NP-MRD: Showing NP-Card for (1r,7s,10s,18s,21s,24s)-7,24-dihydroxy-15,29-diisopropyl-9,9,22,22-tetramethyl-2,17,32,33-tetraoxanonacyclo[16.8.4.2⁵,¹².2¹⁹,²⁶.0¹,¹⁸.0³,¹⁶.0⁴,¹³.0⁵,¹⁰.0²¹,²⁶]tetratriaconta-3,13,15,29-tetraene-27,28-dione (NP0297397)

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Record Information

Version

2.0

Created at

2022-09-10 07:41:28 UTC

Updated at

2022-09-10 07:41:29 UTC

NP-MRD ID

NP0297397

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,7s,10s,18s,21s,24s)-7,24-dihydroxy-15,29-diisopropyl-9,9,22,22-tetramethyl-2,17,32,33-tetraoxanonacyclo[16.8.4.2⁵,¹².2¹⁹,²⁶.0¹,¹⁸.0³,¹⁶.0⁴,¹³.0⁵,¹⁰.0²¹,²⁶]tetratriaconta-3,13,15,29-tetraene-27,28-dione

Description

(1R,7S,10S,18S,21S,24S)-7,24-dihydroxy-9,9,22,22-tetramethyl-15,29-bis(propan-2-yl)-2,17,32,33-tetraoxanonacyclo[16.8.4.2⁵,¹².2¹⁹,²⁶.0¹,¹⁸.0³,¹⁶.0⁴,¹³.0⁵,¹⁰.0²¹,²⁶]Tetratriaconta-3(16),4(13),14,29-tetraene-27,28-dione belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (1r,7s,10s,18s,21s,24s)-7,24-dihydroxy-15,29-diisopropyl-9,9,22,22-tetramethyl-2,17,32,33-tetraoxanonacyclo[16.8.4.2⁵,¹².2¹⁹,²⁶.0¹,¹⁸.0³,¹⁶.0⁴,¹³.0⁵,¹⁰.0²¹,²⁶]tetratriaconta-3,13,15,29-tetraene-27,28-dione is found in Teucrium viscidum. Based on a literature review very few articles have been published on (1R,7S,10S,18S,21S,24S)-7,24-dihydroxy-9,9,22,22-tetramethyl-15,29-bis(propan-2-yl)-2,17,32,33-tetraoxanonacyclo[16.8.4.2⁵,¹².2¹⁹,²⁶.0¹,¹⁸.0³,¹⁶.0⁴,¹³.0⁵,¹⁰.0²¹,²⁶]Tetratriaconta-3(16),4(13),14,29-tetraene-27,28-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102209412D          

 48 56  0  0  1  0            999 V2000
    3.4781    3.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6535    3.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2628    3.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2196    2.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949    2.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9610    1.8690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1364    1.8939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2975    1.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1221    1.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5128    1.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3375    1.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0789    2.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5560    0.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1653   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3407   -0.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0932    0.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9178    0.4407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3518    1.1424    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1764    1.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5671    0.3908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868    1.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4349    1.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2453    0.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5054    0.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8607    1.4094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083    2.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364    2.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440    1.2806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7878    1.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    1.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6090    1.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0110    0.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4654   -0.3809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6417   -1.1869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6941   -0.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4145   -0.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2548   -0.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3522   -0.8106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1681   -1.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6293   -1.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2470   -1.7223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8147   -2.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1065   -2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1104   -3.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6395   -2.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9664   -1.4465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7663   -1.2442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034   -0.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  6 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  1  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 23 35  1  0  0  0  0
 15 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 14 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 40  1  6  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  1  0  0  0
 46 48  1  0  0  0  0
 36 48  1  0  0  0  0
M  END

