NP-MRD: Showing NP-Card for 5alpha,7beta,10beta,13alpha-tetrahydroxy-2alpha,9alpha,15-triacetoxy-11(1+ (NP0024301)

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Record Information

Version

2.0

Created at

2021-06-19 16:43:20 UTC

Updated at

2021-06-29 23:48:32 UTC

NP-MRD ID

NP0024301

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5alpha,7beta,10beta,13alpha-tetrahydroxy-2alpha,9alpha,15-triacetoxy-11(1+

Provided By

JEOL Database JEOL Logo

Description

5alpha,7beta,10beta,13alpha-tetrahydroxy-2alpha,9alpha,15-triacetoxy-11(1+ is found in Taxus wallichiana. 5alpha,7beta,10beta,13alpha-tetrahydroxy-2alpha,9alpha,15-triacetoxy-11(1+ was first documented in 2002 (Choudhary, M. I., et al.). Based on a literature review very few articles have been published on (1S)-2alpha,9alpha,15-Triacetoxy-1,11-cyclo-11,15-secotaxa-11,4(20)-diene-5alpha,7beta,10beta,13alpha-tetrol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192118433D          

 74 76  0  0  0  0            999 V2000
    3.3526    0.6729   -2.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0277   -0.2654   -1.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835   -1.5783   -1.6401 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3688   -1.7291   -0.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8431   -2.7519   -1.9176 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5137   -2.7052   -1.1339 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6908   -3.7558   -1.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7844   -1.3117   -1.1974 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3601   -1.0078   -2.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485   -0.2518   -0.6987 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2162    1.0628   -0.1073 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1350    2.1795   -0.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8016    3.1839   -1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8264    4.2745   -1.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8214    3.2018   -1.8202 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058    0.8802    1.4628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2343    1.9020    1.9588 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1600    3.3811    1.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5817    1.6968    3.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150    1.6180    1.1372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5520    2.3593    1.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2479    1.0844    2.2642 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3596   -0.0202    3.3079 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6759   -0.5485    3.3076 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845   -1.0427    2.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3456   -2.3613    3.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5968   -0.5927    1.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4479   -1.4269    1.1608 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6715   -1.1383    1.8413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5661   -1.2813   -0.3769 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4194   -2.3574   -0.8741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7624   -2.2079   -0.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4506   -3.3850   -1.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3310   -1.2518   -0.3018 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1900    0.5393   -3.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7670    1.5677   -2.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6261   -2.8027   -2.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3501   -3.6960   -1.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7201   -2.9452   -0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1568   -4.5965   -1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736   -0.0043   -2.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899   -1.0582   -3.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896   -1.7194   -3.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3245   -0.6933    0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901    1.2855   -0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8741    4.6731   -0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5406    5.0840   -1.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8010    3.8882   -1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339    3.6945    0.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4381    4.0520    2.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9946    0.7022    3.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3499    2.3981    3.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1286    1.5237   -0.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2816    2.6686    0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1465    1.0371    0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1252    1.0410    1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127    2.0554    2.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200    0.3378    4.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774   -1.0832    2.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4522   -2.9447    3.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3467   -2.2091    4.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225   -2.9602    3.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650   -2.4897    1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3623   -0.9268    1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0867   -0.3440   -0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5316   -3.2197   -1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2261   -4.2870   -0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1299   -3.5003   -2.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
  8  6  1  0  0  0  0
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  2  3  1  0  0  0  0
 10 48  1  1  0  0  0
  3  5  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
 32 33  1  0  0  0  0
  8 10  1  0  0  0  0
 30 31  1  0  0  0  0
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  8  9  1  6  0  0  0
  8 32  1  0  0  0  0
 20 21  1  0  0  0  0
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 12 13  1  0  0  0  0
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 13 15  2  0  0  0  0
 27 28  1  0  0  0  0
 13 14  1  0  0  0  0
 25 24  1  0  0  0  0
  2  1  2  3  0  0  0
 16 17  1  1  0  0  0
 33 34  1  0  0  0  0
 24 16  1  0  0  0  0
 34 35  1  0  0  0  0
 17 18  1  0  0  0  0
 34 36  2  0  0  0  0
 25 64  1  1  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
  3 39  1  6  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  6 43  1  1  0  0  0
 11 49  1  6  0  0  0
 32 71  1  1  0  0  0
 30 69  1  6  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 18 53  1  0  0  0  0
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 18 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
  4 40  1  0  0  0  0
 31 70  1  0  0  0  0
 26 65  1  0  0  0  0
  7 44  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
M  END

