NP-MRD: Showing NP-Card for 11-[({1-acetyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-hexadecahydrocyclopenta[a]chrysen-3a-yl}(hydroxy)methylidene)amino]undecanoic acid (NP0205337)

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Record Information

Version

2.0

Created at

2022-09-05 01:13:37 UTC

Updated at

2022-09-05 01:13:37 UTC

NP-MRD ID

NP0205337

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11-[({1-acetyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-hexadecahydrocyclopenta[a]chrysen-3a-yl}(hydroxy)methylidene)amino]undecanoic acid

Description

11-[({8-Acetyl-17-hydroxy-1,2,14,18,18-pentamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosan-5-yl}(hydroxy)methylidene)amino]undecanoic acid belongs to the class of organic compounds known as 18-hydroxysteroids. These are steroids carrying a hydroxyl group at the 18-position of the steroid backbone. Based on a literature review very few articles have been published on 11-[({8-acetyl-17-hydroxy-1,2,14,18,18-pentamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosan-5-yl}(hydroxy)methylidene)amino]undecanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052203132D          

 46 50  0  0  0  0            999 V2000
   -1.1837   -8.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633   -8.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0277   -9.0185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1217   -7.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9467   -7.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016   -6.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5342   -6.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486   -5.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486   -5.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -6.3278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6776   -5.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3921   -6.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1065   -5.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210   -6.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5355   -5.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2499   -6.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9644   -5.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6789   -6.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3934   -5.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1078   -6.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8223   -5.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5368   -6.3278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8223   -5.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4479   -5.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3057   -5.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9732   -5.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0594   -4.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8869   -6.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5544   -6.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3081   -6.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3943   -5.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1480   -5.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0617   -6.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8154   -5.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5691   -5.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6553   -4.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4090   -4.4638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879   -4.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5813   -3.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5265   -3.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2342   -4.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5668   -4.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8131   -4.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7269   -5.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4719   -4.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1333   -6.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
  8 10  2  0  0  0  0
 10 11  1  4  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
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  7 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
 26 28  1  0  0  0  0
 28 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
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 32 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 31 44  1  0  0  0  0
 26 44  1  0  0  0  0
 44 45  1  0  0  0  0
 28 46  1  0  0  0  0
  4 46  1  0  0  0  0
  7 46  1  0  0  0  0
M  END

     RDKit          3D

113117  0  0  0  0  0  0  0  0999 V2000
   -0.6606   -3.6760   -3.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0877   -4.2327   -1.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9490   -5.1163   -1.9599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5776   -3.8260   -0.5828 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9214   -4.0928   -0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667   -2.7423   -0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5977   -1.7311   -0.3145 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0993   -1.2684    1.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069   -1.9735    2.1494 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8691   -0.2625    1.1585 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3548    0.1963    2.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4001   -0.7949    2.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5331   -0.8503    1.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5489   -1.8369    2.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7393   -2.0008    1.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4780   -0.6775    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6758   -0.8518    0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4267    0.4248    0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5534    1.4814   -0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2438    2.8036   -0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3854    2.7234   -1.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6577    1.6459   -2.0183 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1748    3.8494   -1.6931 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526   -0.5261   -1.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5018    0.3838   -0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8723   -0.2133   -0.8124 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1101    0.2565   -2.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9012   -1.7068   -0.8106 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1270   -2.2995   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3290   -1.4685   -0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1189   -0.1916    0.4066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3570    0.6305    0.3613 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3673   -0.0396    1.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0120    0.4127   -0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2976    1.2421   -1.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8156    2.6463   -1.1107 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7993    3.5791   -1.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2587    2.9939    0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7203    4.4237    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4260    3.1619    1.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2146    2.0525    0.7649 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8114    2.6057    0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9981    1.8931   -0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8289    0.4552    0.1452 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0701    0.6324    1.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425   -2.3912   -0.1980 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0712   -2.7659   -3.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5760   -3.4113   -3.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1775   -4.4787   -3.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9548   -4.5251    0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2277   -4.7387   -1.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2874   -4.5767    0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9229   -2.5881   -1.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5203   -2.7679   -0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5342   -1.5602    3.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8499    1.1820    2.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5478    0.2918    3.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7982   -0.4101    3.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9629   -1.7952    3.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9761    0.1440    1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1175   -1.2099    0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9432   -1.4654    3.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4487   -2.6813    2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7730    0.0121    0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8014   -0.3436    2.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3787   -1.6327    0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3054   -1.1732   -0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6972    0.7611    1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1422    1.1039   -1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7101    1.6649    0.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5741    3.2377    0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5286    3.5444   -0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6978    4.7246   -1.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5098    0.0516   -1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3711   -0.6666   -2.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6498    1.2519   -2.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6423   -0.4963   -2.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9352   -2.4236    0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3225   -3.3214   -0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0258    2.7376   -1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3382    4.8442    0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2514    2.4472    1.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0891    3.1696    2.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8634    4.1632    1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4024    2.0718    1.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2719    2.6106    1.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7912    3.6809    0.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9813    2.3880   -0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4643    1.9577   -1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8928    0.7188    2.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5304    1.5708    1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507   -0.2784    1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9550   -2.4171    0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  1
 28 46  1  0
  7  8  1  1
  8  9  1  0
  8 10  2  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  0
 20 21  1  0
 21 23  1  0
 21 22  2  0
 46  4  1  0
 46  7  1  0
 44 26  1  0
 44 31  1  0
 41 32  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  1
  5 51  1  0
  5 52  1  0
  6 53  1  0
  6 54  1  0
 24 77  1  0
 24 78  1  0
 25 79  1  0
 25 80  1  0
 27 81  1  0
 27 82  1  0
 27 83  1  0
 28 84  1  6
 29 85  1  0
 29 86  1  0
 30 87  1  0
 30 88  1  0
 31 89  1  1
 33 90  1  0
 33 91  1  0
 33 92  1  0
 34 93  1  0
 34 94  1  0
 35 95  1  0
 35 96  1  0
 36 97  1  6
 37 98  1  0
 39 99  1  0
 39100  1  0
 39101  1  0
 40102  1  0
 40103  1  0
 40104  1  0
 41105  1  1
 42106  1  0
 42107  1  0
 43108  1  0
 43109  1  0
 45110  1  0
 45111  1  0
 45112  1  0
 46113  1  1
  9 55  1  0
 11 56  1  0
 11 57  1  0
 12 58  1  0
 12 59  1  0
 13 60  1  0
 13 61  1  0
 14 62  1  0
 14 63  1  0
 15 64  1  0
 15 65  1  0
 16 66  1  0
 16 67  1  0
 17 68  1  0
 17 69  1  0
 18 70  1  0
 18 71  1  0
 19 72  1  0
 19 73  1  0
 20 74  1  0
 20 75  1  0
 23 76  1  0
M  END