     RDKit          3D

100108  0  0  0  0  0  0  0  0999 V2000
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   -1.1460    3.9560    2.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3046    4.0846    3.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3126    2.6100    2.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7299    2.4484    0.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9415    1.2218    0.2441 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.4649   -0.0131   -0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004   -0.5845    0.3337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4841   -0.0547    0.8652 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1908    0.1256    2.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0899   -0.8812    3.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0130    1.4065    2.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6063    1.4850    4.1760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6271   -1.0686    0.8407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6702   -0.3798    1.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1309    0.7412    1.1206 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5599    0.0739   -1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3007   -1.2612   -0.4661 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8176   -2.3068   -1.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2435   -0.7513    1.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9371    0.7191    1.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7229   -0.9367    1.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4865   -1.5273    2.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0376   -1.7330    2.0249 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.6197    2.9627 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8512    5.0133    0.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865    4.0139    3.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3644    3.6055   -2.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6886   -3.5564   -2.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
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  7  8  1  0
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  9 13  1  0
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 39 40  1  0
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 21  4  1  0
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 18  6  1  0
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 26  6  1  0
 16  8  1  0
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  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  3 53  1  0
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  3 55  1  0
  5 56  1  0
 13 64  1  0
 39 85  1  6
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 48100  1  0
 37 83  1  0
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 31 75  1  0
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 35 81  1  0
 35 82  1  0
 10 57  1  0
 11 58  1  0
 11 59  1  0
 11 60  1  0
 12 61  1  0
 12 62  1  0
 12 63  1  0
M  END


  Mrv1652309102209412D          

 48 56  0  0  1  0            999 V2000
    3.4781    3.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6535    3.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2628    3.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2196    2.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949    2.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9610    1.8690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1364    1.8939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2975    1.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1221    1.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5128    1.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3375    1.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0789    2.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5560    0.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1653   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3407   -0.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0932    0.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9178    0.4407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3518    1.1424    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1764    1.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5671    0.3908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868    1.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4349    1.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2453    0.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5054    0.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8607    1.4094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083    2.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364    2.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440    1.2806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7878    1.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    1.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6090    1.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0110    0.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4654   -0.3809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6417   -1.1869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6941   -0.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4145   -0.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2548   -0.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3522   -0.8106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1681   -1.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6293   -1.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2470   -1.7223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8147   -2.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1065   -2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1104   -3.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6395   -2.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9664   -1.4465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7663   -1.2442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034   -0.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  6 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  1  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 23 35  1  0  0  0  0
 15 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 14 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 40  1  6  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  1  0  0  0
 46 48  1  0  0  0  0
 36 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0297397

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1=C[C@@]23OC4=C(C=C5C6C[C@H]7C(C)(C)C[C@H](O)CC7(CO6)C5=C4O[C@]2(C(=O)C1=O)C12COC3C[C@H]1C(C)(C)C[C@H](O)C2)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H52O8/c1-19(2)23-9-24-26-10-27-35(5,6)12-21(41)14-37(27,17-45-26)30(24)33-32(23)47-39-16-25(20(3)4)31(43)34(44)40(39,48-33)38-15-22(42)13-36(7,8)28(38)11-29(39)46-18-38/h9,16,19-22,26-29,41-42H,10-15,17-18H2,1-8H3/t21-,22-,26?,27-,28-,29?,37?,38?,39-,40+/m0/s1

> <INCHI_KEY>
QQXFQHBKNHOYQL-UISDQWEOSA-N

> <FORMULA>
C40H52O8

> <MOLECULAR_WEIGHT>
660.848

> <EXACT_MASS>
660.366218634

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
72.72820831188366

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,7S,10S,18S,21S,24S)-7,24-dihydroxy-9,9,22,22-tetramethyl-15,29-bis(propan-2-yl)-2,17,32,33-tetraoxanonacyclo[16.8.4.2^{5,12}.2^{19,26}.0^{1,18}.0^{3,16}.0^{4,13}.0^{5,10}.0^{21,26}]tetratriaconta-3,13,15,29-tetraene-27,28-dione