     RDKit          3D

 74 76  0  0  0  0  0  0  0  0999 V2000
    3.3526    0.6729   -2.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0277   -0.2654   -1.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835   -1.5783   -1.6401 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3688   -1.7291   -0.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8431   -2.7519   -1.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5137   -2.7052   -1.1339 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6908   -3.7558   -1.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7844   -1.3117   -1.1974 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3601   -1.0078   -2.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485   -0.2518   -0.6987 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2162    1.0628   -0.1073 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1350    2.1795   -0.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8016    3.1839   -1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8264    4.2745   -1.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8214    3.2018   -1.8202 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058    0.8802    1.4628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2343    1.9020    1.9588 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1600    3.3811    1.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5817    1.6968    3.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150    1.6180    1.1372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5520    2.3593    1.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5934    1.8545    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7355    3.2992    2.0042 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2479    1.0844    2.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3596   -0.0202    3.3079 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.1899   -1.0582   -3.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7774   -1.0832    2.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3467   -2.2091    4.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2650   -2.4897    1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3623   -0.9268    1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0867   -0.3440   -0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5316   -3.2197   -1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2261   -4.2870   -0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1299   -3.5003   -2.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
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 17 19  1  0
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 17 20  1  6
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  2  3  1  0
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  3  5  1  0
  3  4  1  0
  5  6  1  0
 32 33  1  0
  8 10  1  0
 30 31  1  0
 10 11  1  0
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 11 16  1  0
  6  7  1  0
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  8  9  1  6
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 20 21  1  0
 21 22  1  0
 29 30  1  0
 21 23  2  0
 32 30  1  0
 12 13  1  0
 27 25  1  0
 13 15  2  0
 27 28  1  0
 13 14  1  0
 25 24  1  0
  2  1  2  3
 16 17  1  1
 33 34  1  0
 24 16  1  0
 34 35  1  0
 17 18  1  0
 34 36  2  0
 25 64  1  1
 24 62  1  0
 24 63  1  0
  3 39  1  6
  5 41  1  0
  5 42  1  0
  6 43  1  1
 11 49  1  6
 32 71  1  1
 30 69  1  6
 28 66  1  0
 28 67  1  0
 28 68  1  0
 18 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 19 58  1  0
  4 40  1  0
 31 70  1  0
 26 65  1  0
  7 44  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
 22 59  1  0
 22 60  1  0
 22 61  1  0
 14 50  1  0
 14 51  1  0
 14 52  1  0
  1 37  1  0
  1 38  1  0
 35 72  1  0
 35 73  1  0
 35 74  1  0
M  END