  Mrv1652309052203132D          

 46 50  0  0  0  0            999 V2000
   -1.1837   -8.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633   -8.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0277   -9.0185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1217   -7.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9467   -7.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016   -6.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5342   -6.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486   -5.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486   -5.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -6.3278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6776   -5.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3921   -6.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1065   -5.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210   -6.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5355   -5.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2499   -6.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9644   -5.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6789   -6.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3934   -5.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1078   -6.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8223   -5.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5368   -6.3278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8223   -5.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4479   -5.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3057   -5.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9732   -5.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0594   -4.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8869   -6.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5544   -6.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3081   -6.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3943   -5.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1480   -5.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0617   -6.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8154   -5.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5691   -5.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6553   -4.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4090   -4.4638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879   -4.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5813   -3.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5265   -3.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2342   -4.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5668   -4.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8131   -4.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7269   -5.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4719   -4.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1333   -6.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
  8 10  2  0  0  0  0
 10 11  1  4  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
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  7 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
 26 28  1  0  0  0  0
 28 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
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 32 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 31 44  1  0  0  0  0
 26 44  1  0  0  0  0
 44 45  1  0  0  0  0
 28 46  1  0  0  0  0
  4 46  1  0  0  0  0
  7 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0205337

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)C1CCC2(CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C12)C(O)=NCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H67NO5/c1-27(42)28-18-23-40(35(46)41-26-14-12-10-8-7-9-11-13-15-33(44)45)25-24-38(5)29(34(28)40)16-17-31-37(4)21-20-32(43)36(2,3)30(37)19-22-39(31,38)6/h28-32,34,43H,7-26H2,1-6H3,(H,41,46)(H,44,45)

> <INCHI_KEY>
GAVBICAHSHTFPO-UHFFFAOYSA-N

> <FORMULA>
C40H67NO5

> <MOLECULAR_WEIGHT>
641.978

> <EXACT_MASS>
641.501924261

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
77.80976939422756

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-[({8-acetyl-17-hydroxy-1,2,14,18,18-pentamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-5-yl}(hydroxy)methylidene)amino]undecanoic acid

