NP-MRD: Showing NP-Card for (1r,3ar,5s,5ar,7s,9ar,9bs,11ar)-1-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-5a,7-dihydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-yl hexadecanoate (NP0199796)

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Record Information

Version

2.0

Created at

2022-09-04 18:30:07 UTC

Updated at

2022-09-04 18:30:07 UTC

NP-MRD ID

NP0199796

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

CHEMBL3353026 belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. (1r,3ar,5s,5ar,7s,9ar,9bs,11ar)-1-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-5a,7-dihydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-yl hexadecanoate is found in Aspergillus awamori. Based on a literature review very few articles have been published on CHEMBL3353026.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042220302D          

 48 51  0  0  1  0            999 V2000
    6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    8.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2907    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.7197    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    8.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1878    7.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.8912    9.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7117    9.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0472    8.8020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.8542    8.6305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.1091    7.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4062    9.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2132    9.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7652    9.6852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.5103   10.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5722    9.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1242   10.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8271    8.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    7.0125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0052    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1473    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8618    7.8375    0.0000 O   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
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 21  1  6  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  6  0  0  0
 25 27  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  6  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  6  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 22 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 19 47  1  0  0  0  0
 40 47  1  0  0  0  0
 47 48  1  1  0  0  0
M  END

     RDKit          3D

124127  0  0  0  0  0  0  0  0999 V2000
   12.8297    4.3374   -1.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8004    3.3311   -1.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5075    3.6563    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5110    2.7026    1.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1970    2.7571    0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2014    1.7691    0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9126    1.8634    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8980    0.8978    0.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5830    0.9015   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6473    0.5383   -1.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2085   -0.7160   -1.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6875   -2.3884   -0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1762   -3.8039    0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983   -3.9798   -0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7631   -3.2155    0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206   -2.5039    1.2850 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4305   -3.2520   -0.0166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5975   -2.5457    0.6568 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1786   -1.6273   -0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4208   -1.7458   -0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2833   -2.8656   -0.3185 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6847   -2.6831   -0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2196   -1.3124   -0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2720   -0.2371   -1.1880 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9433    0.6183   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9898   -0.8294   -1.7564 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2318    0.4477   -2.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3262    1.3535   -2.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6197    0.6007   -2.3931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8470    1.4006   -2.3366 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0563    2.1828   -3.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1913    3.0511    0.8560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9970    2.2070    2.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0084   -3.2042    1.1215 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -9.2274    5.5066    1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4181    4.1321    2.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7634    4.8453    2.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6180   -1.3634    2.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3912   -1.7116    1.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6062   -2.5032    3.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8092   -4.4631    1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2524   -5.2909    0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7372   -5.9492    2.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1617   -4.3608    3.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5123   -5.7927    3.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8103   -4.0147    4.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2389   -2.7406    3.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1328   -4.0437    2.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3761   -4.9803    0.6509 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  2  0
 21 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 30 25  1  0
 25 26  1  1
 25 24  1  0
 24 23  1  0
 23 22  1  0
 22 40  1  0
 40 41  1  1
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 48  1  6
 47 19  1  0
 22 21  1  0
 47 40  1  0
 25 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  1
 20 81  1  0
 27 90  1  6
 28 91  1  0
 28 92  1  0
 29 93  1  0
 29 94  1  0
 30 95  1  6
 31 96  1  1
 32 97  1  0
 32 98  1  0
 32 99  1  0
 33100  1  0
 34101  1  0
 35102  1  1
 36103  1  0
 36104  1  0
 36105  1  0
 37106  1  0
 38107  1  0
 38108  1  0
 38109  1  0
 39110  1  0
 39111  1  0
 39112  1  0
 26 87  1  0
 26 88  1  0
 26 89  1  0
 24 85  1  0
 24 86  1  0
 23 83  1  0
 23 84  1  0
 22 82  1  6
 41113  1  0
 41114  1  0
 41115  1  0
 42116  1  0
 42117  1  0
 43118  1  0
 43119  1  0
 44120  1  1
 45121  1  0
 46122  1  0
 46123  1  0
 48124  1  0
M  END


  Mrv1652309042220302D          

 48 51  0  0  1  0            999 V2000
    6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    8.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2907    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.7197    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    8.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1878    7.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.8912    9.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7117    9.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0472    8.8020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.8542    8.6305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.1091    7.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4062    9.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2132    9.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7652    9.6852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.5103   10.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5722    9.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1242   10.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8271    8.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    7.0125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0052    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1473    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8618    7.8375    0.0000 O   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
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 21  1  6  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  6  0  0  0
 25 27  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  6  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  6  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 22 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 19 47  1  0  0  0  0
 40 47  1  0  0  0  0
 47 48  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0199796

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)O[C@H]1C=C2[C@@H]3CC[C@H]([C@H](C)\C=C\[C@H](C)C(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@]12O

> <INCHI_IDENTIFIER>
InChI=1S/C44H76O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-41(46)48-40-30-36-38-25-24-37(34(5)23-22-33(4)32(2)3)42(38,6)28-27-39(36)43(7)29-26-35(45)31-44(40,43)47/h22-23,30,32-35,37-40,45,47H,8-21,24-29,31H2,1-7H3/b23-22+/t33-,34+,35-,37+,38-,39-,40-,42+,43+,44-/m0/s1

