NP-MRD: Showing NP-Card for (24E)-3β-acetoxy-7α-hydroxylanosta-8,24-dien-26-oic acid (NP0015066)

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Record Information

Version

2.0

Created at

2021-01-06 00:11:17 UTC

Updated at

2021-07-15 17:18:57 UTC

NP-MRD ID

NP0015066

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(24E)-3β-acetoxy-7α-hydroxylanosta-8,24-dien-26-oic acid

Provided By

NPAtlas

Description

(24E)-3β-acetoxy-7α-hydroxylanosta-8,24-dien-26-oic acid is found in Ganoderma sp. BCC 16642. Based on a literature review very few articles have been published on (2E,6R)-6-[(2S,5S,7R,9R,11R,14R,15R)-5-(acetyloxy)-9-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107093D          

 87 90  0  0  0  0            999 V2000
    8.2515    1.5184    1.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5489    0.4012    1.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2287   -0.5428    0.5377 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1874    0.3021    0.9650 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5005   -0.7790    0.3096 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7326   -1.6108    1.2754 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2639   -1.6516    1.1049 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6694   -0.4071    0.5340 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7385    0.7014    1.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164   -0.6306    0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6271    0.2157   -0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3637    1.0978   -1.5616 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4037    0.4758   -2.8368 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8256    1.2697   -1.2117 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3108   -0.0962   -0.7782 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7660   -0.3148   -0.8966 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4236    1.0030   -1.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0925   -1.3022   -2.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8269    0.3080   -0.5912 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3680   -0.2394   -1.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4118    1.6596   -0.4047 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8451    1.3251   -0.0689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8908   -0.1536    0.3522 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7788   -0.3074    1.5617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8595   -1.7563    1.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1807    0.1710    1.3054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8274   -0.6110    0.1742 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1976   -0.0578    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5684    0.4818   -1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5507    0.4986   -2.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9068    1.0393   -1.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7554    1.0221   -0.4131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2393    1.5854   -2.5442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281   -0.3829    0.6230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1217    0.4178    1.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9562   -1.7743    0.6741 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5409   -1.7719    0.8886 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4767    1.2618    2.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2146    1.6916    1.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6953    2.4715    1.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3570   -1.4317   -0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0011   -1.2441    2.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0844   -2.6855    1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8119   -1.7962    2.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9460   -2.5727    0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7065    1.1549    1.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3589    0.3404    2.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0512    1.5567    1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8334    2.0618   -1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887    0.7611   -3.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3831    1.5410   -2.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016    2.0560   -0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8186   -0.7934   -1.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5221    0.8805   -1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3267    1.0464   -2.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010    1.8676   -0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1556   -1.5616   -2.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7243   -0.8980   -2.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4546   -2.2051   -1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310   -1.2896   -2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4597    0.0074   -2.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8941    0.3935   -2.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9184    2.2763    0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347    2.2696   -1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2218    1.9886    0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4353    1.4725   -1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3171   -0.8052   -0.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3819    0.2328    2.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2557   -2.0082    2.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6729   -2.4662    1.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9168   -2.0176    2.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7659   -0.0716    2.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2650    1.2475    1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2941   -0.5193   -0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8546   -1.6956    0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8745   -0.1047    0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0080    1.0084   -3.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2841   -0.5272   -2.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6631    1.1066   -1.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0053    2.2248   -2.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0955    0.7556    1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7549    1.3267    1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4182   -0.2414    2.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3708   -2.3474    1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1989   -2.2725   -0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7832   -1.8352    1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9174   -2.7158    0.4061 H   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  1  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 23 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 16  5  1  0  0  0  0
 34 19  1  0  0  0  0
 15  8  1  0  0  0  0
 37 10  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  5 41  1  6  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  9 46  1  0  0  0  0
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  9 48  1  0  0  0  0
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 13 50  1  0  0  0  0
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 37 87  1  0  0  0  0
M  END