> <JCHEM_LOGP>
5.9664736363333315

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.513768671630249

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.911691245243194

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7045483108586597

> <JCHEM_POLAR_SURFACE_AREA>
111.52000000000001

> <JCHEM_REFRACTIVITY>
179.60699999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,7S,10S,18S,21S,24S)-7,24-dihydroxy-15,29-diisopropyl-9,9,22,22-tetramethyl-2,17,32,33-tetraoxanonacyclo[16.8.4.2^{5,12}.2^{19,26}.0^{1,18}.0^{3,16}.0^{4,13}.0^{5,10}.0^{21,26}]tetratriaconta-3,13,15,29-tetraene-27,28-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       6.492   6.015   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.953   6.062   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.224   7.418   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.143   4.752   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.604   4.799   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.794   3.489   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.255   3.535   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.555   2.226   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.095   2.272   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.824   3.628   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.363   3.675   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.014   4.938   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.905   0.962   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.175  -0.394   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.636  -0.441   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.174   0.869   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.713   0.823   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.523   2.132   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.063   2.086   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.792   0.730   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.829   3.182   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.412   3.349   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.191   1.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.810   1.033   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.473   2.631   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.189   4.191   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.735   3.839   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.495   2.391   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.071   1.992   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.187   3.528   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.603   2.141   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.487   0.480   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.469  -0.711   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.798  -2.215   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.029  -0.047   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.774  -1.601   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.476  -0.206   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.657  -1.513   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.180  -1.956   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.175  -3.181   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.461  -3.215   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.521  -4.446   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.199  -5.236   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.073  -5.884   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.060  -4.143   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.671  -2.700   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       5.164  -2.323   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.433  -1.709   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   21                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   18   26                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   16                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    9   14                                                       
CONECT   14   13   15   39                                                  
CONECT   15   14   16   36                                                  
CONECT   16   15    8   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17    6   19   23                                             
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19    4   22                                                  
CONECT   22   21                                                            
CONECT   23   18   24   28   35                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25    6   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   23   29                                                  
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   23                                                       
CONECT   36   15   37   41   48                                             
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   14   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   36   42                                                  
CONECT   42   41   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   36                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₂O₈

Average Mass

660.8480 Da

Monoisotopic Mass

660.36622 Da

IUPAC Name

(1R,7S,10S,18S,21S,24S)-7,24-dihydroxy-9,9,22,22-tetramethyl-15,29-bis(propan-2-yl)-2,17,32,33-tetraoxanonacyclo[16.8.4.2^{5,12}.2^{19,26}.0^{1,18}.0^{3,16}.0^{4,13}.0^{5,10}.0^{21,26}]tetratriaconta-3,13,15,29-tetraene-27,28-dione

Traditional Name

(1R,7S,10S,18S,21S,24S)-7,24-dihydroxy-15,29-diisopropyl-9,9,22,22-tetramethyl-2,17,32,33-tetraoxanonacyclo[16.8.4.2^{5,12}.2^{19,26}.0^{1,18}.0^{3,16}.0^{4,13}.0^{5,10}.0^{21,26}]tetratriaconta-3,13,15,29-tetraene-27,28-dione

CAS Registry Number

Not Available

SMILES

CC(C)C1=C[C@@]23OC4=C(C=C5C6C[C@H]7C(C)(C)C[C@H](O)CC7(CO6)C5=C4O[C@]2(C(=O)C1=O)C12COC3C[C@H]1C(C)(C)C[C@H](O)C2)C(C)C

InChI Identifier

InChI=1S/C40H52O8/c1-19(2)23-9-24-26-10-27-35(5,6)12-21(41)14-37(27,17-45-26)30(24)33-32(23)47-39-16-25(20(3)4)31(43)34(44)40(39,48-33)38-15-22(42)13-36(7,8)28(38)11-29(39)46-18-38/h9,16,19-22,26-29,41-42H,10-15,17-18H2,1-8H3/t21-,22-,26?,27-,28-,29?,37?,38?,39-,40+/m0/s1

InChI Key

QQXFQHBKNHOYQL-UISDQWEOSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Teucrium viscidum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Phenanthrene
2-benzopyran
Tetralin
Isochromane
Benzopyran
Cyclohexenone
Alkyl aryl ether
Benzenoid
Para-dioxin
Oxane
Monosaccharide
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	5.97	ChemAxon
pKa (Strongest Acidic)	14.91	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	111.52 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	179.61 m³·mol⁻¹	ChemAxon
Polarizability	72.73 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

163186637

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,7s,10s,18s,21s,24s)-7,24-dihydroxy-15,29-diisopropyl-9,9,22,22-tetramethyl-2,17,32,33-tetraoxanonacyclo[16.8.4.2⁵,¹².2¹⁹,²⁶.0¹,¹⁸.0³,¹⁶.0⁴,¹³.0⁵,¹⁰.0²¹,²⁶]tetratriaconta-3,13,15,29-tetraene-27,28-dione (NP0297397)

MOL for NP0297397 ((1r,7s,10s,18s,21s,24s)-7,24-dihydroxy-15,29-diisopropyl-9,9,22,22-tetramethyl-2,17,32,33-tetraoxanonacyclo[16.8.4.2⁵,¹².2¹⁹,²⁶.0¹,¹⁸.0³,¹⁶.0⁴,¹³.0⁵,¹⁰.0²¹,²⁶]tetratriaconta-3,13,15,29-tetraene-27,28-dione)