  Mrv1652306192118433D          

 74 76  0  0  0  0            999 V2000
    3.3526    0.6729   -2.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0277   -0.2654   -1.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835   -1.5783   -1.6401 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3688   -1.7291   -0.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8431   -2.7519   -1.9176 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5137   -2.7052   -1.1339 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6908   -3.7558   -1.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7844   -1.3117   -1.1974 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3601   -1.0078   -2.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485   -0.2518   -0.6987 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2162    1.0628   -0.1073 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1350    2.1795   -0.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8016    3.1839   -1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8264    4.2745   -1.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8214    3.2018   -1.8202 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058    0.8802    1.4628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2343    1.9020    1.9588 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1600    3.3811    1.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5817    1.6968    3.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150    1.6180    1.1372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5520    2.3593    1.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5934    1.8545    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7355    3.2992    2.0042 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2479    1.0844    2.2642 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3596   -0.0202    3.3079 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6759   -0.5485    3.3076 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845   -1.0427    2.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3456   -2.3613    3.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5968   -0.5927    1.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4479   -1.4269    1.1608 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6715   -1.1383    1.8413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5661   -1.2813   -0.3769 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4194   -2.3574   -0.8741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7624   -2.2079   -0.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4506   -3.3850   -1.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3310   -1.2518   -0.3018 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1900    0.5393   -3.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7670    1.5677   -2.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6018   -1.6025   -2.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0006   -0.9934   -0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6261   -2.8027   -2.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3501   -3.6960   -1.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7201   -2.9452   -0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1568   -4.5965   -1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736   -0.0043   -2.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899   -1.0582   -3.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896   -1.7194   -3.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3245   -0.6933    0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901    1.2855   -0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8741    4.6731   -0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5406    5.0840   -1.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8010    3.8882   -1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339    3.6945    0.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005    3.5980    1.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4381    4.0520    2.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9946    0.7022    3.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2869    1.8517    4.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3499    2.3981    3.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1286    1.5237   -0.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2816    2.6686    0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1465    1.0371    0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1252    1.0410    1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127    2.0554    2.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200    0.3378    4.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774   -1.0832    2.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4522   -2.9447    3.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3467   -2.2091    4.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225   -2.9602    3.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650   -2.4897    1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3623   -0.9268    1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0867   -0.3440   -0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5316   -3.2197   -1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2261   -4.2870   -0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1299   -3.5003   -2.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
  8  6  1  0  0  0  0
 17 20  1  6  0  0  0
 10  2  1  0  0  0  0
 11 12  1  0  0  0  0
  2  3  1  0  0  0  0
 10 48  1  1  0  0  0
  3  5  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
 32 33  1  0  0  0  0
  8 10  1  0  0  0  0
 30 31  1  0  0  0  0
 10 11  1  0  0  0  0
 25 26  1  0  0  0  0
 11 16  1  0  0  0  0
  6  7  1  0  0  0  0
 29 27  2  0  0  0  0
  8  9  1  6  0  0  0
  8 32  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 29 30  1  0  0  0  0
 21 23  2  0  0  0  0
 32 30  1  0  0  0  0
 12 13  1  0  0  0  0
 27 25  1  0  0  0  0
 13 15  2  0  0  0  0
 27 28  1  0  0  0  0
 13 14  1  0  0  0  0
 25 24  1  0  0  0  0
  2  1  2  3  0  0  0
 16 17  1  1  0  0  0
 33 34  1  0  0  0  0
 24 16  1  0  0  0  0
 34 35  1  0  0  0  0
 17 18  1  0  0  0  0
 34 36  2  0  0  0  0
 25 64  1  1  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
  3 39  1  6  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  6 43  1  1  0  0  0
 11 49  1  6  0  0  0
 32 71  1  1  0  0  0
 30 69  1  6  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
  4 40  1  0  0  0  0
 31 70  1  0  0  0  0
 26 65  1  0  0  0  0
  7 44  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0024301

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C(=C2[C@@]([H])(O[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]3(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C(=C([H])[H])[C@@]3([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2(C1([H])[H])C(OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H38O10/c1-11-16(30)9-18(32)25(8)20(11)22(34-13(3)27)26(24(6,7)36-15(5)29)10-17(31)12(2)19(26)21(33)23(25)35-14(4)28/h16-18,20-23,30-33H,1,9-10H2,2-8H3/t16-,17-,18-,20-,21+,22-,23-,25+,26-/m0/s1

> <INCHI_KEY>
SPZNJROAHQUYLY-ICGYVOCMSA-N

> <FORMULA>
C26H38O10

> <MOLECULAR_WEIGHT>
510.58

> <EXACT_MASS>
510.246497424

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
51.86296017900473

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2S,3aS,4S,4aR,6S,8S,8aS,9R,10R)-4,9-bis(acetyloxy)-2,6,8,10-tetrahydroxy-1,8a-dimethyl-5-methylidene-2H,3H,3aH,4H,4aH,5H,6H,7H,8H,8aH,9H,10H-cyclohexa[f]azulen-3a-yl]propan-2-yl acetate

