NP-MRD: Showing NP-Card for (2s)-2-[(1-hydroxy-8-{[(1r,2s,4r,6r,7r,10r,11s,14r,16s)-16-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadecan-14-yl]oxy}-8-oxooctylidene)amino]-4-(c-hydroxycarbonimidoyl)butanoic acid (NP0232321)

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Record Information

Version

2.0

Created at

2022-09-06 13:31:26 UTC

Updated at

2022-09-06 13:31:26 UTC

NP-MRD ID

NP0232321

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-2-[(1-hydroxy-8-{[(1r,2s,4r,6r,7r,10r,11s,14r,16s)-16-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadecan-14-yl]oxy}-8-oxooctylidene)amino]-4-(c-hydroxycarbonimidoyl)butanoic acid

Description

(2S)-2-[(1-hydroxy-8-{[(1R,2S,4R,6S,7R,10R,11S,14R,16S)-16-hydroxy-7,11-dimethyl-6-(2-oxo-2H-pyran-5-yl)-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]Octadecan-14-yl]oxy}-8-oxooctylidene)amino]-4-(C-hydroxycarbonimidoyl)butanoic acid belongs to the class of organic compounds known as bufanolides and derivatives. These are steroid lactones containing a pyran-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative. Based on a literature review very few articles have been published on (2S)-2-[(1-hydroxy-8-{[(1R,2S,4R,6S,7R,10R,11S,14R,16S)-16-hydroxy-7,11-dimethyl-6-(2-oxo-2H-pyran-5-yl)-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]Octadecan-14-yl]oxy}-8-oxooctylidene)amino]-4-(C-hydroxycarbonimidoyl)butanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062215312D          

 49 54  0  0  1  0            999 V2000
    2.6201    0.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3345    0.7201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3345   -0.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0490   -0.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635   -0.1049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4780   -0.5174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1924   -0.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1924    0.7201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9069   -0.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6214   -0.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3358   -0.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0503   -0.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7648   -0.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4793   -0.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1937   -0.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9082   -0.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1937   -1.3424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9082   -1.7549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9082   -2.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6227   -2.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6227   -3.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371   -4.2299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9082   -4.2299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6227   -1.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6227   -0.5174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371   -1.7549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0490    1.1326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7635    1.5451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0490    1.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3345    2.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6201    1.9576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6201    1.1326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9056    0.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1911    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1911    1.9576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4375    1.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5780    2.5096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2289    2.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4839    1.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2908    1.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8429    1.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6499    1.8235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879    2.7797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7810    2.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9136    3.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7341    3.1771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5187    2.9221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056    2.3701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  4  0  0  0
 15 17  2  0  0  0  0
 18 17  1  6  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
 18 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  5 27  1  0  0  0  0
 27 28  1  0  0  0  0
  2 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
  2 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 39 45  2  0  0  0  0
 38 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  1  0  0  0
 49 48  1  1  0  0  0
 47 49  1  0  0  0  0
 32 49  1  0  0  0  0
 36 49  1  0  0  0  0
M  END