> <JCHEM_LOGP>
7.555106384391787

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.017663448234161

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.148291211261204

> <JCHEM_PKA_STRONGEST_BASIC>
6.659708507110248

> <JCHEM_POLAR_SURFACE_AREA>
107.19

> <JCHEM_REFRACTIVITY>
183.92740000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
11-[({8-acetyl-17-hydroxy-1,2,14,18,18-pentamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-5-yl}(hydroxy)methylidene)amino]undecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.210 -15.267   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.678 -15.428   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.052 -16.835   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.227 -14.182   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.767 -14.182   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.243 -12.717   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.997 -11.812   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.331 -11.042   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.331  -9.502   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       3.664 -11.812   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       4.998 -11.042   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.332 -11.812   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.666 -11.042   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.999 -11.812   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.333 -11.042   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.667 -11.812   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.000 -11.042   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.334 -11.812   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.668 -11.042   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.001 -11.812   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.335 -11.042   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      19.669 -11.812   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      18.335  -9.502   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.836 -10.280   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.571  -9.654   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.817 -10.559   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.978  -9.028   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.656 -12.091   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.902 -12.996   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.308 -12.370   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.469 -10.838   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.876 -10.212   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.715 -11.743   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.122 -11.117   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.529 -10.490   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.690  -8.959   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -10.097  -8.333   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -7.444  -8.054   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.552  -6.984   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.583  -6.777   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.037  -8.680   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.791  -7.775   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.384  -8.401   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.223  -9.933   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.748  -8.468   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.249 -12.717   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   46                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   24   46                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   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                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    7   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   44                                             
CONECT   27   26                                                            
CONECT   28   26   29   46                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   44                                                  
CONECT   32   31   33   34   41                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38   32   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   31   26   45                                             
CONECT   45   44                                                            
CONECT   46   28    4    7                                                  
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

View in JSmol

Synonyms

Value	Source
11-[({8-acetyl-17-hydroxy-1,2,14,18,18-pentamethylpentacyclo[11.8.0.0,.0,.0,]henicosan-5-yl}(hydroxy)methylidene)amino]undecanoate	Generator

Chemical Formula

C₄₀H₆₇NO₅

Average Mass

641.9780 Da

Monoisotopic Mass

641.50192 Da

IUPAC Name

11-[({8-acetyl-17-hydroxy-1,2,14,18,18-pentamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-5-yl}(hydroxy)methylidene)amino]undecanoic acid

Traditional Name

11-[({8-acetyl-17-hydroxy-1,2,14,18,18-pentamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-5-yl}(hydroxy)methylidene)amino]undecanoic acid

CAS Registry Number

Not Available

SMILES

CC(=O)C1CCC2(CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C12)C(O)=NCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C40H67NO5/c1-27(42)28-18-23-40(35(46)41-26-14-12-10-8-7-9-11-13-15-33(44)45)25-24-38(5)29(34(28)40)16-17-31-37(4)21-20-32(43)36(2,3)30(37)19-22-39(31,38)6/h28-32,34,43H,7-26H2,1-6H3,(H,41,46)(H,44,45)

InChI Key

GAVBICAHSHTFPO-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 18-hydroxysteroids. These are steroids carrying a hydroxyl group at the 18-position of the steroid backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

18-hydroxysteroids

Alternative Parents

Substituents

18-hydroxysteroid
Monoterpenoid
11-noriridane monoterpenoid
Medium-chain fatty acid
Hydroxy fatty acid
Amino fatty acid
Fatty acyl
Fatty acid
Cyclic alcohol
Secondary alcohol
Ketone
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	7.56	ChemAxon
pKa (Strongest Acidic)	4.15	ChemAxon
pKa (Strongest Basic)	6.66	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	107.19 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	183.93 m³·mol⁻¹	ChemAxon
Polarizability	77.81 Å³	ChemAxon
Number of Rings	5	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

14202378

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

19372139

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 11-[({1-acetyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-hexadecahydrocyclopenta[a]chrysen-3a-yl}(hydroxy)methylidene)amino]undecanoic acid (NP0205337)

MOL for NP0205337 (11-[({1-acetyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-hexadecahydrocyclopenta[a]chrysen-3a-yl}(hydroxy)methylidene)amino]undecanoic acid)

3D MOL for NP0205337 (11-[({1-acetyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-hexadecahydrocyclopenta[a]chrysen-3a-yl}(hydroxy)methylidene)amino]undecanoic acid)

3D SDF for NP0205337 (11-[({1-acetyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-hexadecahydrocyclopenta[a]chrysen-3a-yl}(hydroxy)methylidene)amino]undecanoic acid)

3D-SDF for NP0205337 (11-[({1-acetyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-hexadecahydrocyclopenta[a]chrysen-3a-yl}(hydroxy)methylidene)amino]undecanoic acid)

PDB for NP0205337 (11-[({1-acetyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-hexadecahydrocyclopenta[a]chrysen-3a-yl}(hydroxy)methylidene)amino]undecanoic acid)

3D PDB for NP0205337 (11-[({1-acetyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-hexadecahydrocyclopenta[a]chrysen-3a-yl}(hydroxy)methylidene)amino]undecanoic acid)

SMILES for NP0205337 (11-[({1-acetyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-hexadecahydrocyclopenta[a]chrysen-3a-yl}(hydroxy)methylidene)amino]undecanoic acid)

INCHI for NP0205337 (11-[({1-acetyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-hexadecahydrocyclopenta[a]chrysen-3a-yl}(hydroxy)methylidene)amino]undecanoic acid)

Structure for NP0205337 (11-[({1-acetyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-hexadecahydrocyclopenta[a]chrysen-3a-yl}(hydroxy)methylidene)amino]undecanoic acid)

3D Structure for NP0205337 (11-[({1-acetyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-hexadecahydrocyclopenta[a]chrysen-3a-yl}(hydroxy)methylidene)amino]undecanoic acid)