     RDKit          3D

 87 90  0  0  0  0  0  0  0  0999 V2000
    8.2515    1.5184    1.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5489    0.4012    1.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2287   -0.5428    0.5377 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1874    0.3021    0.9650 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5005   -0.7790    0.3096 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7326   -1.6108    1.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2639   -1.6516    1.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6694   -0.4071    0.5340 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7385    0.7014    1.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164   -0.6306    0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6271    0.2157   -0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3637    1.0978   -1.5616 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4037    0.4758   -2.8368 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8256    1.2697   -1.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3108   -0.0962   -0.7782 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7660   -0.3148   -0.8966 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4236    1.0030   -1.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0925   -1.3022   -2.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8269    0.3080   -0.5912 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3680   -0.2394   -1.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4118    1.6596   -0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451    1.3251   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8908   -0.1536    0.3522 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7788   -0.3074    1.5617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8595   -1.7563    1.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1807    0.1710    1.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8274   -0.6110    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1976   -0.0578    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5684    0.4818   -1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5507    0.4986   -2.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9068    1.0393   -1.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7554    1.0221   -0.4131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2393    1.5854   -2.5442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281   -0.3829    0.6230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1217    0.4178    1.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9562   -1.7743    0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5409   -1.7719    0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4767    1.2618    2.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2146    1.6916    1.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6953    2.4715    1.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3570   -1.4317   -0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0011   -1.2441    2.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0844   -2.6855    1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8119   -1.7962    2.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9460   -2.5727    0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7065    1.1549    1.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3589    0.3404    2.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0512    1.5567    1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8334    2.0618   -1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887    0.7611   -3.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3831    1.5410   -2.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016    2.0560   -0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8186   -0.7934   -1.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5221    0.8805   -1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3267    1.0464   -2.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010    1.8676   -0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1556   -1.5616   -2.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7243   -0.8980   -2.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4546   -2.2051   -1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310   -1.2896   -2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4597    0.0074   -2.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8941    0.3935   -2.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9184    2.2763    0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347    2.2696   -1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2218    1.9886    0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4353    1.4725   -1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3171   -0.8052   -0.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3819    0.2328    2.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2557   -2.0082    2.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6729   -2.4662    1.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9168   -2.0176    2.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7659   -0.0716    2.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2650    1.2475    1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2941   -0.5193   -0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8546   -1.6956    0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8745   -0.1047    0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0080    1.0084   -3.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2841   -0.5272   -2.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6631    1.1066   -1.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0053    2.2248   -2.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0955    0.7556    1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7549    1.3267    1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4182   -0.2414    2.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3708   -2.3474    1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1989   -2.2725   -0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7832   -1.8352    1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9174   -2.7158    0.4061 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  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 11 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 31 33  1  0
 23 34  1  0
 34 35  1  1
 34 36  1  0
 36 37  1  0
 16  5  1  0
 34 19  1  0
 15  8  1  0
 37 10  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  6
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 12 49  1  6
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  6
 17 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 20 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  6
 24 68  1  1
 25 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  0
 30 77  1  0
 30 78  1  0
 30 79  1  0
 33 80  1  0
 35 81  1  0
 35 82  1  0
 35 83  1  0
 36 84  1  0
 36 85  1  0
 37 86  1  0
 37 87  1  0
M  END


  Mrv1652307042107093D          

 87 90  0  0  0  0            999 V2000
    8.2515    1.5184    1.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5489    0.4012    1.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2287   -0.5428    0.5377 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1874    0.3021    0.9650 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5005   -0.7790    0.3096 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7326   -1.6108    1.2754 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2639   -1.6516    1.1049 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6694   -0.4071    0.5340 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7385    0.7014    1.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164   -0.6306    0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6271    0.2157   -0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3637    1.0978   -1.5616 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4037    0.4758   -2.8368 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8256    1.2697   -1.2117 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3108   -0.0962   -0.7782 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7660   -0.3148   -0.8966 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4236    1.0030   -1.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0925   -1.3022   -2.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8269    0.3080   -0.5912 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3680   -0.2394   -1.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4118    1.6596   -0.4047 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8451    1.3251   -0.0689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8908   -0.1536    0.3522 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7788   -0.3074    1.5617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8595   -1.7563    1.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1807    0.1710    1.3054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8274   -0.6110    0.1742 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1976   -0.0578    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5684    0.4818   -1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5507    0.4986   -2.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9068    1.0393   -1.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7554    1.0221   -0.4131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2393    1.5854   -2.5442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281   -0.3829    0.6230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1217    0.4178    1.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9562   -1.7743    0.6741 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5409   -1.7719    0.8886 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4767    1.2618    2.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2146    1.6916    1.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6953    2.4715    1.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3570   -1.4317   -0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0011   -1.2441    2.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0844   -2.6855    1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8119   -1.7962    2.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9460   -2.5727    0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7065    1.1549    1.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3589    0.3404    2.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0512    1.5567    1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8334    2.0618   -1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887    0.7611   -3.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3831    1.5410   -2.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016    2.0560   -0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8186   -0.7934   -1.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5221    0.8805   -1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3267    1.0464   -2.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010    1.8676   -0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1556   -1.5616   -2.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7243   -0.8980   -2.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4546   -2.2051   -1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310   -1.2896   -2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4597    0.0074   -2.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8941    0.3935   -2.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9184    2.2763    0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347    2.2696   -1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2218    1.9886    0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4353    1.4725   -1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3171   -0.8052   -0.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3819    0.2328    2.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2557   -2.0082    2.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6729   -2.4662    1.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9168   -2.0176    2.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7659   -0.0716    2.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2650    1.2475    1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2941   -0.5193   -0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8546   -1.6956    0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8745   -0.1047    0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0080    1.0084   -3.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2841   -0.5272   -2.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6631    1.1066   -1.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0053    2.2248   -2.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0955    0.7556    1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7549    1.3267    1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4182   -0.2414    2.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3708   -2.3474    1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1989   -2.2725   -0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7832   -1.8352    1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9174   -2.7158    0.4061 H   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  1  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 23 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 16  5  1  0  0  0  0
 34 19  1  0  0  0  0
 15  8  1  0  0  0  0
 37 10  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  5 41  1  6  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 12 49  1  6  0  0  0
 13 50  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 15 53  1  6  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 23 67  1  6  0  0  0
 24 68  1  1  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
 28 76  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 33 80  1  0  0  0  0
 35 81  1  0  0  0  0
 35 82  1  0  0  0  0
 35 83  1  0  0  0  0
 36 84  1  0  0  0  0
 36 85  1  0  0  0  0
 37 86  1  0  0  0  0
 37 87  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0015066

