NP-MRD: Showing NP-Card for 1-(5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-7-(tetradecyloxy)-tetradecahydro-1h-cyclopenta[a]phenanthrene (NP0256698)

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Record Information

Version

2.0

Created at

2022-09-07 21:36:44 UTC

Updated at

2022-09-07 21:36:44 UTC

NP-MRD ID

NP0256698

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-(5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-7-(tetradecyloxy)-tetradecahydro-1h-cyclopenta[a]phenanthrene

Description

14-(5,6-Dimethylheptan-2-yl)-2,15-dimethyl-5-(tetradecyloxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecane belongs to the class of organic compounds known as ergostane steroids. These are steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position. Based on a literature review very few articles have been published on 14-(5,6-dimethylheptan-2-yl)-2,15-dimethyl-5-(tetradecyloxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecane.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072223362D          

 43 46  0  0  0  0            999 V2000
   -8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.9625    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
    4.2868  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4694  -11.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3289  -12.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358  -11.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879  -12.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3908  -11.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1977  -10.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4527  -10.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9007   -9.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2597  -10.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5146   -9.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8117  -10.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933  -12.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728  -12.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    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  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
 19 21  1  0  0  0  0
 21 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
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 30 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 24 42  1  0  0  0  0
 28 42  1  0  0  0  0
 21 43  1  0  0  0  0
 16 43  1  0  0  0  0
M  END

     RDKit          3D

121124  0  0  0  0  0  0  0  0999 V2000
   13.1007   -0.8860   -0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2863    0.3409   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1007    0.9484    0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3603    0.1336    1.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6846   -1.1004    1.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5984   -0.8499    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5014    0.0336    0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4154    0.2900   -0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7261   -0.9381   -0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543   -1.7289    0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3954   -2.9236   -0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4084   -2.6767   -1.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2121   -1.9092   -1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.4749   -0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084   -0.0963   -0.5313 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7593    1.2217   -0.1687 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1516    1.2670    1.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1425    2.3580    1.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0573    2.1030    0.3048 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6634    3.5258    0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9402    1.1182    0.9559 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0540    1.6530    1.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3014    2.0588    1.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7289    1.3052   -0.0688 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9513    2.4019   -1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0469    0.5868    0.0085 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6354    0.3563    1.3493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8442   -0.5211    2.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9610   -0.4148    1.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9882    0.2771    0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2797   -0.5014    0.2854 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.8986   -0.7738    1.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2881   -1.6412   -0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9757   -1.1334   -2.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4526   -2.8192   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8539   -0.6495   -0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4121   -0.8838   -1.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7127    0.4104   -0.6792 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5299    0.0440    0.1216 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4377   -0.5348   -0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7835    0.4687   -1.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5238    1.7959   -1.0438 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9924    2.0440   -1.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4055   -1.8112   -0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8144   -0.8150   -1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1317   -1.0719   -1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1416    0.2211    0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7235    1.1396   -0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3798    1.9127    1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3645    1.2850   -0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0680   -0.1713    2.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5831    0.7788    2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2100   -1.5539    2.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3247   -1.9124    0.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0459   -0.2695   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9162    1.0258    0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8755    0.7904   -1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6729    0.9590    0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4826   -1.5721   -1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9870   -0.6560   -1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9031   -2.1799    0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4718   -1.1958    0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8339   -3.4467    0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8590   -0.1675    0.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6901    0.2784    1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0470    2.5014   -1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3654   -0.6002   -1.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2135   -1.1795   -2.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2860    0.7943   -1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8093   -0.8059    0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6991   -1.0062   -0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8881   -1.3608   -1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351    0.0057   -2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9321    2.5697   -1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1436    3.1177   -0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2713    1.8556   -2.1858 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  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 42  1  0
 42 41  1  0
 41 40  1  0
 40 39  1  0
 39 38  1  0
 38 37  1  0
 37 36  1  0
 36 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 26 24  1  0
 24 25  1  6
 24 23  1  0
 23 22  1  0
 22 21  1  0
 42 43  1  0
 43 16  1  0
 21 19  1  0
 21 39  1  0
 24 38  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  0
  6 56  1  0
  7 57  1  0
  7 58  1  0
  8 59  1  0
  8 60  1  0
  9 61  1  0
  9 62  1  0
 10 63  1  0
 10 64  1  0
 11 65  1  0
 11 66  1  0
 12 67  1  0
 12 68  1  0
 13 69  1  0
 13 70  1  0
 14 71  1  0
 14 72  1  0
 16 73  1  1
 17 74  1  0
 17 75  1  0
 18 76  1  0
 18 77  1  0
 20 78  1  0
 20 79  1  0
 20 80  1  0
 42119  1  6
 41117  1  0
 41118  1  0
 40115  1  0
 40116  1  0
 39114  1  1
 38113  1  6
 37111  1  0
 37112  1  0
 36109  1  0
 36110  1  0
 26 89  1  6
 27 90  1  1
 28 91  1  0
 28 92  1  0
 28 93  1  0
 29 94  1  0
 29 95  1  0
 30 96  1  0
 30 97  1  0
 31 98  1  6
 32 99  1  0
 32100  1  0
 32101  1  0
 33102  1  0
 34103  1  0
 34104  1  0
 34105  1  0
 35106  1  0
 35107  1  0
 35108  1  0
 25 86  1  0
 25 87  1  0
 25 88  1  0
 23 84  1  0
 23 85  1  0
 22 82  1  0
 22 83  1  0
 21 81  1  1
 43120  1  0
 43121  1  0
M  END


