NP-MRD: Showing NP-Card for 1-(5,6-dimethylhept-3-en-2-yl)-5,5a-dihydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl hexadecanoate (NP0315322)

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Record Information

Version

2.0

Created at

2022-09-11 13:53:50 UTC

Updated at

2022-09-11 13:53:50 UTC

NP-MRD ID

NP0315322

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-(5,6-dimethylhept-3-en-2-yl)-5,5a-dihydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl hexadecanoate

Description

14-(5,6-Dimethylhept-3-en-2-yl)-7,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-5-yl hexadecanoate belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. 1-(5,6-dimethylhept-3-en-2-yl)-5,5a-dihydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl hexadecanoate is found in Bulgaria inquinans. Based on a literature review very few articles have been published on 14-(5,6-dimethylhept-3-en-2-yl)-7,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-5-yl hexadecanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112215532D          

 48 51  0  0  0  0            999 V2000
    4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5749  -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
   15.0039  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7184  -12.3750    0.0000 O   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
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   17.8618  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7589  -14.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6183  -15.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.9773  -15.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6802  -14.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4872  -14.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7421  -13.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1901  -12.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5491  -13.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8040  -12.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1011  -13.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -15.2625    0.0000 O   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  -14.4375    0.0000 O   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
  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  2  0  0  0  0
 16 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
 21 22  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 33  1  4  0  0  0
 35 36  2  0  0  0  0
 36 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
 29 42  1  0  0  0  0
 24 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 22 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 19 48  1  0  0  0  0
M  END

     RDKit          3D

124127  0  0  0  0  0  0  0  0999 V2000
   16.8850    2.7292    1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3274    1.5404    1.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1389    0.9715    1.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0495    2.0296    0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8518    1.5151    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2601    0.3069    0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0698   -0.1400    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4188   -1.3520    0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2291   -1.6964   -0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1517   -2.6065   -1.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8146   -0.7588   -1.6502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1210    0.3248   -1.7889 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3985   -0.1323   -2.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4079   -0.6722   -1.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4073    0.0006   -0.1033 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7936   -0.9849    0.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7840    0.3127    0.4241 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6327   -0.8835    0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9438   -0.4018    1.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6897    0.5601    0.4498 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8887    1.8117    1.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2657    0.3482   -1.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7717    0.1991   -1.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9477    0.2433   -0.1993 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7518   -0.9618    0.1713 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -9.3794   -0.8571    1.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.6437   -1.2847    1.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6232   -0.0945   -0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6587   -1.8770   -0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1187   -0.9117   -0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6234    0.8390    2.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6332    1.0404   -0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3140    1.8737    1.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4950    0.0433    1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1698    1.7679    0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8788    2.1997    1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3092    2.8500    0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1970    2.9720   -1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7191    2.6480   -1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3254    4.0834   -0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2299    2.2833    1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3914    0.6206    0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2192    2.0888   -0.6405 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  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  1
 27 32  1  0
 32 31  1  0
 31 30  1  0
 30 29  1  0
 29 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  1
 46 48  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 48 19  1  0
 46 22  1  0
 42 24  1  0
 29 27  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  0
  5 59  1  0
  6 60  1  0
  6 61  1  0
  7 62  1  0
  7 63  1  0
  8 64  1  0
  8 65  1  0
  9 66  1  0
  9 67  1  0
 10 68  1  0
 10 69  1  0
 11 70  1  0
 11 71  1  0
 12 72  1  0
 12 73  1  0
 13 74  1  0
 13 75  1  0
 14 76  1  0
 14 77  1  0
 15 78  1  0
 15 79  1  0
 19 80  1  6
 20 81  1  0
 20 82  1  0
 21 83  1  0
 21 84  1  0
 23 85  1  0
 23 86  1  0
 23 87  1  0
 24 88  1  1
 25 89  1  0
 25 90  1  0
 26 91  1  0
 26 92  1  0
 28 93  1  0
 28 94  1  0
 28 95  1  0
 32101  1  6
 31 99  1  0
 31100  1  0
 30 97  1  0
 30 98  1  0
 29 96  1  6
 43119  1  0
 44120  1  6
 45121  1  0
 47122  1  0
 48123  1  0
 48124  1  0
 33102  1  6
 34103  1  0
 34104  1  0
 34105  1  0
 35106  1  0
 36107  1  0
 37108  1  1
 38109  1  0
 38110  1  0
 38111  1  0
 39112  1  0
 40113  1  0
 40114  1  0
 40115  1  0
 41116  1  0
 41117  1  0
 41118  1  0
M  END


  Mrv1652309112215532D          

 48 51  0  0  0  0            999 V2000
    4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -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
   15.0039  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -12.3750    0.0000 O   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
   18.5762  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7589  -14.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4622  -16.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2827  -16.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6183  -15.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4253  -15.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9773  -15.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6802  -14.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4872  -14.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7421  -13.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1901  -12.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5491  -13.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8040  -12.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1011  -13.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -15.2625    0.0000 O   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  -14.4375    0.0000 O   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
  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  2  0  0  0  0
 16 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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 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
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 33  1  4  0  0  0
 35 36  2  0  0  0  0
 36 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
 29 42  1  0  0  0  0
 24 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 22 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 19 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0315322