3D MOL for NP0297397 ((1r,7s,10s,18s,21s,24s)-7,24-dihydroxy-15,29-diisopropyl-9,9,22,22-tetramethyl-2,17,32,33-tetraoxanonacyclo[16.8.4.2⁵,¹².2¹⁹,²⁶.0¹,¹⁸.0³,¹⁶.0⁴,¹³.0⁵,¹⁰.0²¹,²⁶]tetratriaconta-3,13,15,29-tetraene-27,28-dione)

3D SDF for NP0297397 ((1r,7s,10s,18s,21s,24s)-7,24-dihydroxy-15,29-diisopropyl-9,9,22,22-tetramethyl-2,17,32,33-tetraoxanonacyclo[16.8.4.2⁵,¹².2¹⁹,²⁶.0¹,¹⁸.0³,¹⁶.0⁴,¹³.0⁵,¹⁰.0²¹,²⁶]tetratriaconta-3,13,15,29-tetraene-27,28-dione)

3D-SDF for NP0297397 ((1r,7s,10s,18s,21s,24s)-7,24-dihydroxy-15,29-diisopropyl-9,9,22,22-tetramethyl-2,17,32,33-tetraoxanonacyclo[16.8.4.2⁵,¹².2¹⁹,²⁶.0¹,¹⁸.0³,¹⁶.0⁴,¹³.0⁵,¹⁰.0²¹,²⁶]tetratriaconta-3,13,15,29-tetraene-27,28-dione)

PDB for NP0297397 ((1r,7s,10s,18s,21s,24s)-7,24-dihydroxy-15,29-diisopropyl-9,9,22,22-tetramethyl-2,17,32,33-tetraoxanonacyclo[16.8.4.2⁵,¹².2¹⁹,²⁶.0¹,¹⁸.0³,¹⁶.0⁴,¹³.0⁵,¹⁰.0²¹,²⁶]tetratriaconta-3,13,15,29-tetraene-27,28-dione)

3D PDB for NP0297397 ((1r,7s,10s,18s,21s,24s)-7,24-dihydroxy-15,29-diisopropyl-9,9,22,22-tetramethyl-2,17,32,33-tetraoxanonacyclo[16.8.4.2⁵,¹².2¹⁹,²⁶.0¹,¹⁸.0³,¹⁶.0⁴,¹³.0⁵,¹⁰.0²¹,²⁶]tetratriaconta-3,13,15,29-tetraene-27,28-dione)

SMILES for NP0297397 ((1r,7s,10s,18s,21s,24s)-7,24-dihydroxy-15,29-diisopropyl-9,9,22,22-tetramethyl-2,17,32,33-tetraoxanonacyclo[16.8.4.2⁵,¹².2¹⁹,²⁶.0¹,¹⁸.0³,¹⁶.0⁴,¹³.0⁵,¹⁰.0²¹,²⁶]tetratriaconta-3,13,15,29-tetraene-27,28-dione)

INCHI for NP0297397 ((1r,7s,10s,18s,21s,24s)-7,24-dihydroxy-15,29-diisopropyl-9,9,22,22-tetramethyl-2,17,32,33-tetraoxanonacyclo[16.8.4.2⁵,¹².2¹⁹,²⁶.0¹,¹⁸.0³,¹⁶.0⁴,¹³.0⁵,¹⁰.0²¹,²⁶]tetratriaconta-3,13,15,29-tetraene-27,28-dione)

Structure for NP0297397 ((1r,7s,10s,18s,21s,24s)-7,24-dihydroxy-15,29-diisopropyl-9,9,22,22-tetramethyl-2,17,32,33-tetraoxanonacyclo[16.8.4.2⁵,¹².2¹⁹,²⁶.0¹,¹⁸.0³,¹⁶.0⁴,¹³.0⁵,¹⁰.0²¹,²⁶]tetratriaconta-3,13,15,29-tetraene-27,28-dione)

3D Structure for NP0297397 ((1r,7s,10s,18s,21s,24s)-7,24-dihydroxy-15,29-diisopropyl-9,9,22,22-tetramethyl-2,17,32,33-tetraoxanonacyclo[16.8.4.2⁵,¹².2¹⁹,²⁶.0¹,¹⁸.0³,¹⁶.0⁴,¹³.0⁵,¹⁰.0²¹,²⁶]tetratriaconta-3,13,15,29-tetraene-27,28-dione)