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(=C(/[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])[C@@]3([H])O[H])C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H50O5/c1-19(10-9-11-20(2)28(35)36)22-12-17-32(8)27-23(13-16-31(22,32)7)30(6)15-14-26(37-21(3)33)29(4,5)25(30)18-24(27)34/h11,19,22,24-26,34H,9-10,12-18H2,1-8H3,(H,35,36)/b20-11+/t19-,22-,24-,25+,26+,30-,31-,32+/m1/s1

> <INCHI_KEY>
BYWFQQNFDABJID-WVRIUMHUSA-N

> <FORMULA>
C32H50O5

> <MOLECULAR_WEIGHT>
514.747

> <EXACT_MASS>
514.36582471

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
61.62959331994549

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,6R)-6-[(2S,5S,7R,9R,11R,14R,15R)-5-(acetyloxy)-9-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid

> <ALOGPS_LOGP>
6.64

> <JCHEM_LOGP>
6.108679463333333

> <ALOGPS_LOGS>
-5.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.681991840263972

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8122935784808885

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7508977138554448

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
146.9289

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.98e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,6R)-6-[(2S,5S,7R,9R,11R,14R,15R)-5-(acetyloxy)-9-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 87 90  0  0  0  0  0  0  0  0999 V2000
    8.2515    1.5184    1.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5489    0.4012    1.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2287   -0.5428    0.5377 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1874    0.3021    0.9650 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5005   -0.7790    0.3096 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7326   -1.6108    1.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2639   -1.6516    1.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6694   -0.4071    0.5340 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7385    0.7014    1.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164   -0.6306    0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6271    0.2157   -0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3637    1.0978   -1.5616 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4037    0.4758   -2.8368 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8256    1.2697   -1.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3108   -0.0962   -0.7782 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7660   -0.3148   -0.8966 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4236    1.0030   -1.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0925   -1.3022   -2.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8269    0.3080   -0.5912 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3680   -0.2394   -1.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4118    1.6596   -0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451    1.3251   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8908   -0.1536    0.3522 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7788   -0.3074    1.5617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8595   -1.7563    1.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1807    0.1710    1.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8274   -0.6110    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1976   -0.0578    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5684    0.4818   -1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5507    0.4986   -2.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9068    1.0393   -1.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7554    1.0221   -0.4131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2393    1.5854   -2.5442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281   -0.3829    0.6230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1217    0.4178    1.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9562   -1.7743    0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5409   -1.7719    0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4767    1.2618    2.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2146    1.6916    1.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6953    2.4715    1.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3570   -1.4317   -0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0011   -1.2441    2.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0844   -2.6855    1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8119   -1.7962    2.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9460   -2.5727    0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7065    1.1549    1.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3589    0.3404    2.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0512    1.5567    1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8334    2.0618   -1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887    0.7611   -3.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3831    1.5410   -2.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016    2.0560   -0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8186   -0.7934   -1.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5221    0.8805   -1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3267    1.0464   -2.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010    1.8676   -0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1556   -1.5616   -2.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7243   -0.8980   -2.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4546   -2.2051   -1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310   -1.2896   -2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4597    0.0074   -2.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8941    0.3935   -2.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9184    2.2763    0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347    2.2696   -1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2218    1.9886    0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4353    1.4725   -1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3171   -0.8052   -0.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3819    0.2328    2.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2557   -2.0082    2.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6729   -2.4662    1.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9168   -2.0176    2.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7659   -0.0716    2.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2650    1.2475    1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2941   -0.5193   -0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8546   -1.6956    0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8745   -0.1047    0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0080    1.0084   -3.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2841   -0.5272   -2.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6631    1.1066   -1.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0053    2.2248   -2.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0955    0.7556    1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7549    1.3267    1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4182   -0.2414    2.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3708   -2.3474    1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1989   -2.2725   -0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7832   -1.8352    1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9174   -2.7158    0.4061 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  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 11 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 31 33  1  0
 23 34  1  0
 34 35  1  1
 34 36  1  0
 36 37  1  0
 16  5  1  0
 34 19  1  0
 15  8  1  0
 37 10  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  6
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 12 49  1  6
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 15 53  1  6
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 21 64  1  0
 22 65  1  0
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 36 85  1  0
 37 86  1  0
 37 87  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       8.252   1.518   1.744  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.549   0.401   1.068  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.229  -0.543   0.538  0.00  0.00           O+0
HETATM    4  O   UNK     0       6.187   0.302   0.965  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.500  -0.779   0.310  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.733  -1.611   1.275  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.264  -1.652   1.105  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.669  -0.407   0.534  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.739   0.701   1.541  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.216  -0.631   0.239  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.627   0.216  -0.593  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.364   1.098  -1.562  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.404   0.476  -2.837  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.826   1.270  -1.212  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.311  -0.096  -0.778  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.766  -0.315  -0.897  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.424   1.003  -1.341  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.093  -1.302  -2.034  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.827   0.308  -0.591  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.368  -0.239  -1.888  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.412   1.660  -0.405  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.845   1.325  -0.069  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.891  -0.154   0.352  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.779  -0.307   1.562  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.860  -1.756   1.966  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.181   0.171   1.305  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.827  -0.611   0.174  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.198  -0.058   0.016  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.568   0.482  -1.133  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.551   0.499  -2.229  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.907   1.039  -1.336  0.00  0.00           C+0