     RDKit          3D

101106  0  0  0  0  0  0  0  0999 V2000
   12.9626    1.8567   -0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6076    1.8313    0.6159 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2167    0.7804    1.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7581    0.8748    2.5383 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2312   -0.5312    0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3002   -0.4742   -0.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1004    0.2036   -1.5307 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9441   -0.6075   -1.1182 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7871   -0.0623   -1.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6169    1.2138   -1.7719 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5303   -0.7866   -0.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6149   -0.8936   -2.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3448   -1.6042   -1.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5446   -0.9186   -0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1881    0.4877   -1.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4298    1.1534    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1655    0.4438    0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1709   -0.6401    0.9238 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9250    0.9532   -0.0580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2446    0.2470    0.2207 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9491   -0.0630   -1.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3707   -0.4883   -0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1537    0.4812   -0.0391 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9657    1.8596   -0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6183    0.2040   -0.0255 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4798    1.4231   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8796    0.9886   -0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4096   -0.1402    0.3539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8652   -1.2191   -0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5314    0.3825    1.2157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8577    0.3633    0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9420    0.1231    1.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2181    0.0945    0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3811    0.3167   -0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.1009    0.5748   -0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5320   -0.4542    2.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8816   -2.1181    1.6507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4936   -0.7472    1.3530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0481   -0.5069    1.2353 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6109    0.2486    2.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3277    0.9790    2.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765    0.3715    1.2956 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2513   -0.9994    1.5594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0973    0.9857    1.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2140    0.1595   -3.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3939   -0.5159   -3.6695 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3147   -1.0899    0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1056   -1.1216    0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3863   -1.5102   -1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2044    0.0554   -1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8910    1.2044   -1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8469    1.8098   -1.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8005   -1.7971   -0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0927   -1.4614   -2.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6342   -2.6049   -1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0190   -0.9918    0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2904   -1.1142    2.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3388    0.9184   -4.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  6
 28 27  1  0
 27 26  1  0
 26 25  1  0
 25 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  1
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 22 23  1  0
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 20 19  1  0
 19 17  1  0
 17 18  2  0
 17 16  1  0
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 11  9  1  0
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  8  7  1  0
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  3  2  2  0
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 42 41  1  0
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 47100  1  0
 20 70  1  1
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 16 68  1  0
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 11 58  1  0
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  7 56  1  1
  6 54  1  0
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  5 52  1  0
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  2  1  1  0
 50101  1  0
 39 92  1  1
 38 90  1  0
 38 91  1  0
 30 86  1  1
 37 89  1  0
 33 88  1  0
 32 87  1  0
M  END


  Mrv1652309062215312D          

 49 54  0  0  1  0            999 V2000
    2.6201    0.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3345    0.7201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3345   -0.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0490   -0.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635   -0.1049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4780   -0.5174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1924   -0.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1924    0.7201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9069   -0.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6214   -0.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3358   -0.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0503   -0.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7648   -0.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4793   -0.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1937   -0.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9082   -0.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1937   -1.3424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9082   -1.7549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9082   -2.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6227   -2.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6227   -3.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371   -4.2299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9082   -4.2299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6227   -1.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6227   -0.5174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371   -1.7549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0490    1.1326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7635    1.5451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0490    1.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3345    2.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6201    1.9576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6201    1.1326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9056    0.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1911    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1911    1.9576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4375    1.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5780    2.5096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2289    2.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4839    1.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2908    1.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8429    1.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6499    1.8235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879    2.7797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7810    2.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9136    3.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7341    3.1771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5187    2.9221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056    2.3701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  4  0  0  0
 15 17  2  0  0  0  0
 18 17  1  6  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
 18 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  5 27  1  0  0  0  0
 27 28  1  0  0  0  0
  2 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
  2 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 39 45  2  0  0  0  0
 38 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  1  0  0  0
 49 48  1  1  0  0  0
 47 49  1  0  0  0  0
 32 49  1  0  0  0  0
 36 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0232321

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@]12CC[C@@H]3[C@@H](CC[C@]4(O)C[C@@H](CC[C@@]34C)OC(=O)CCCCCCC(O)=N[C@@H](CCC(O)=N)C(O)=O)[C@]11O[C@@H]1C[C@@H]2C1=COC(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H52N2O10/c1-34-16-13-23(48-32(43)8-6-4-3-5-7-30(41)39-27(33(44)45)10-11-29(38)40)20-36(34,46)18-15-25-24(34)14-17-35(2)26(19-28-37(25,35)49-28)22-9-12-31(42)47-21-22/h9,12,21,23-28,46H,3-8,10-11,13-20H2,1-2H3,(H2,38,40)(H,39,41)(H,44,45)/t23-,24-,25-,26-,27+,28-,34+,35-,36+,37-/m1/s1

> <INCHI_KEY>
YCIHCWCXBRFWKZ-JRLKCGHNSA-N

> <FORMULA>
C37H52N2O10

> <MOLECULAR_WEIGHT>
684.827

> <EXACT_MASS>
684.362195882

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
74.88955875354381

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(1-hydroxy-8-{[(1R,2S,4R,6S,7R,10R,11S,14R,16S)-16-hydroxy-7,11-dimethyl-6-(2-oxo-2H-pyran-5-yl)-3-oxapentacyclo[8.8.0.0^{2,4}.0^{2,7}.0^{11,16}]octadecan-14-yl]oxy}-8-oxooctylidene)amino]-4-(C-hydroxycarbonimidoyl)butanoic acid