> <INCHI_KEY>
ONJYKWSANGGHSP-DMYFEHIWSA-N

> <FORMULA>
C44H76O4

> <MOLECULAR_WEIGHT>
669.088

> <EXACT_MASS>
668.574360927

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
85.2530935639989

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,7R,8S,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5,7-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-yl hexadecanoate

> <JCHEM_LOGP>
11.807950454666674

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.268370848915279

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.27396323390914

> <JCHEM_PKA_STRONGEST_BASIC>
-2.728324463187037

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
202.56510000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,7R,8S,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5,7-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-yl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      12.003  16.170   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337  15.400   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.670  16.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.004  15.400   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.338  16.170   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.672  15.400   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.005  16.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.339  15.400   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.673  16.170   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.006  15.400   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.340  16.170   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.674  15.400   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.007  16.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.341  15.400   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      30.675  16.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      32.008  15.400   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      32.008  13.860   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      33.342  16.170   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      34.676  15.400   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      36.009  16.170   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      37.343  15.400   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      37.343  13.860   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      38.677  13.090   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      40.010  13.860   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      40.010  15.400   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      41.417  14.774   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      38.677  16.170   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      38.997  17.676   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      40.528  17.837   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      41.155  16.430   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      42.661  16.110   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      43.137  14.646   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      43.692  17.255   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      45.198  16.935   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      46.228  18.079   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      45.753  19.544   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      47.735  17.759   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      48.765  18.903   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      48.211  16.294   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      36.009  13.090   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      37.343  12.320   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      36.009  11.550   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      34.676  10.780   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      33.342  11.550   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      32.008  10.780   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      33.342  13.090   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      34.676  13.860   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      33.342  14.630   0.000  0.00  0.00           O+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   47                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23   40                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27   30                                             
CONECT   26   25                                                            
CONECT   27   25   21   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25   31                                                  
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   22   41   42   47                                             
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   19   40   48                                             
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₄H₇₆O₄

Average Mass

669.0880 Da

Monoisotopic Mass

668.57436 Da

IUPAC Name

(1S,2R,5S,7R,8S,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5,7-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-yl hexadecanoate

Traditional Name

(1S,2R,5S,7R,8S,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5,7-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-yl hexadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@H]1C=C2[C@@H]3CC[C@H]([C@H](C)\C=C\[C@H](C)C(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@]12O

InChI Identifier

InChI=1S/C44H76O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-41(46)48-40-30-36-38-25-24-37(34(5)23-22-33(4)32(2)3)42(38,6)28-27-39(36)43(7)29-26-35(45)31-44(40,43)47/h22-23,30,32-35,37-40,45,47H,8-21,24-29,31H2,1-7H3/b23-22+/t33-,34+,35-,37+,38-,39-,40-,42+,43+,44-/m0/s1

InChI Key

ONJYKWSANGGHSP-DMYFEHIWSA-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
Aspergillus awamori	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergosterols and derivatives

Alternative Parents

Substituents

Ergosterol-skeleton
Steroid ester
3-hydroxy-delta-7-steroid
3-hydroxysteroid
5-hydroxysteroid
Hydroxysteroid
3-beta-hydroxysteroid
Delta-7-steroid
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organooxygen compound
Alcohol
Organic oxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
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)	13.27	ChemAxon
pKa (Strongest Basic)	-2.7	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	85.25 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

20575927

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16744666

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3ar,5s,5ar,7s,9ar,9bs,11ar)-1-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-5a,7-dihydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-yl hexadecanoate (NP0199796)

MOL for NP0199796 ((1r,3ar,5s,5ar,7s,9ar,9bs,11ar)-1-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-5a,7-dihydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-yl hexadecanoate)

3D MOL for NP0199796 ((1r,3ar,5s,5ar,7s,9ar,9bs,11ar)-1-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-5a,7-dihydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-yl hexadecanoate)

3D SDF for NP0199796 ((1r,3ar,5s,5ar,7s,9ar,9bs,11ar)-1-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-5a,7-dihydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-yl hexadecanoate)

3D-SDF for NP0199796 ((1r,3ar,5s,5ar,7s,9ar,9bs,11ar)-1-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-5a,7-dihydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-yl hexadecanoate)

PDB for NP0199796 ((1r,3ar,5s,5ar,7s,9ar,9bs,11ar)-1-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-5a,7-dihydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-yl hexadecanoate)

3D PDB for NP0199796 ((1r,3ar,5s,5ar,7s,9ar,9bs,11ar)-1-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-5a,7-dihydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-yl hexadecanoate)

SMILES for NP0199796 ((1r,3ar,5s,5ar,7s,9ar,9bs,11ar)-1-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-5a,7-dihydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-yl hexadecanoate)

INCHI for NP0199796 ((1r,3ar,5s,5ar,7s,9ar,9bs,11ar)-1-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-5a,7-dihydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-yl hexadecanoate)

Structure for NP0199796 ((1r,3ar,5s,5ar,7s,9ar,9bs,11ar)-1-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-5a,7-dihydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-yl hexadecanoate)

3D Structure for NP0199796 ((1r,3ar,5s,5ar,7s,9ar,9bs,11ar)-1-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-5a,7-dihydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-yl hexadecanoate)