,6-dimethylheptan-2-yl)-2,15-dimethyl-8-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl tetradecanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004151516582D          

 47 50  0  0  0  0            999 V2000
    3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6154  -13.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4749  -14.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1393  -14.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3188  -14.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2818  -13.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8339  -14.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5368  -13.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9847  -12.5953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3438  -13.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8958  -13.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5987  -12.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0467  -11.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4057  -12.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6606  -11.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9577  -12.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 20 35  1  0  0  0  0
 35 36  1  0  0  0  0
 17 36  1  0  0  0  0
 27 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
M  END

     RDKit          3D

121124  0  0  0  0  0  0  0  0999 V2000
   13.9614   -2.3769    0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8599   -1.1929    1.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9419    0.1157    0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8489    1.3250    1.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6899    1.5542    2.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3417    1.6775    1.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7982    0.4654    1.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3787    0.7820    0.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8213   -0.4586    0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486   -0.2334   -0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4573    0.1980    0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0938    0.4053   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0919    1.4534   -1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7067    1.5625   -1.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5373    2.3632   -2.5953 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6071    0.8989   -1.1483 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043    1.0604   -1.7052 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4411    1.6905   -0.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0049    1.7330   -0.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5278    0.4309   -1.6054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6319    0.8060   -3.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4480   -0.5629   -1.3411 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8044   -0.2956   -2.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898   -1.9082   -1.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5913   -2.6978   -2.3484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0827   -2.2607   -0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9272   -1.0893   -0.1349 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8742    0.0616   -1.1062 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9018   -0.1865   -2.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2811   -0.4298   -1.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4524   -0.6734   -0.1950 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5259    0.7066    0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6700   -1.5012    0.0417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3403   -1.5701    1.3134 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5172   -2.5750    1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9136   -0.5436    2.1442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3681   -1.3980    3.3084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2041    0.1294    1.8663 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6526    0.8170    3.0450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3598    1.1451    0.7912 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1393    0.7357   -0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7759    1.6962    0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9854    2.7480   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8180    0.6333    0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1783   -2.9363   -0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7080   -2.8219   -0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3099   -1.4970    0.2153 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5922   -2.1400   -0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9552   -2.6440    0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3720   -3.2373    1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9187   -1.2804    2.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7222   -1.2898    2.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3909    0.1269   -0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0562    0.1473    0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9143    2.2074    0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8034    1.3723    2.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9150    2.5209    3.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6767    0.8016    3.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3039    2.5325    1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5862    1.9990    2.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3864    0.0092    0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3387   -0.6653    1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7801    1.0432    1.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943   -0.5453   -0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3591    0.7448    0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8088    1.2244   -1.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4446    2.4045   -0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4239    1.7852   -2.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811    1.2876    0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7880    2.7673   -0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3424    2.6204   -1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0440    0.0282   -3.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6873   -0.4110   -3.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2882   -2.4697    1.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7235   -0.7523    3.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1249    0.9100   -0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4939   -0.2975   -0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8190    1.3705   -1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.5348    2.3453   -1.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6463    3.5578    0.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0463    3.1885   -0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4602   -0.2735    0.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6860    1.0109    0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3015    0.3290    1.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7379   -3.4558   -1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2865   -3.5901    0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5565   -2.8180   -1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1512   -3.6357    0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3684   -1.6967    1.3011 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  6
 20 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  1
 31 33  1  0
 33 45  1  0
 45 46  1  0
 46 47  1  0
 47 27  1  0
 27 26  1  0
 26 24  1  0
 24 25  2  0
 24 22  1  0
 22 23  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 23 17  1  0
 22 20  1  0
 27 28  1  0
 47 31  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  2 52  1  0
  3 53  1  0
  3 54  1  0
  4 55  1  0
  4 56  1  0
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  5 58  1  0
  6 59  1  0
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  7 61  1  0
  7 62  1  0
  8 63  1  0
  8 64  1  0
  9 65  1  0
  9 66  1  0
 10 67  1  0
 10 68  1  0
 11 69  1  0
 11 70  1  0
 12 71  1  0
 12 72  1  0
 13 73  1  0
 13 74  1  0
 17 75  1  6
 18 76  1  0
 18 77  1  0
 19 78  1  0
 19 79  1  0
 21 80  1  0
 21 81  1  0
 21 82  1  0
 28 89  1  1
 29 90  1  0
 29 91  1  0
 30 92  1  0
 30 93  1  0
 32 94  1  0
 32 95  1  0
 32 96  1  0
 33 97  1  6
 45117  1  0
 45118  1  0
 46119  1  0
 46120  1  0
 47121  1  1
 27 88  1  1
 26 86  1  0
 26 87  1  0
 22 83  1  1
 23 84  1  0
 23 85  1  0
 34 98  1  1
 35 99  1  0
 35100  1  0
 35101  1  0
 36102  1  1
 37103  1  0
 38104  1  6
 39105  1  0
 40106  1  1
 41107  1  0
 41108  1  0
 41109  1  0
 42110  1  0
 43111  1  0
 43112  1  0
 43113  1  0
 44114  1  0
 44115  1  0
 44116  1  0
M  END


