NP-MRD: Showing NP-Card for (1s,2s,4s,5r,6s,7s,8s,9r,12r)-8,12-bis(acetyloxy)-5-(benzoyloxy)-2,4-dihydroxy-2,10,10-trimethyl-6-({[(2r)-2-methylbutanoyl]oxy}methyl)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate (NP0311937)

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Record Information

Version

2.0

Created at

2022-09-11 08:16:42 UTC

Updated at

2022-09-11 08:16:43 UTC

NP-MRD ID

NP0311937

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,4s,5r,6s,7s,8s,9r,12r)-8,12-bis(acetyloxy)-5-(benzoyloxy)-2,4-dihydroxy-2,10,10-trimethyl-6-({[(2r)-2-methylbutanoyl]oxy}methyl)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate

Description

(1S,2S,4S,5R,6S,7S,8S,9R,12R)-8,12-bis(acetyloxy)-7-(benzoyloxy)-2,4-dihydroxy-2,10,10-trimethyl-6-({[(2R)-2-methylbutanoyl]oxy}methyl)-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-5-yl benzoate belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. (1s,2s,4s,5r,6s,7s,8s,9r,12r)-8,12-bis(acetyloxy)-5-(benzoyloxy)-2,4-dihydroxy-2,10,10-trimethyl-6-({[(2r)-2-methylbutanoyl]oxy}methyl)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate is found in Gyminda tonduzii. Based on a literature review very few articles have been published on (1S,2S,4S,5R,6S,7S,8S,9R,12R)-8,12-bis(acetyloxy)-7-(benzoyloxy)-2,4-dihydroxy-2,10,10-trimethyl-6-({[(2R)-2-methylbutanoyl]oxy}methyl)-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-5-yl benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112210162D          

 51 55  0  0  1  0            999 V2000
    7.2608   -3.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5383   -2.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2428   -1.9664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9787   -1.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3591   -1.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6641   -2.4647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5501   -1.1628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407   -0.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267    0.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4112   -0.6432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3669   -1.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1571   -2.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4900   -3.2611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0038   -2.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7754   -2.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4142   -3.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2814   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098   -4.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8711   -3.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5568   -0.6040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6305   -0.9717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2845   -1.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8805   -1.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9565   -0.5354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500    0.1616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8099    0.4997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0177   -0.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6706   -1.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8918   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5992   -2.0207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4150    0.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7071    1.4552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237    1.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1153    0.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9585    1.5568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4224    2.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034    2.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7894    1.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1324    0.7246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7371    1.3220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582    0.0461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3965   -0.5540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3809   -0.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1901   -1.1874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4837    0.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0021    0.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3414    1.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1623    1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6439    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3046    0.1283    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
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 26 31  1  0  0  0  0
  9 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  1  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
  9 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 46 51  1  0  0  0  0
M  END

     RDKit          3D

 97101  0  0  0  0  0  0  0  0999 V2000
    0.9221   -3.2801    4.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2912   -1.8176    4.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6927   -1.1978    3.1251 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.1672   -0.0693   -1.2405 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5819    1.2353   -1.1891 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5811    1.3164   -0.2032 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9207    1.4406   -0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2134    1.4614   -1.7664 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0077    1.5487    0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3160    1.5844    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3179    1.7051    0.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0551    1.7908    2.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7433    1.7541    2.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480    1.6347    1.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580    2.3817   -0.9425 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3097    3.6010   -0.7922 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3022    4.3158    0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0089    5.6121    0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3267    3.8762    1.4105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4857    2.4413   -1.9378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3056    1.1719   -1.6241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4901    1.1543   -2.3958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7593    1.0885   -1.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2411    2.5390   -4.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2726   -3.1988   -0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5338   -4.7673    0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2665   -6.3965    1.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6859   -5.2526    0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  9  8  1  1
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 33 34  1  0
 33 35  1  0
 33 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 25 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 20 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
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 17 18  1  0
 18 19  2  0
 31  9  1  0
 26 31  1  0
 19 14  1  0
 10  9  1  0
 51 46  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  2 56  1  0
  3 57  1  1
  4 58  1  0
  4 59  1  0
  4 60  1  0
  8 61  1  0
  8 62  1  0
 42 92  1  6
 47 93  1  0
 48 94  1  0
 49 95  1  0
 50 96  1  0
 51 97  1  0
 40 90  1  6
 41 91  1  0
 39 88  1  0
 39 89  1  0
 37 84  1  0
 37 85  1  0
 37 86  1  0
 38 87  1  0
 34 78  1  0
 34 79  1  0
 34 80  1  0
 35 81  1  0
 35 82  1  0
 35 83  1  0
 25 73  1  6
 26 74  1  1
 29 75  1  0
 29 76  1  0
 29 77  1  0
 20 69  1  1
 23 70  1  0
 23 71  1  0
 23 72  1  0
 10 63  1  6
 15 64  1  0
 16 65  1  0
 17 66  1  0
 18 67  1  0
 19 68  1  0
M  END