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
-1.2845744449999987

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.136389022738058

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.41148661113645

> <JCHEM_PKA_STRONGEST_BASIC>
-2.992786306019835

> <JCHEM_POLAR_SURFACE_AREA>
159.82

> <JCHEM_REFRACTIVITY>
125.95889999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S,3aS,4S,4aR,6S,8S,8aS,9R,10R)-4,9-bis(acetyloxy)-2,6,8,10-tetrahydroxy-1,8a-dimethyl-5-methylidene-2H,3H,4H,4aH,6H,7H,8H,9H,10H-cyclohexa[f]azulen-3a-yl]propan-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 76  0  0  0  0  0  0  0  0999 V2000
    3.3526    0.6729   -2.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0277   -0.2654   -1.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835   -1.5783   -1.6401 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3688   -1.7291   -0.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8431   -2.7519   -1.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5137   -2.7052   -1.1339 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6908   -3.7558   -1.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7844   -1.3117   -1.1974 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3601   -1.0078   -2.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485   -0.2518   -0.6987 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2162    1.0628   -0.1073 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1350    2.1795   -0.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8016    3.1839   -1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8264    4.2745   -1.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8214    3.2018   -1.8202 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058    0.8802    1.4628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2343    1.9020    1.9588 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1600    3.3811    1.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5817    1.6968    3.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150    1.6180    1.1372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5520    2.3593    1.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5934    1.8545    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7355    3.2992    2.0042 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2479    1.0844    2.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3596   -0.0202    3.3079 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6759   -0.5485    3.3076 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845   -1.0427    2.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3456   -2.3613    3.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5968   -0.5927    1.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4479   -1.4269    1.1608 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6715   -1.1383    1.8413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5661   -1.2813   -0.3769 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4194   -2.3574   -0.8741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7624   -2.2079   -0.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4506   -3.3850   -1.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3310   -1.2518   -0.3018 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1900    0.5393   -3.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7670    1.5677   -2.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6018   -1.6025   -2.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0006   -0.9934   -0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6261   -2.8027   -2.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3501   -3.6960   -1.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7201   -2.9452   -0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1568   -4.5965   -1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736   -0.0043   -2.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899   -1.0582   -3.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896   -1.7194   -3.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3245   -0.6933    0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901    1.2855   -0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8741    4.6731   -0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5406    5.0840   -1.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8010    3.8882   -1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339    3.6945    0.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005    3.5980    1.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4381    4.0520    2.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9946    0.7022    3.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2869    1.8517    4.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3499    2.3981    3.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1286    1.5237   -0.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2816    2.6686    0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1465    1.0371    0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1252    1.0410    1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127    2.0554    2.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200    0.3378    4.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774   -1.0832    2.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4522   -2.9447    3.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3467   -2.2091    4.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225   -2.9602    3.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650   -2.4897    1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3623   -0.9268    1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0867   -0.3440   -0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5316   -3.2197   -1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2261   -4.2870   -0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1299   -3.5003   -2.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 29  1  0
 17 19  1  0
  8  6  1  0
 17 20  1  6
 10  2  1  0
 11 12  1  0
  2  3  1  0
 10 48  1  1
  3  5  1  0
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  5  6  1  0
 32 33  1  0
  8 10  1  0
 30 31  1  0
 10 11  1  0
 25 26  1  0
 11 16  1  0
  6  7  1  0
 29 27  2  0
  8  9  1  6
  8 32  1  0
 20 21  1  0
 21 22  1  0
 29 30  1  0
 21 23  2  0
 32 30  1  0
 12 13  1  0
 27 25  1  0
 13 15  2  0
 27 28  1  0
 13 14  1  0
 25 24  1  0
  2  1  2  3
 16 17  1  1
 33 34  1  0
 24 16  1  0
 34 35  1  0
 17 18  1  0
 34 36  2  0
 25 64  1  1
 24 62  1  0
 24 63  1  0
  3 39  1  6
  5 41  1  0
  5 42  1  0
  6 43  1  1
 11 49  1  6
 32 71  1  1
 30 69  1  6
 28 66  1  0
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 28 68  1  0
 18 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
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  7 44  1  0
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 22 59  1  0
 22 60  1  0
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 14 50  1  0
 14 51  1  0
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  1 37  1  0
  1 38  1  0
 35 72  1  0
 35 73  1  0
 35 74  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       3.353   0.673  -2.582  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.028  -0.265  -1.679  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.784  -1.578  -1.640  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.369  -1.729  -0.350  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.843  -2.752  -1.918  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.514  -2.705  -1.134  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.691  -3.756  -1.640  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.784  -1.312  -1.197  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.360  -1.008  -2.670  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.849  -0.252  -0.699  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.216   1.063  -0.107  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.135   2.180  -0.235  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.802   3.184  -1.091  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.826   4.274  -1.021  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.821   3.202  -1.820  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.906   0.880   1.463  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.234   1.902   1.959  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.160   3.381   1.739  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.582   1.697   