NP-MRD: Showing NP-Card for (1r,2r,5r,6r,7s,8r,9s,12s)-6-[(acetyloxy)methyl]-8-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-5,12-bis({[(2r)-2-methylbutanoyl]oxy})-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate (NP0286745)

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Record Information

Version

2.0

Created at

2022-09-09 15:27:40 UTC

Updated at

2022-09-09 15:27:40 UTC

NP-MRD ID

NP0286745

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,5r,6r,7s,8r,9s,12s)-6-[(acetyloxy)methyl]-8-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-5,12-bis({[(2r)-2-methylbutanoyl]oxy})-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate

Description

(1r,2r,5r,6r,7s,8r,9s,12s)-6-[(acetyloxy)methyl]-8-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-5,12-bis({[(2r)-2-methylbutanoyl]oxy})-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate is found in Euonymus nanoides.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092217272D          

 52 56  0  0  1  0            999 V2000
   -0.2760    4.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2886    3.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7088    2.4313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4779    2.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0547    1.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2678    1.4858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    0.5657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0239   -0.2540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3646    0.0846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7712    0.8510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1837    1.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1093    1.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6960    0.5386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2514    2.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0755    2.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4537    2.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0078    3.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1838    3.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8056    2.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255    0.8903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2196    1.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6022    2.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2736    2.8987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657    3.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949    3.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4565    4.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6564    4.3792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6002    3.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0419    0.1273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8914    0.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6440    0.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5913   -0.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6033   -0.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3252   -1.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728    0.2005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7264    0.7931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6069    1.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3487    0.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1002    1.9088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0404    2.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9463    2.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3319    2.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3470   -0.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0032   -1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1725   -1.3095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4829   -2.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6948   -2.0915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6291   -0.6520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9217   -1.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1713   -0.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3540   -1.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6819   -0.6026    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  1  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  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  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  2  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 35 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  1  0  0  0
 45 48  1  0  0  0  0
  8 48  1  0  0  0  0
 29 48  1  0  0  0  0
 48 49  1  1  0  0  0
 49 50  1  0  0  0  0
  9 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
M  END

     RDKit          3D

102106  0  0  0  0  0  0  0  0999 V2000
   -3.9192    6.6821   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9142    5.5632    0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5167    4.5564    1.0791 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8184    4.0002    0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5818    3.4289    1.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1013    3.1972    2.4092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1874    2.5977    0.2092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777    1.5482    0.5099 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0848    0.2158    0.3556 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2130   -0.7921    0.9781 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7159   -2.0884    1.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8989   -2.7410    2.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5912   -2.1200    3.3816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4183   -4.0941    2.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7659   -4.8230    1.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2580   -6.1211    1.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4137   -6.7184    2.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0651   -5.9890    3.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5791   -4.7029    3.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1292   -0.9188    0.3178 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0723   -1.7657   -0.8455 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6552   -3.0252   -0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2285   -3.4020    0.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5923   -3.8446   -2.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0542   -3.5454   -3.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2446   -4.6505   -4.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675   -5.5603   -3.3958 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974   -5.1381   -2.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270    0.3524   -0.0179 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5077    0.9412    1.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4576    0.2939    1.8904 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6626   -1.2419    3.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7854    0.0213   -1.1388 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.0387   -0.8702   -1.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7652   -0.7391    0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0689    0.4251   -1.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4321    1.7253   -1.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6395    0.9383   -2.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6252    2.3490   -1.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2966    2.5540   -1.1631 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3751    3.7406   -0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5399    3.0007   -2.2252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2731    1.3105   -0.5447 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9391    0.5950   -1.5604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1794    0.2224   -1.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6135   -1.1151   -1.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0546   -4.7521   -5.1120 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
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
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 17 18  1  0
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 20 29  1  0
 29 30  1  1
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 29 35  1  0
 35 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  6
 45 48  1  0
 48 49  1  6
 49 50  1  0
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 50 52  1  0
 35 36  1  0
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 37 38  2  0
 37 39  1  0
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 41 42  1  0
 48  8  1  0
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 19 14  1  0
 25 24  1  0
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  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  2 57  1  0
  3 58  1  1
  4 59  1  0
  4 60  1  0
  4 61  1  0
  8 62  1  1
  9 63  1  1
 10 64  1  1
 15 65  1  0
 16 66  1  0
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 18 68  1  0
 19 69  1  0
 20 70  1  1
 28 73  1  0
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 25 71  1  0
 30 74  1  0
 30 75  1  0
 33 76  1  0
 33 77  1  0
 33 78  1  0
 35 79  1  6
 43 89  1  0
 43 90  1  0
 44 91  1  0
 44 92  1  0
 46 93  1  0
 46 94  1  0
 46 95  1  0
 47 96  1  0
 51 97  1  0
 51 98  1  0
 51 99  1  0
 52100  1  0
 52101  1  0
 52102  1  0
 39 80  1  6
 40 81  1  0
 40 82  1  0
 40 83  1  0
 41 84  1  0
 41 85  1  0
 42 86  1  0
 42 87  1  0
 42 88  1  0
M  END