> <JCHEM_LOGP>
1.41754960332574

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.952584696373837

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.44679213515613814

> <JCHEM_PKA_STRONGEST_BASIC>
12.905602015370032

> <JCHEM_POLAR_SURFACE_AREA>
199.32999999999998

> <JCHEM_REFRACTIVITY>
187.64170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(1-hydroxy-8-{[(1R,2S,4R,6S,7R,10R,11S,14R,16S)-16-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.0^{2,4}.0^{2,7}.0^{11,16}]octadecan-14-yl]oxy}-8-oxooctylidene)amino]-4-(C-hydroxycarbonimidoyl)butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       4.891   0.574   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.224   1.344   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.224  -0.196   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.558  -0.966   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.892  -0.196   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.226  -0.966   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      11.559  -0.196   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      11.559   1.344   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      12.893  -0.966   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.227  -0.196   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.560  -0.966   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.894  -0.196   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.228  -0.966   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.561  -0.196   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.895  -0.966   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      22.229  -0.196   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      20.895  -2.506   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      22.229  -3.276   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.229  -4.816   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      23.562  -5.586   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      23.562  -7.126   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      24.896  -7.896   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0      22.229  -7.896   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      23.562  -2.506   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      23.562  -0.966   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      24.896  -3.276   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.892   1.344   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.558   2.114   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.892   2.884   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.558   3.654   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.224   4.424   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.891   3.654   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.891   2.114   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.557   1.344   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.223   2.114   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.223   3.654   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.817   3.028   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.079   4.685   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.427   4.364   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.903   2.900   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.410   2.580   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.440   3.724   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -4.946   3.404   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -2.964   5.189   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.458   5.509   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.705   6.091   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.237   5.931   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       4.702   5.455   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       3.557   4.424   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   28   33                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   27                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   18   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27    5   28                                                       
CONECT   28   27    2   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   49                                                  
CONECT   33   32    2   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38   49                                             
CONECT   37   36                                                            
CONECT   38   36   39   46                                                  
CONECT   39   38   40   45                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   39                                                       
CONECT   46   38   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47   49                                                       
CONECT   49   48   47   32   36                                             
MASTER        0    0    0    0    0    0    0    0   49    0  108    0
END

View in JSmol

Synonyms

Value	Source
(2S)-2-[(1-Hydroxy-8-{[(1R,2S,4R,6S,7R,10R,11S,14R,16S)-16-hydroxy-7,11-dimethyl-6-(2-oxo-2H-pyran-5-yl)-3-oxapentacyclo[8.8.0.0,.0,.0,]octadecan-14-yl]oxy}-8-oxooctylidene)amino]-4-(C-hydroxycarbonimidoyl)butanoate	Generator

Chemical Formula

C₃₇H₅₂N₂O₁₀

Average Mass

684.8270 Da

Monoisotopic Mass

684.36220 Da

IUPAC Name

(2S)-2-[(1-hydroxy-8-{[(1R,2S,4R,6S,7R,10R,11S,14R,16S)-16-hydroxy-7,11-dimethyl-6-(2-oxo-2H-pyran-5-yl)-3-oxapentacyclo[8.8.0.0^{2,4}.0^{2,7}.0^{11,16}]octadecan-14-yl]oxy}-8-oxooctylidene)amino]-4-(C-hydroxycarbonimidoyl)butanoic acid

Traditional Name

(2S)-2-[(1-hydroxy-8-{[(1R,2S,4R,6S,7R,10R,11S,14R,16S)-16-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.0^{2,4}.0^{2,7}.0^{11,16}]octadecan-14-yl]oxy}-8-oxooctylidene)amino]-4-(C-hydroxycarbonimidoyl)butanoic acid

CAS Registry Number

Not Available

SMILES

C[C@]12CC[C@@H]3[C@@H](CC[C@]4(O)C[C@@H](CC[C@@]34C)OC(=O)CCCCCCC(O)=N[C@@H](CCC(O)=N)C(O)=O)[C@]11O[C@@H]1C[C@@H]2C1=COC(=O)C=C1

InChI Identifier

InChI=1S/C37H52N2O10/c1-34-16-13-23(48-32(43)8-6-4-3-5-7-30(41)39-27(33(44)45)10-11-29(38)40)20-36(34,46)18-15-25-24(34)14-17-35(2)26(19-28-37(25,35)49-28)22-9-12-31(42)47-21-22/h9,12,21,23-28,46H,3-8,10-11,13-20H2,1-2H3,(H2,38,40)(H,39,41)(H,44,45)/t23-,24-,25-,26-,27+,28-,34+,35-,36+,37-/m1/s1