3.451  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.415   1.618   1.137  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.552   2.359   1.244  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.593   1.855   0.295  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.736   3.299   2.004  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.248   1.084   2.264  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.360  -0.020   3.308  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.676  -0.549   3.308  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.385  -1.043   2.843  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.346  -2.361   3.546  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.597  -0.593   1.844  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.448  -1.427   1.161  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.672  -1.138   1.841  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.566  -1.281  -0.377  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.419  -2.357  -0.874  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.762  -2.208  -0.810  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.451  -3.385  -1.426  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.331  -1.252  -0.302  0.00  0.00           O+0
HETATM   37  H   UNK     0       4.190   0.539  -3.262  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.767   1.568  -2.736  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.602  -1.603  -2.369  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.001  -0.993  -0.255  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.626  -2.803  -2.993  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.350  -3.696  -1.678  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.720  -2.945  -0.083  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.157  -4.596  -1.488  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.074  -0.004  -2.749  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.190  -1.058  -3.380  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.390  -1.719  -3.033  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.325  -0.693   0.183  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.290   1.286  -0.643  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.874   4.673  -0.004  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.541   5.084  -1.698  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.801   3.888  -1.329  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.034   3.695   0.710  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.200   3.598   1.986  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.438   4.052   2.366  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.995   0.702   3.641  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.287   1.852   4.096  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.350   2.398   3.791  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.129   1.524  -0.638  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.282   2.669   0.050  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.146   1.037   0.761  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.125   1.041   1.605  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.313   2.055   2.762  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.120   0.338   4.314  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.777  -1.083   2.500  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.452  -2.945   3.311  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.347  -2.209   4.631  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.223  -2.960   3.281  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.265  -2.490   1.350  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.362  -0.927   1.183  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.087  -0.344  -0.605  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.532  -3.220  -1.414  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.226  -4.287  -0.852  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.130  -3.500  -2.465  0.00  0.00           H+0
CONECT    1    2   37   38                                                  
CONECT    2   10    3    1                                                  
CONECT    3    2    5    4   39                                             
CONECT    4    3   40                                                       
CONECT    5    3    6   41   42                                             
CONECT    6    8    5    7   43                                             
CONECT    7    6   44                                                       
CONECT    8    6   10    9   32                                             
CONECT    9    8   45   46   47                                             
CONECT   10    2   48    8   11                                             
CONECT   11   12   10   16   49                                             
CONECT   12   11   13                                                       
CONECT   13   12   15   14                                                  
CONECT   14   13   50   51   52                                             
CONECT   15   13                                                            
CONECT   16   29   11   17   24                                             
CONECT   17   19   20   16   18                                             
CONECT   18   17   53   54   55                                             
CONECT   19   17   56   57   58                                             
CONECT   20   17   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21   59   60   61                                             
CONECT   23   21                                                            
CONECT   24   25   16   62   63                                             
CONECT   25   26   27   24   64                                             
CONECT   26   25   65                                                       
CONECT   27   29   25   28                                                  
CONECT   28   27   66   67   68                                             
CONECT   29   16   27   30                                                  
CONECT   30   31   29   32   69                                             
CONECT   31   30   70                                                       
CONECT   32   33    8   30   71                                             
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34   72   73   74                                             
CONECT   36   34                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   14                                                            
CONECT   51   14                                                            
CONECT   52   14                                                            
CONECT   53   18                                                            
CONECT   54   18                                                            
CONECT   55   18                                                            
CONECT   56   19                                                            
CONECT   57   19                                                            
CONECT   58   19                                                            
CONECT   59   22                                                            
CONECT   60   22                                                            
CONECT   61   22                                                            
CONECT   62   24                                                            
CONECT   63   24                                                            
CONECT   64   25                                                            
CONECT   65   26                                                            
CONECT   66   28                                                            
CONECT   67   28                                                            
CONECT   68   28                                                            
CONECT   69   30                                                            
CONECT   70   31                                                            
CONECT   71   32                                                            
CONECT   72   35                                                            
CONECT   73   35                                                            
CONECT   74   35                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  152    0
END