HETATM   32  O   UNK     0      -9.755   1.022  -0.413  0.00  0.00           O+0
HETATM   33  O   UNK     0      -9.239   1.585  -2.544  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.428  -0.383   0.623  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.122   0.418   1.866  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.956  -1.774   0.674  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.541  -1.772   0.889  0.00  0.00           C+0
HETATM   38  H   UNK     0       8.477   1.262   2.790  0.00  0.00           H+0
HETATM   39  H   UNK     0       9.215   1.692   1.181  0.00  0.00           H+0
HETATM   40  H   UNK     0       7.695   2.471   1.650  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.357  -1.432  -0.045  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.001  -1.244   2.311  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.084  -2.686   1.299  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.812  -1.796   2.130  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.946  -2.573   0.533  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.707   1.155   1.710  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.359   0.340   2.520  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.051   1.557   1.264  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.833   2.062  -1.628  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.189   0.761  -3.346  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.383   1.541  -2.130  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.002   2.056  -0.473  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.819  -0.793  -1.529  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.522   0.881  -1.149  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.327   1.046  -2.444  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.001   1.868  -0.827  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.156  -1.562  -2.011  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.724  -0.898  -2.979  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.455  -2.205  -1.802  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.131  -1.290  -2.071  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.460   0.007  -2.044  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.894   0.394  -2.697  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.918   2.276   0.380  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.335   2.270  -1.334  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.222   1.989   0.715  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.435   1.472  -1.020  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.317  -0.805  -0.423  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.382   0.233   2.448  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.256  -2.008   2.858  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.673  -2.466   1.138  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.917  -2.018   2.292  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.766  -0.072   2.240  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.265   1.248   1.170  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.294  -0.519  -0.772  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.855  -1.696   0.427  0.00  0.00           H+0
HETATM   76  H   UNK     0      -7.875  -0.105   0.846  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.008   1.008  -3.103  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.284  -0.527  -2.556  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.663   1.107  -1.953  0.00  0.00           H+0
HETATM   80  H   UNK     0     -10.005   2.225  -2.635  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.096   0.756   1.961  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.755   1.327   1.961  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.418  -0.241   2.728  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.371  -2.347   1.520  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.199  -2.272  -0.286  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.783  -1.835   1.962  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.917  -2.716   0.406  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   16   41                                             
CONECT    6    5    7   42   43                                             
CONECT    7    6    8   44   45                                             
CONECT    8    7    9   10   15                                             
CONECT    9    8   46   47   48                                             
CONECT   10    8   11   37                                                  
CONECT   11   10   12   19                                                  
CONECT   12   11   13   14   49                                             
CONECT   13   12   50                                                       
CONECT   14   12   15   51   52                                             
CONECT   15   14   16    8   53                                             
CONECT   16   15   17   18    5                                             
CONECT   17   16   54   55   56                                             
CONECT   18   16   57   58   59                                             
CONECT   19   11   20   21   34                                             
CONECT   20   19   60   61   62                                             
CONECT   21   19   22   63   64                                             
CONECT   22   21   23   65   66                                             
CONECT   23   22   24   34   67                                             
CONECT   24   23   25   26   68                                             
CONECT   25   24   69   70   71                                             
CONECT   26   24   27   72   73                                             
CONECT   27   26   28   74   75                                             
CONECT   28   27   29   76                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   77   78   79                                             
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   80                                                       
CONECT   34   23   35   36   19                                             
CONECT   35   34   81   82   83                                             
CONECT   36   34   37   84   85                                             
CONECT   37   36   10   86   87                                             
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    7                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   14                                                            
CONECT   53   15                                                            
CONECT   54   17                                                            
CONECT   55   17                                                            
CONECT   56   17                                                            
CONECT   57   18                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   20                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   21                                                            
CONECT   64   21                                                            
CONECT   65   22                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   25                                                            
CONECT   71   25                                                            
CONECT   72   26                                                            
CONECT   73   26                                                            
CONECT   74   27                                                            
CONECT   75   27                                                            
CONECT   76   28                                                            
CONECT   77   30                                                            
CONECT   78   30                                                            
CONECT   79   30                                                            
CONECT   80   33                                                            
CONECT   81   35                                                            
CONECT   82   35                                                            
CONECT   83   35                                                            
CONECT   84   36                                                            
CONECT   85   36                                                            
CONECT   86   37                                                            
CONECT   87   37                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  180    0
END