  Mrv1652309092217272D          

 52 56  0  0  1  0            999 V2000
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    0.2886    3.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7088    2.4313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4779    2.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0547    1.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2678    1.4858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    0.5657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0239   -0.2540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.7712    0.8510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1837    1.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1093    1.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6960    0.5386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2514    2.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0755    2.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4537    2.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0078    3.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1838    3.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8056    2.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255    0.8903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2196    1.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6022    2.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2736    2.8987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657    3.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949    3.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4565    4.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6564    4.3792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6002    3.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0419    0.1273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8914    0.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6440    0.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5913   -0.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6033   -0.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3252   -1.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728    0.2005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7264    0.7931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6069    1.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3487    0.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1002    1.9088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0404    2.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9463    2.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3319    2.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3470   -0.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0032   -1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1725   -1.3095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4829   -2.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6948   -2.0915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6291   -0.6520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9217   -1.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1713   -0.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3540   -1.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6819   -0.6026    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  1  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  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  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  2  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 35 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  1  0  0  0
 45 48  1  0  0  0  0
  8 48  1  0  0  0  0
 29 48  1  0  0  0  0
 48 49  1  1  0  0  0
 49 50  1  0  0  0  0
  9 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0286745

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)C(=O)O[C@H]1[C@@H]2[C@@H](OC(=O)C3=CC=CC=C3)[C@@H](OC(=O)C3=COC=C3)[C@@]3(COC(C)=O)[C@@H](CC[C@@](C)(O)[C@]13OC2(C)C)OC(=O)[C@H](C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C39H50O13/c1-9-22(3)32(41)48-27-16-18-37(8,45)39-30(50-33(42)23(4)10-2)28(36(6,7)52-39)29(49-34(43)25-14-12-11-13-15-25)31(38(27,39)21-47-24(5)40)51-35(44)26-17-19-46-20-26/h11-15,17,19-20,22-23,27-31,45H,9-10,16,18,21H2,1-8H3/t22-,23?,27-,28+,29-,30+,31-,37-,38-,39-/m1/s1

> <INCHI_KEY>
JDBBOSXBGSMLEY-BYZRQLHNSA-N

> <FORMULA>
C39H50O13

> <MOLECULAR_WEIGHT>
726.816

> <EXACT_MASS>
726.32514167

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
74.94892120471708

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5R,6R,7S,8R,9S,12S)-6-[(acetyloxy)methyl]-8-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-5,12-bis({[(2R)-2-methylbutanoyl]oxy})-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl furan-3-carboxylate

> <JCHEM_LOGP>
6.041269904

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.754494402716471

> <JCHEM_PKA_STRONGEST_BASIC>
-3.052548035070962

> <JCHEM_POLAR_SURFACE_AREA>
174.1

> <JCHEM_REFRACTIVITY>
182.33890000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5R,6R,7S,8R,9S,12S)-6-[(acetyloxy)methyl]-8-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-5,12-bis({[(2R)-2-methylbutanoyl]oxy})-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl furan-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.515   7.519   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.539   6.204   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.323   4.538   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.759   5.346   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.969   2.850   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.500   2.774   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       2.342   1.056   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.911  -0.474   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.681   0.158   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.439   1.588   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.343   1.882   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.071   2.156   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.166   1.005   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.336   3.862   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.874   3.935   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.580   5.303   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.748   6.599   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.210   6.526   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.504   5.157   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.034   1.662   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.143   3.005   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.857   4.516   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.111   5.411   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.416   6.064   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.404   7.245   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.585   8.550   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.092   8.174   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.987   6.638   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.812   0.238   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.397   1.250   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.802   0.060   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.704  -1.766   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.860  -1.559   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.074  -2.740   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.363   0.374   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.956   1.481   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.600   2.140   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.984   1.322   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.520   3.563   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.409   5.181   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.100   3.856   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.820   5.265   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.248  -0.893   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.606  -2.302   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.055  -2.444   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.635  -4.051   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       3.164  -3.904   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       3.041  -1.217   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.721  -2.253   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       0.320  -1.417   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.661  -2.727   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.273  -1.125   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   48                                                  
CONECT    9    8   10   50                                                  
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   29                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   24                                                       
CONECT   29   20   30   35   48                                             
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   29   36   43                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41                                                            
CONECT   43   35   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47   48                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   45    8   29   49                                             
CONECT   49   48   50                                                       
CONECT   50   49    9   51   52                                             
CONECT   51   50                                                            
CONECT   52   50                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₅₀O₁₃