RDKit          3D

74 76  0  0  0  0  0  0  0  0999 V2000
    3.3526    0.6729   -2.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0277   -0.2654   -1.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835   -1.5783   -1.6401 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3688   -1.7291   -0.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8431   -2.7519   -1.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5137   -2.7052   -1.1339 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6908   -3.7558   -1.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7844   -1.3117   -1.1974 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3601   -1.0078   -2.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485   -0.2518   -0.6987 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2162    1.0628   -0.1073 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1350    2.1795   -0.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8016    3.1839   -1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8264    4.2745   -1.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8214    3.2018   -1.8202 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058    0.8802    1.4628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2343    1.9020    1.9588 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1600    3.3811    1.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3596   -0.0202    3.3079 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.3845   -1.0427    2.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3456   -2.3613    3.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5968   -0.5927    1.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4479   -1.4269    1.1608 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6715   -1.1383    1.8413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5661   -1.2813   -0.3769 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4194   -2.3574   -0.8741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7624   -2.2079   -0.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4506   -3.3850   -1.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3310   -1.2518   -0.3018 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1900    0.5393   -3.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6018   -1.6025   -2.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0006   -0.9934   -0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6261   -2.8027   -2.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3501   -3.6960   -1.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7201   -2.9452   -0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1568   -4.5965   -1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736   -0.0043   -2.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899   -1.0582   -3.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896   -1.7194   -3.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3245   -0.6933    0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901    1.2855   -0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5406    5.0840   -1.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8010    3.8882   -1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339    3.6945    0.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005    3.5980    1.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4381    4.0520    2.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9946    0.7022    3.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2869    1.8517    4.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3499    2.3981    3.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1286    1.5237   -0.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2816    2.6686    0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1465    1.0371    0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1252    1.0410    1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127    2.0554    2.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200    0.3378    4.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774   -1.0832    2.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4522   -2.9447    3.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3467   -2.2091    4.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225   -2.9602    3.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650   -2.4897    1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3623   -0.9268    1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0867   -0.3440   -0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5316   -3.2197   -1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2261   -4.2870   -0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1299   -3.5003   -2.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 29  1  0
 17 19  1  0
  8  6  1  0
 17 20  1  6
 10  2  1  0
 11 12  1  0
  2  3  1  0
 10 48  1  1
  3  5  1  0
  3  4  1  0
  5  6  1  0
 32 33  1  0
  8 10  1  0
 30 31  1  0
 10 11  1  0
 25 26  1  0
 11 16  1  0
  6  7  1  0
 29 27  2  0
  8  9  1  6
  8 32  1  0
 20 21  1  0
 21 22  1  0
 29 30  1  0
 21 23  2  0
 32 30  1  0
 12 13  1  0
 27 25  1  0
 13 15  2  0
 27 28  1  0
 13 14  1  0
 25 24  1  0
  2  1  2  3
 16 17  1  1
 33 34  1  0
 24 16  1  0
 34 35  1  0
 17 18  1  0
 34 36  2  0
 25 64  1  1
 24 62  1  0
 24 63  1  0
  3 39  1  6
  5 41  1  0
  5 42  1  0
  6 43  1  1
 11 49  1  6
 32 71  1  1
 30 69  1  6
 28 66  1  0
 28 67  1  0
 28 68  1  0
 18 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 19 58  1  0
  4 40  1  0
 31 70  1  0
 26 65  1  0
  7 44  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
 22 59  1  0
 22 60  1  0
 22 61  1  0
 14 50  1  0
 14 51  1  0
 14 52  1  0
  1 37  1  0
  1 38  1  0
 35 72  1  0
 35 73  1  0
 35 74  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1S)-2a,9a,15-Triacetoxy-1,11-cyclo-11,15-secotaxa-11,4(20)-diene-5a,7b,10b,13a-tetrol	Generator
(1S)-2Α,9α,15-triacetoxy-1,11-cyclo-11,15-secotaxa-11,4(20)-diene-5α,7β,10β,13α-tetrol	Generator
2-[(2S,3AS,4S,4ar,6S,8S,8as,9R,10R)-4,9-bis(acetyloxy)-2,6,8,10-tetrahydroxy-1,8a-dimethyl-5-methylidene-2H,3H,3ah,4H,4ah,5H,6H,7H,8H,8ah,9H,10H-cyclohexa[F]azulen-3a-yl]propan-2-yl acetic acid	Generator