RDKit          3D

87 90  0  0  0  0  0  0  0  0999 V2000
    8.2515    1.5184    1.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5489    0.4012    1.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2287   -0.5428    0.5377 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1874    0.3021    0.9650 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5005   -0.7790    0.3096 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7326   -1.6108    1.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2639   -1.6516    1.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6694   -0.4071    0.5340 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7385    0.7014    1.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164   -0.6306    0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6271    0.2157   -0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3637    1.0978   -1.5616 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4037    0.4758   -2.8368 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8256    1.2697   -1.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3108   -0.0962   -0.7782 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7660   -0.3148   -0.8966 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4236    1.0030   -1.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0925   -1.3022   -2.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8269    0.3080   -0.5912 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3680   -0.2394   -1.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4118    1.6596   -0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451    1.3251   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8908   -0.1536    0.3522 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7788   -0.3074    1.5617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8595   -1.7563    1.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1807    0.1710    1.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8274   -0.6110    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1976   -0.0578    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5684    0.4818   -1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5507    0.4986   -2.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9068    1.0393   -1.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7554    1.0221   -0.4131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2393    1.5854   -2.5442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281   -0.3829    0.6230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1217    0.4178    1.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9562   -1.7743    0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5409   -1.7719    0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4767    1.2618    2.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2146    1.6916    1.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6953    2.4715    1.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3570   -1.4317   -0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0011   -1.2441    2.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0844   -2.6855    1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8119   -1.7962    2.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9460   -2.5727    0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7065    1.1549    1.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3589    0.3404    2.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0512    1.5567    1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8334    2.0618   -1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887    0.7611   -3.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3831    1.5410   -2.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016    2.0560   -0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8186   -0.7934   -1.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5221    0.8805   -1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3267    1.0464   -2.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010    1.8676   -0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1556   -1.5616   -2.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7243   -0.8980   -2.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4546   -2.2051   -1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310   -1.2896   -2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4597    0.0074   -2.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8941    0.3935   -2.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9184    2.2763    0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347    2.2696   -1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2218    1.9886    0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4353    1.4725   -1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3171   -0.8052   -0.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3819    0.2328    2.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2557   -2.0082    2.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6729   -2.4662    1.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9168   -2.0176    2.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7659   -0.0716    2.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2650    1.2475    1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2941   -0.5193   -0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8546   -1.6956    0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8745   -0.1047    0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0080    1.0084   -3.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2841   -0.5272   -2.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6631    1.1066   -1.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0053    2.2248   -2.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0955    0.7556    1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7549    1.3267    1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4182   -0.2414    2.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3708   -2.3474    1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1989   -2.2725   -0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7832   -1.8352    1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9174   -2.7158    0.4061 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  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 11 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
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 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 31 33  1  0
 23 34  1  0
 34 35  1  1
 34 36  1  0
 36 37  1  0
 16  5  1  0
 34 19  1  0
 15  8  1  0
 37 10  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  6
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 12 49  1  6
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 14 51  1  0
 14 52  1  0
 15 53  1  6
 17 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 20 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  6
 24 68  1  1
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 25 70  1  0
 25 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  0
 30 77  1  0
 30 78  1  0
 30 79  1  0
 33 80  1  0
 35 81  1  0
 35 82  1  0
 35 83  1  0
 36 84  1  0
 36 85  1  0
 37 86  1  0
 37 87  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2E,6R)-6-[(2S,5S,7R,9R,11R,14R,15R)-5-(Acetyloxy)-9-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoate	Generator