InChI Key

YCIHCWCXBRFWKZ-JRLKCGHNSA-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 bufanolides and derivatives. These are steroid lactones containing a pyran-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Bufanolides and derivatives

Alternative Parents

Substituents

Bufanolide-skeleton
Steroid ester
Naphthopyran
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid or derivatives
Naphthalene
Pyranone
Fatty acid ester
Oxane
Dicarboxylic acid or derivatives
Pyran
Fatty acyl
Heteroaromatic compound
Tertiary alcohol
Cyclic alcohol
Carboxylic acid ester
Lactone
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	1.42	ChemAxon
pKa (Strongest Acidic)	-0.45	ChemAxon
pKa (Strongest Basic)	12.91	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	199.33 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	187.64 m³·mol⁻¹	ChemAxon
Polarizability	74.89 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163194950

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-2-[(1-hydroxy-8-{[(1r,2s,4r,6r,7r,10r,11s,14r,16s)-16-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadecan-14-yl]oxy}-8-oxooctylidene)amino]-4-(c-hydroxycarbonimidoyl)butanoic acid (NP0232321)

MOL for NP0232321 ((2s)-2-[(1-hydroxy-8-{[(1r,2s,4r,6r,7r,10r,11s,14r,16s)-16-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadecan-14-yl]oxy}-8-oxooctylidene)amino]-4-(c-hydroxycarbonimidoyl)butanoic acid)

3D MOL for NP0232321 ((2s)-2-[(1-hydroxy-8-{[(1r,2s,4r,6r,7r,10r,11s,14r,16s)-16-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadecan-14-yl]oxy}-8-oxooctylidene)amino]-4-(c-hydroxycarbonimidoyl)butanoic acid)

3D SDF for NP0232321 ((2s)-2-[(1-hydroxy-8-{[(1r,2s,4r,6r,7r,10r,11s,14r,16s)-16-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadecan-14-yl]oxy}-8-oxooctylidene)amino]-4-(c-hydroxycarbonimidoyl)butanoic acid)

3D-SDF for NP0232321 ((2s)-2-[(1-hydroxy-8-{[(1r,2s,4r,6r,7r,10r,11s,14r,16s)-16-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadecan-14-yl]oxy}-8-oxooctylidene)amino]-4-(c-hydroxycarbonimidoyl)butanoic acid)

PDB for NP0232321 ((2s)-2-[(1-hydroxy-8-{[(1r,2s,4r,6r,7r,10r,11s,14r,16s)-16-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadecan-14-yl]oxy}-8-oxooctylidene)amino]-4-(c-hydroxycarbonimidoyl)butanoic acid)

3D PDB for NP0232321 ((2s)-2-[(1-hydroxy-8-{[(1r,2s,4r,6r,7r,10r,11s,14r,16s)-16-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadecan-14-yl]oxy}-8-oxooctylidene)amino]-4-(c-hydroxycarbonimidoyl)butanoic acid)

SMILES for NP0232321 ((2s)-2-[(1-hydroxy-8-{[(1r,2s,4r,6r,7r,10r,11s,14r,16s)-16-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadecan-14-yl]oxy}-8-oxooctylidene)amino]-4-(c-hydroxycarbonimidoyl)butanoic acid)

INCHI for NP0232321 ((2s)-2-[(1-hydroxy-8-{[(1r,2s,4r,6r,7r,10r,11s,14r,16s)-16-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadecan-14-yl]oxy}-8-oxooctylidene)amino]-4-(c-hydroxycarbonimidoyl)butanoic acid)

Structure for NP0232321 ((2s)-2-[(1-hydroxy-8-{[(1r,2s,4r,6r,7r,10r,11s,14r,16s)-16-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadecan-14-yl]oxy}-8-oxooctylidene)amino]-4-(c-hydroxycarbonimidoyl)butanoic acid)

3D Structure for NP0232321 ((2s)-2-[(1-hydroxy-8-{[(1r,2s,4r,6r,7r,10r,11s,14r,16s)-16-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadecan-14-yl]oxy}-8-oxooctylidene)amino]-4-(c-hydroxycarbonimidoyl)butanoic acid)