  Mrv1652309112210162D          

 51 55  0  0  1  0            999 V2000
    7.2608   -3.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5383   -2.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2428   -1.9664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9787   -1.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3591   -1.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6641   -2.4647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5501   -1.1628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407   -0.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267    0.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4112   -0.6432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3669   -1.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1571   -2.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4900   -3.2611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0038   -2.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7754   -2.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4142   -3.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2814   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098   -4.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8711   -3.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5568   -0.6040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6305   -0.9717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2845   -1.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8805   -1.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9565   -0.5354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500    0.1616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8099    0.4997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0177   -0.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6706   -1.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8918   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5992   -2.0207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4150    0.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7071    1.4552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237    1.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1153    0.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9585    1.5568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4224    2.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034    2.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7894    1.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1324    0.7246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7371    1.3220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582    0.0461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3965   -0.5540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3809   -0.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1901   -1.1874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4837    0.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0021    0.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3414    1.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1623    1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6439    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3046    0.1283    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
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 26 31  1  0  0  0  0
  9 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  1  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
  9 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 46 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0311937

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)C(=O)OC[C@@]12[C@@H](OC(=O)C3=CC=CC=C3)[C@@H](O)C[C@](C)(O)[C@]11OC(C)(C)[C@@H]([C@H]1OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H46O13/c1-8-21(2)32(42)46-20-37-29(49-33(43)24-15-11-9-12-16-24)26(41)19-36(7,45)38(37)30(48-23(4)40)27(35(5,6)51-38)28(47-22(3)39)31(37)50-34(44)25-17-13-10-14-18-25/h9-18,21,26-31,41,45H,8,19-20H2,1-7H3/t21-,26+,27-,28+,29+,30-,31-,36+,37+,38+/m1/s1

> <INCHI_KEY>
BODHBMRFFRBEOZ-OOSHKEKFSA-N

> <FORMULA>
C38H46O13

> <MOLECULAR_WEIGHT>
710.773

> <EXACT_MASS>
710.293841541

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
72.31710413546529

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4S,5R,6S,7S,8S,9R,12R)-8,12-bis(acetyloxy)-5-(benzoyloxy)-2,4-dihydroxy-2,10,10-trimethyl-6-({[(2R)-2-methylbutanoyl]oxy}methyl)-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl benzoate

> <JCHEM_LOGP>
4.065235980333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.299664769988045

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.517507049363015

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2163407642783417

> <JCHEM_POLAR_SURFACE_AREA>
181.19

> <JCHEM_REFRACTIVITY>
177.341

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4S,5R,6S,7S,8S,9R,12R)-8,12-bis(acetyloxy)-5-(benzoyloxy)-2,4-dihydroxy-2,10,10-trimethyl-6-({[(2R)-2-methylbutanoyl]oxy}methyl)-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      13.553  -6.125   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.205  -5.301   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.653  -3.671   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.027  -2.480   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.004  -3.156   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.573  -4.601   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       8.494  -2.171   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.796  -1.137   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.277   0.223   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.501  -1.201   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.418  -3.066   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.026  -4.989   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.781  -6.087   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.607  -5.498   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.047  -4.953   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.240  -5.928   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.992  -7.448   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.552  -7.993   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.359  -7.018   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.906  -1.128   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.177  -1.814   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.531  -1.950   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.644  -3.162   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.785  -0.999   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.147   0.302   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.378   0.933   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.766  -0.540   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.118  -2.196   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.665  -2.789   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.985  -3.772   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.508   1.680   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.187   2.716   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.788   1.877   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.791   3.172   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.215   1.504   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.522   2.906   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.522   4.204   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.980   4.502   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.074   2.762   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.714   1.353   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.843   2.468   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.829   0.086   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.207  -1.034   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      10.044  -1.491   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      11.555  -2.217   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      10.236   0.086   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.337   1.337   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.971   2.740   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      11.503   2.894   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.402   1.643   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      11.769   0.240   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   31   42                                             
CONECT   10    9   11   20                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   10   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20   26   33                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26    9   32   36                                             
CONECT   32   31   33                                                       
CONECT   33   32   25   34   35                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   31   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40    9   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   46                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  110    0
END

View in JSmol

Synonyms

Value	Source
(1S,2S,4S,5R,6S,7S,8S,9R,12R)-8,12-Bis(acetyloxy)-7-(benzoyloxy)-2,4-dihydroxy-2,10,10-trimethyl-6-({[(2R)-2-methylbutanoyl]oxy}methyl)-11-oxatricyclo[7.2.1.0,]dodecan-5-yl benzoic acid	Generator

Chemical Formula

C₃₈H₄₆O₁₃

Average Mass

710.7730 Da

Monoisotopic Mass

710.29384 Da

IUPAC Name

(1S,2S,4S,5R,6S,7S,8S,9R,12R)-8,12-bis(acetyloxy)-5-(benzoyloxy)-2,4-dihydroxy-2,10,10-trimethyl-6-({[(2R)-2-methylbutanoyl]oxy}methyl)-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl benzoate