Chemical Formula

C₃₂H₅₀O₅

Average Mass

514.7470 Da

Monoisotopic Mass

514.36582 Da

IUPAC Name

(2E,6R)-6-[(2S,5S,7R,9R,11R,14R,15R)-5-(acetyloxy)-9-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid

Traditional Name

(2E,6R)-6-[(2S,5S,7R,9R,11R,14R,15R)-5-(acetyloxy)-9-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid

CAS Registry Number

Not Available

SMILES

C[C@H](CC\C=C(/C)C(O)=O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1C[C@H]3O

InChI Identifier

InChI=1S/C32H50O5/c1-19(10-9-11-20(2)28(35)36)22-12-17-32(8)27-23(13-16-31(22,32)7)30(6)15-14-26(37-21(3)33)29(4,5)25(30)18-24(27)34/h11,19,22,24-26,34H,9-10,12-18H2,1-8H3,(H,35,36)/b20-11+/t19-,22-,24-,25+,26+,30-,31-,32+/m1/s1

InChI Key

BYWFQQNFDABJID-WVRIUMHUSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Ganoderma sp. BCC 16642	NPAtlas	26716912

Chemical Taxonomy

Classification

Not classified

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	6.64	ALOGPS
logP	6.11	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	4.81	ChemAxon
pKa (Strongest Basic)	-0.75	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	146.93 m³·mol⁻¹	ChemAxon
Polarizability	61.63 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

NPAtlas ID

NPA021834

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58914430

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

127031866

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (24E)-3β-acetoxy-7α-hydroxylanosta-8,24-dien-26-oic acid (NP0015066)

MOL for NP0015066 ((24E)-3β-acetoxy-7α-hydroxylanosta-8,24-dien-26-oic acid)

3D MOL for NP0015066 ((24E)-3β-acetoxy-7α-hydroxylanosta-8,24-dien-26-oic acid)

3D SDF for NP0015066 ((24E)-3β-acetoxy-7α-hydroxylanosta-8,24-dien-26-oic acid)

3D-SDF for NP0015066 ((24E)-3β-acetoxy-7α-hydroxylanosta-8,24-dien-26-oic acid)

PDB for NP0015066 ((24E)-3β-acetoxy-7α-hydroxylanosta-8,24-dien-26-oic acid)

3D PDB for NP0015066 ((24E)-3β-acetoxy-7α-hydroxylanosta-8,24-dien-26-oic acid)

SMILES for NP0015066 ((24E)-3β-acetoxy-7α-hydroxylanosta-8,24-dien-26-oic acid)

INCHI for NP0015066 ((24E)-3β-acetoxy-7α-hydroxylanosta-8,24-dien-26-oic acid)

Structure for NP0015066 ((24E)-3β-acetoxy-7α-hydroxylanosta-8,24-dien-26-oic acid)

3D Structure for NP0015066 ((24E)-3β-acetoxy-7α-hydroxylanosta-8,24-dien-26-oic acid)