  Mrv1533004151516582D          

 47 50  0  0  0  0            999 V2000
    3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6154  -13.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4749  -14.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1393  -14.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3188  -14.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2818  -13.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8339  -14.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5368  -13.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9847  -12.5953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3438  -13.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8958  -13.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5987  -12.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0467  -11.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4057  -12.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6606  -11.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9577  -12.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 20 35  1  0  0  0  0
 35 36  1  0  0  0  0
 17 36  1  0  0  0  0
 27 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0214143

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC(=O)C2C1)C(C)C(O)C(O)C(C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C42H74O5/c1-8-9-10-11-12-13-14-15-16-17-18-19-38(44)47-31-22-24-42(7)35-23-25-41(6)33(30(5)40(46)39(45)29(4)28(2)3)20-21-34(41)32(35)27-37(43)36(42)26-31/h28-36,39-40,45-46H,8-27H2,1-7H3

> <INCHI_KEY>
QHXCSFDQHIRPOP-UHFFFAOYSA-N

> <FORMULA>
C42H74O5

> <MOLECULAR_WEIGHT>
659.049

> <EXACT_MASS>
658.553625483

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
83.77677914255324

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-2,15-dimethyl-8-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl tetradecanoate

> <ALOGPS_LOGP>
7.97

> <JCHEM_LOGP>
10.608438963333338

> <ALOGPS_LOGS>
-6.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.080791336751911

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.655674676585797

> <JCHEM_PKA_STRONGEST_BASIC>
-3.254723053919168

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
192.24880000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-2,15-dimethyl-8-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl tetradecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0       6.668 -20.790   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002 -21.560   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336 -20.790   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669 -21.560   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003 -20.790   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.337 -21.560   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.670 -20.790   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.004 -21.560   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.338 -20.790   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.672 -21.560   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.005 -20.790   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.339 -21.560   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.673 -20.790   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.006 -21.560   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      24.006 -23.100   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      25.340 -20.790   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      26.674 -21.560   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.007 -20.790   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.341 -21.560   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.341 -23.100   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      30.675 -22.330   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      30.675 -23.870   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      32.008 -23.100   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      33.342 -23.870   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      33.342 -25.410   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      34.749 -24.784   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      34.486 -26.440   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      33.860 -27.847   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      32.328 -27.686   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      32.008 -26.180   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      30.675 -25.410   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      29.341 -26.180   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      28.007 -25.410   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      26.674 -26.180   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      28.007 -23.870   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      26.674 -23.100   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      35.993 -26.120   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      37.023 -27.265   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      36.469 -24.656   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      35.438 -23.511   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      37.975 -24.335   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      39.005 -25.480   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      38.451 -22.871   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      37.420 -21.726   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      39.957 -22.551   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      40.433 -21.086   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      40.988 -23.695   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   36                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   35                                             
CONECT   21   20                                                            
CONECT   22   20   23   31                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27   30                                             
CONECT   26   25                                                            
CONECT   27   25   28   37                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25   31                                                  
CONECT   31   30   22   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   20   36                                                  
CONECT   36   35   17                                                       
CONECT   37   27   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