  Mrv1652309072223362D          

 43 46  0  0  0  0            999 V2000
   -8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.9625    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
    4.2868  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4694  -11.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3289  -12.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358  -11.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879  -12.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3908  -11.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1977  -10.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4527  -10.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9007   -9.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2597  -10.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5146   -9.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8117  -10.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933  -12.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728  -12.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    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  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
 19 21  1  0  0  0  0
 21 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
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 30 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 24 42  1  0  0  0  0
 28 42  1  0  0  0  0
 21 43  1  0  0  0  0
 16 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0256698

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCOC1CCC2(C)C(CCC3C4CCC(C(C)CCC(C)C(C)C)C4(C)CCC23)C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H78O/c1-8-9-10-11-12-13-14-15-16-17-18-19-30-43-36-26-28-41(6)35(31-36)22-23-37-39-25-24-38(42(39,7)29-27-40(37)41)34(5)21-20-33(4)32(2)3/h32-40H,8-31H2,1-7H3

> <INCHI_KEY>
CHSUSALJIGYQFO-UHFFFAOYSA-N

> <FORMULA>
C42H78O

> <MOLECULAR_WEIGHT>
599.085

> <EXACT_MASS>
598.605267132

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
83.25175043829039

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(5,6-dimethylheptan-2-yl)-2,15-dimethyl-5-(tetradecyloxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane

> <JCHEM_LOGP>
14.218199776666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.14453612891027

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
188.9499

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
14-(5,6-dimethylheptan-2-yl)-2,15-dimethyl-5-(tetradecyloxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0     -16.004 -16.940   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.670 -17.710   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.337 -16.940   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.003 -17.710   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.669 -16.940   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.336 -17.710   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002 -16.940   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668 -17.710   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001 -17.710   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334 -17.710   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334 -17.710   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.667 -16.940   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.001 -17.710   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668 -17.710   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335 -20.020   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335 -21.560   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668 -22.330   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002 -20.020   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336 -19.250   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669 -20.020   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.076 -20.934   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.814 -22.590   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.320 -22.270   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.351 -23.415   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.796 -20.806   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.302 -20.485   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.778 -19.021   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.748 -17.876   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.285 -18.701   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.761 -17.236   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.315 -19.845   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.188 -23.997   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.656 -23.836   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.336 -22.330   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.001 -19.250   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                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   43                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   25                                             
CONECT   20   19                                                            
CONECT   21   19   22   43                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   42                                                  
CONECT   25   24   19   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30   42                                             
CONECT   29   28                                                            
CONECT   30   28   31   40                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   30   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   24   28                                                  
CONECT   43   21   16                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₇₈O

Average Mass

599.0850 Da

Monoisotopic Mass

598.60527 Da

IUPAC Name

14-(5,6-dimethylheptan-2-yl)-2,15-dimethyl-5-(tetradecyloxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane

Traditional Name

14-(5,6-dimethylheptan-2-yl)-2,15-dimethyl-5-(tetradecyloxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCOC1CCC2(C)C(CCC3C4CCC(C(C)CCC(C)C(C)C)C4(C)CCC23)C1

InChI Identifier

InChI=1S/C42H78O/c1-8-9-10-11-12-13-14-15-16-17-18-19-30-43-36-26-28-41(6)35(31-36)22-23-37-39-25-24-38(42(39,7)29-27-40(37)41)34(5)21-20-33(4)32(2)3/h32-40H,8-31H2,1-7H3

InChI Key

CHSUSALJIGYQFO-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergostane steroids. These are steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergostane steroids

Alternative Parents

Substituents

Ergostane-skeleton
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen 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	14.22	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	188.95 m³·mol⁻¹	ChemAxon
Polarizability	83.25 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

163066276

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-(5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-7-(tetradecyloxy)-tetradecahydro-1h-cyclopenta[a]phenanthrene (NP0256698)

MOL for NP0256698 (1-(5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-7-(tetradecyloxy)-tetradecahydro-1h-cyclopenta[a]phenanthrene)

3D MOL for NP0256698 (1-(5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-7-(tetradecyloxy)-tetradecahydro-1h-cyclopenta[a]phenanthrene)

3D SDF for NP0256698 (1-(5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-7-(tetradecyloxy)-tetradecahydro-1h-cyclopenta[a]phenanthrene)

3D-SDF for NP0256698 (1-(5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-7-(tetradecyloxy)-tetradecahydro-1h-cyclopenta[a]phenanthrene)

PDB for NP0256698 (1-(5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-7-(tetradecyloxy)-tetradecahydro-1h-cyclopenta[a]phenanthrene)

3D PDB for NP0256698 (1-(5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-7-(tetradecyloxy)-tetradecahydro-1h-cyclopenta[a]phenanthrene)

SMILES for NP0256698 (1-(5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-7-(tetradecyloxy)-tetradecahydro-1h-cyclopenta[a]phenanthrene)

INCHI for NP0256698 (1-(5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-7-(tetradecyloxy)-tetradecahydro-1h-cyclopenta[a]phenanthrene)

Structure for NP0256698 (1-(5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-7-(tetradecyloxy)-tetradecahydro-1h-cyclopenta[a]phenanthrene)

3D Structure for NP0256698 (1-(5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-7-(tetradecyloxy)-tetradecahydro-1h-cyclopenta[a]phenanthrene)