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3=CC(O)C2(O)C1)C(C)C=CC(C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C44H76O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-41(46)48-35-26-29-43(7)39-27-28-42(6)37(34(5)23-22-33(4)32(2)3)24-25-38(42)36(39)30-40(45)44(43,47)31-35/h22-23,30,32-35,37-40,45,47H,8-21,24-29,31H2,1-7H3

> <INCHI_KEY>
HUCZPJCUFQNFOO-UHFFFAOYSA-N

> <FORMULA>
C44H76O4

> <MOLECULAR_WEIGHT>
669.088

> <EXACT_MASS>
668.574360927

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
86.56777057486377

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(5,6-dimethylhept-3-en-2-yl)-7,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl hexadecanoate

> <JCHEM_LOGP>
11.807950454666674

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.56202482832354

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.129551595025053

> <JCHEM_PKA_STRONGEST_BASIC>
-3.413539747757051

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
202.56510000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
14-(5,6-dimethylhept-3-en-2-yl)-7,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       8.002 -23.100   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336 -23.870   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669 -23.100   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003 -23.870   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337 -23.100   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.670 -23.870   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.004 -23.100   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.338 -23.870   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.672 -23.100   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.005 -23.870   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.339 -23.100   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.673 -23.870   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.006 -23.100   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.340 -23.870   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.674 -23.100   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.007 -23.870   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      28.007 -25.410   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      29.341 -23.100   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      30.675 -23.870   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      32.008 -23.100   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      33.342 -23.870   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      33.342 -25.410   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      34.676 -24.640   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      34.676 -26.180   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      36.009 -25.410   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      37.343 -26.180   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      37.343 -27.720   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      38.750 -27.094   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      36.009 -28.490   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      36.330 -29.996   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      37.861 -30.157   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      38.487 -28.750   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      39.994 -28.430   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      41.024 -29.575   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      40.470 -26.966   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      41.976 -26.645   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      42.452 -25.181   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      41.421 -24.036   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      43.958 -24.861   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      44.434 -23.396   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      44.989 -26.005   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      34.676 -27.720   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      33.342 -28.490   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      32.008 -27.720   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      30.675 -28.490   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      32.008 -26.180   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      30.675 -26.950   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      30.675 -25.410   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   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   48                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   46                                             
CONECT   23   22                                                            
CONECT   24   22   25   42                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29   32                                             
CONECT   28   27                                                            
CONECT   29   27   30   42                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27   33                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   29   24   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   22   47   48                                             
CONECT   47   46                                                            
CONECT   48   46   19                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

View in JSmol

Synonyms

Value	Source
14-(5,6-Dimethylhept-3-en-2-yl)-7,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadec-9-en-5-yl hexadecanoic acid	Generator

Chemical Formula

C₄₄H₇₆O₄

Average Mass

669.0880 Da

Monoisotopic Mass

668.57436 Da

IUPAC Name

14-(5,6-dimethylhept-3-en-2-yl)-7,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl hexadecanoate

Traditional Name

14-(5,6-dimethylhept-3-en-2-yl)-7,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl hexadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3=CC(O)C2(O)C1)C(C)C=CC(C)C(C)C

InChI Identifier

InChI=1S/C44H76O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-41(46)48-35-26-29-43(7)39-27-28-42(6)37(34(5)23-22-33(4)32(2)3)24-25-38(42)36(39)30-40(45)44(43,47)31-35/h22-23,30,32-35,37-40,45,47H,8-21,24-29,31H2,1-7H3

InChI Key

HUCZPJCUFQNFOO-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
Bulgaria inquinans	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Steroid esters

Alternative Parents

Substituents

Steroid ester
6-hydroxysteroid
5-hydroxysteroid
Hydroxysteroid
Delta-7-steroid
Cyclic alcohol
Tertiary alcohol
1,2-diol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
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	11.81	ChemAxon
pKa (Strongest Acidic)	13.13	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	202.57 m³·mol⁻¹	ChemAxon
Polarizability	86.57 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

162935068

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-dimethylhept-3-en-2-yl)-5,5a-dihydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl hexadecanoate (NP0315322)

MOL for NP0315322 (1-(5,6-dimethylhept-3-en-2-yl)-5,5a-dihydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl hexadecanoate)

3D MOL for NP0315322 (1-(5,6-dimethylhept-3-en-2-yl)-5,5a-dihydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl hexadecanoate)

3D SDF for NP0315322 (1-(5,6-dimethylhept-3-en-2-yl)-5,5a-dihydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl hexadecanoate)

3D-SDF for NP0315322 (1-(5,6-dimethylhept-3-en-2-yl)-5,5a-dihydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl hexadecanoate)

PDB for NP0315322 (1-(5,6-dimethylhept-3-en-2-yl)-5,5a-dihydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl hexadecanoate)

3D PDB for NP0315322 (1-(5,6-dimethylhept-3-en-2-yl)-5,5a-dihydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl hexadecanoate)

SMILES for NP0315322 (1-(5,6-dimethylhept-3-en-2-yl)-5,5a-dihydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl hexadecanoate)

INCHI for NP0315322 (1-(5,6-dimethylhept-3-en-2-yl)-5,5a-dihydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl hexadecanoate)

Structure for NP0315322 (1-(5,6-dimethylhept-3-en-2-yl)-5,5a-dihydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl hexadecanoate)

3D Structure for NP0315322 (1-(5,6-dimethylhept-3-en-2-yl)-5,5a-dihydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl hexadecanoate)