View in JSmol

Synonyms

Value	Source
14-(3,4-Dihydroxy-5,6-dimethylheptan-2-yl)-2,15-dimethyl-8-oxotetracyclo[8.7.0.0,.0,]heptadecan-5-yl tetradecanoic acid	Generator
14-(3,4-Dihydroxy-5,6-dimethylheptan-2-yl)-2,15-dimethyl-8-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl tetradecanoic acid	Generator

Chemical Formula

C₄₂H₇₄O₅

Average Mass

659.0490 Da

Monoisotopic Mass

658.55363 Da

IUPAC Name

14-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-2,15-dimethyl-8-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl tetradecanoate

Traditional Name

14-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-2,15-dimethyl-8-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl tetradecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC(=O)C2C1)C(C)C(O)C(O)C(C)C(C)C

InChI Identifier

InChI=1S/C42H74O5/c1-8-9-10-11-12-13-14-15-16-17-18-19-38(44)47-31-22-24-42(7)35-23-25-41(6)33(30(5)40(46)39(45)29(4)28(2)3)20-21-34(41)32(35)27-37(43)36(42)26-31/h28-36,39-40,45-46H,8-27H2,1-7H3

InChI Key

QHXCSFDQHIRPOP-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
Lilium longiflorum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ecdysteroids. These are polyhydroxylated oxosteroids possessing a cyclopentano-perhydro-phenantrene with beta side-chain at C-17, which is the product of terpene biosynthesis through mevalonic acid, cholesterol and related sterols. Ecdysteroids are found in certain plants and animals.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ecdysteroids

Direct Parent

Ecdysteroids

Alternative Parents

Substituents

Ecdysteroid
Dihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
23-hydroxysteroid
Bile acid, alcohol, or derivatives
22-hydroxysteroid
Steroid ester
6-oxosteroid
Oxosteroid
Hydroxysteroid
1,2-diol
Carboxylic acid ester
Secondary alcohol
Ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organooxygen compound
Organic oxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	7.97	ALOGPS
logP	10.61	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	13.66	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	192.25 m³·mol⁻¹	ChemAxon
Polarizability	83.78 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	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

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 1-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-5-oxo-tetradecahydrocyclopenta[a]phenanthren-7-yl tetradecanoate (NP0214143)

MOL for NP0214143 (1-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-5-oxo-tetradecahydrocyclopenta[a]phenanthren-7-yl tetradecanoate)

3D MOL for NP0214143 (1-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-5-oxo-tetradecahydrocyclopenta[a]phenanthren-7-yl tetradecanoate)

3D SDF for NP0214143 (1-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-5-oxo-tetradecahydrocyclopenta[a]phenanthren-7-yl tetradecanoate)

3D-SDF for NP0214143 (1-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-5-oxo-tetradecahydrocyclopenta[a]phenanthren-7-yl tetradecanoate)

PDB for NP0214143 (1-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-5-oxo-tetradecahydrocyclopenta[a]phenanthren-7-yl tetradecanoate)

3D PDB for NP0214143 (1-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-5-oxo-tetradecahydrocyclopenta[a]phenanthren-7-yl tetradecanoate)

SMILES for NP0214143 (1-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-5-oxo-tetradecahydrocyclopenta[a]phenanthren-7-yl tetradecanoate)

INCHI for NP0214143 (1-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-5-oxo-tetradecahydrocyclopenta[a]phenanthren-7-yl tetradecanoate)

Structure for NP0214143 (1-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-5-oxo-tetradecahydrocyclopenta[a]phenanthren-7-yl tetradecanoate)

3D Structure for NP0214143 (1-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-5-oxo-tetradecahydrocyclopenta[a]phenanthren-7-yl tetradecanoate)