Traditional Name

(1S,2S,4S,5R,6S,7S,8S,9R,12R)-8,12-bis(acetyloxy)-5-(benzoyloxy)-2,4-dihydroxy-2,10,10-trimethyl-6-({[(2R)-2-methylbutanoyl]oxy}methyl)-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl benzoate

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)C(=O)OC[C@@]12[C@@H](OC(=O)C3=CC=CC=C3)[C@@H](O)C[C@](C)(O)[C@]11OC(C)(C)[C@@H]([C@H]1OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C38H46O13/c1-8-21(2)32(42)46-20-37-29(49-33(43)24-15-11-9-12-16-24)26(41)19-36(7,45)38(37)30(48-23(4)40)27(35(5,6)51-38)28(47-22(3)39)31(37)50-34(44)25-17-13-10-14-18-25/h9-18,21,26-31,41,45H,8,19-20H2,1-7H3/t21-,26+,27-,28+,29+,30-,31-,36+,37+,38+/m1/s1

InChI Key

BODHBMRFFRBEOZ-OOSHKEKFSA-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
Gyminda tonduzii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Agarofuran
Sesquiterpenoid
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Fatty acid ester
Oxepane
Cyclitol or derivatives
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Cyclic alcohol
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Ether
Dialkyl ether
Oxacycle
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
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	4.07	ChemAxon
pKa (Strongest Acidic)	13.52	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	181.19 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	177.34 m³·mol⁻¹	ChemAxon
Polarizability	72.32 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

163076771

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2s,4s,5r,6s,7s,8s,9r,12r)-8,12-bis(acetyloxy)-5-(benzoyloxy)-2,4-dihydroxy-2,10,10-trimethyl-6-({[(2r)-2-methylbutanoyl]oxy}methyl)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate (NP0311937)

MOL for NP0311937 ((1s,2s,4s,5r,6s,7s,8s,9r,12r)-8,12-bis(acetyloxy)-5-(benzoyloxy)-2,4-dihydroxy-2,10,10-trimethyl-6-({[(2r)-2-methylbutanoyl]oxy}methyl)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

3D MOL for NP0311937 ((1s,2s,4s,5r,6s,7s,8s,9r,12r)-8,12-bis(acetyloxy)-5-(benzoyloxy)-2,4-dihydroxy-2,10,10-trimethyl-6-({[(2r)-2-methylbutanoyl]oxy}methyl)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

3D SDF for NP0311937 ((1s,2s,4s,5r,6s,7s,8s,9r,12r)-8,12-bis(acetyloxy)-5-(benzoyloxy)-2,4-dihydroxy-2,10,10-trimethyl-6-({[(2r)-2-methylbutanoyl]oxy}methyl)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

3D-SDF for NP0311937 ((1s,2s,4s,5r,6s,7s,8s,9r,12r)-8,12-bis(acetyloxy)-5-(benzoyloxy)-2,4-dihydroxy-2,10,10-trimethyl-6-({[(2r)-2-methylbutanoyl]oxy}methyl)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

PDB for NP0311937 ((1s,2s,4s,5r,6s,7s,8s,9r,12r)-8,12-bis(acetyloxy)-5-(benzoyloxy)-2,4-dihydroxy-2,10,10-trimethyl-6-({[(2r)-2-methylbutanoyl]oxy}methyl)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

3D PDB for NP0311937 ((1s,2s,4s,5r,6s,7s,8s,9r,12r)-8,12-bis(acetyloxy)-5-(benzoyloxy)-2,4-dihydroxy-2,10,10-trimethyl-6-({[(2r)-2-methylbutanoyl]oxy}methyl)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

SMILES for NP0311937 ((1s,2s,4s,5r,6s,7s,8s,9r,12r)-8,12-bis(acetyloxy)-5-(benzoyloxy)-2,4-dihydroxy-2,10,10-trimethyl-6-({[(2r)-2-methylbutanoyl]oxy}methyl)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

INCHI for NP0311937 ((1s,2s,4s,5r,6s,7s,8s,9r,12r)-8,12-bis(acetyloxy)-5-(benzoyloxy)-2,4-dihydroxy-2,10,10-trimethyl-6-({[(2r)-2-methylbutanoyl]oxy}methyl)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

Structure for NP0311937 ((1s,2s,4s,5r,6s,7s,8s,9r,12r)-8,12-bis(acetyloxy)-5-(benzoyloxy)-2,4-dihydroxy-2,10,10-trimethyl-6-({[(2r)-2-methylbutanoyl]oxy}methyl)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

3D Structure for NP0311937 ((1s,2s,4s,5r,6s,7s,8s,9r,12r)-8,12-bis(acetyloxy)-5-(benzoyloxy)-2,4-dihydroxy-2,10,10-trimethyl-6-({[(2r)-2-methylbutanoyl]oxy}methyl)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)