Chemical Formula

C₂₆H₃₈O₁₀

Average Mass

510.5800 Da

Monoisotopic Mass

510.24650 Da

IUPAC Name

2-[(2S,3aS,4S,4aR,6S,8S,8aS,9R,10R)-4,9-bis(acetyloxy)-2,6,8,10-tetrahydroxy-1,8a-dimethyl-5-methylidene-2H,3H,3aH,4H,4aH,5H,6H,7H,8H,8aH,9H,10H-cyclohexa[f]azulen-3a-yl]propan-2-yl acetate

Traditional Name

2-[(2S,3aS,4S,4aR,6S,8S,8aS,9R,10R)-4,9-bis(acetyloxy)-2,6,8,10-tetrahydroxy-1,8a-dimethyl-5-methylidene-2H,3H,4H,4aH,6H,7H,8H,9H,10H-cyclohexa[f]azulen-3a-yl]propan-2-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C(=C2[C@@]([H])(O[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]3(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C(=C([H])[H])[C@@]3([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2(C1([H])[H])C(OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C26H38O10/c1-11-16(30)9-18(32)25(8)20(11)22(34-13(3)27)26(24(6,7)36-15(5)29)10-17(31)12(2)19(26)21(33)23(25)35-14(4)28/h16-18,20-23,30-33H,1,9-10H2,2-8H3/t16-,17-,18-,20-,21+,22-,23-,25+,26-/m0/s1

InChI Key

SPZNJROAHQUYLY-ICGYVOCMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Taxus wallichiana	JEOL database	Choudhary, M. I., et al, Chem. Pharm. Bull. 50, 1488 (2002)

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	0.78	ALOGPS
logP	-1.3	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	13.41	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	159.82 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	125.96 m³·mol⁻¹	ChemAxon
Polarizability	51.86 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	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

9050170

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10874894

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Choudhary, M. I., et al. (2002). Choudhary, M. I., et al, Chem. Pharm. Bull. 50, 1488 (2002). Chem. Pharm. Bull..

Showing NP-Card for 5alpha,7beta,10beta,13alpha-tetrahydroxy-2alpha,9alpha,15-triacetoxy-11(1+ (NP0024301)

MOL for NP0024301 (5alpha,7beta,10beta,13alpha-tetrahydroxy-2alpha,9alpha,15-triacetoxy-11(1+)

3D MOL for NP0024301 (5alpha,7beta,10beta,13alpha-tetrahydroxy-2alpha,9alpha,15-triacetoxy-11(1+)

3D SDF for NP0024301 (5alpha,7beta,10beta,13alpha-tetrahydroxy-2alpha,9alpha,15-triacetoxy-11(1+)

3D-SDF for NP0024301 (5alpha,7beta,10beta,13alpha-tetrahydroxy-2alpha,9alpha,15-triacetoxy-11(1+)

PDB for NP0024301 (5alpha,7beta,10beta,13alpha-tetrahydroxy-2alpha,9alpha,15-triacetoxy-11(1+)

3D PDB for NP0024301 (5alpha,7beta,10beta,13alpha-tetrahydroxy-2alpha,9alpha,15-triacetoxy-11(1+)

SMILES for NP0024301 (5alpha,7beta,10beta,13alpha-tetrahydroxy-2alpha,9alpha,15-triacetoxy-11(1+)

INCHI for NP0024301 (5alpha,7beta,10beta,13alpha-tetrahydroxy-2alpha,9alpha,15-triacetoxy-11(1+)

Structure for NP0024301 (5alpha,7beta,10beta,13alpha-tetrahydroxy-2alpha,9alpha,15-triacetoxy-11(1+)

3D Structure for NP0024301 (5alpha,7beta,10beta,13alpha-tetrahydroxy-2alpha,9alpha,15-triacetoxy-11(1+)