Average Mass

726.8160 Da

Monoisotopic Mass

726.32514 Da

IUPAC Name

(1R,2R,5R,6R,7S,8R,9S,12S)-6-[(acetyloxy)methyl]-8-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-5,12-bis({[(2R)-2-methylbutanoyl]oxy})-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl furan-3-carboxylate

Traditional Name

(1R,2R,5R,6R,7S,8R,9S,12S)-6-[(acetyloxy)methyl]-8-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-5,12-bis({[(2R)-2-methylbutanoyl]oxy})-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl furan-3-carboxylate

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)C(=O)O[C@H]1[C@@H]2[C@@H](OC(=O)C3=CC=CC=C3)[C@@H](OC(=O)C3=COC=C3)[C@@]3(COC(C)=O)[C@@H](CC[C@@](C)(O)[C@]13OC2(C)C)OC(=O)[C@H](C)CC

InChI Identifier

InChI=1S/C39H50O13/c1-9-22(3)32(41)48-27-16-18-37(8,45)39-30(50-33(42)23(4)10-2)28(36(6,7)52-39)29(49-34(43)25-14-12-11-13-15-25)31(38(27,39)21-47-24(5)40)51-35(44)26-17-19-46-20-26/h11-15,17,19-20,22-23,27-31,45H,9-10,16,18,21H2,1-8H3/t22-,23?,27-,28+,29-,30+,31-,37-,38-,39-/m1/s1

InChI Key

JDBBOSXBGSMLEY-BYZRQLHNSA-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
Euonymus nanoides	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.04	ChemAxon
pKa (Strongest Acidic)	13.75	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	174.1 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	182.34 m³·mol⁻¹	ChemAxon
Polarizability	74.95 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

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2r,5r,6r,7s,8r,9s,12s)-6-[(acetyloxy)methyl]-8-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-5,12-bis({[(2r)-2-methylbutanoyl]oxy})-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate (NP0286745)

MOL for NP0286745 ((1r,2r,5r,6r,7s,8r,9s,12s)-6-[(acetyloxy)methyl]-8-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-5,12-bis({[(2r)-2-methylbutanoyl]oxy})-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate)

3D MOL for NP0286745 ((1r,2r,5r,6r,7s,8r,9s,12s)-6-[(acetyloxy)methyl]-8-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-5,12-bis({[(2r)-2-methylbutanoyl]oxy})-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate)

3D SDF for NP0286745 ((1r,2r,5r,6r,7s,8r,9s,12s)-6-[(acetyloxy)methyl]-8-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-5,12-bis({[(2r)-2-methylbutanoyl]oxy})-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate)

3D-SDF for NP0286745 ((1r,2r,5r,6r,7s,8r,9s,12s)-6-[(acetyloxy)methyl]-8-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-5,12-bis({[(2r)-2-methylbutanoyl]oxy})-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate)

PDB for NP0286745 ((1r,2r,5r,6r,7s,8r,9s,12s)-6-[(acetyloxy)methyl]-8-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-5,12-bis({[(2r)-2-methylbutanoyl]oxy})-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate)

3D PDB for NP0286745 ((1r,2r,5r,6r,7s,8r,9s,12s)-6-[(acetyloxy)methyl]-8-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-5,12-bis({[(2r)-2-methylbutanoyl]oxy})-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate)

SMILES for NP0286745 ((1r,2r,5r,6r,7s,8r,9s,12s)-6-[(acetyloxy)methyl]-8-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-5,12-bis({[(2r)-2-methylbutanoyl]oxy})-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate)

INCHI for NP0286745 ((1r,2r,5r,6r,7s,8r,9s,12s)-6-[(acetyloxy)methyl]-8-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-5,12-bis({[(2r)-2-methylbutanoyl]oxy})-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate)

Structure for NP0286745 ((1r,2r,5r,6r,7s,8r,9s,12s)-6-[(acetyloxy)methyl]-8-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-5,12-bis({[(2r)-2-methylbutanoyl]oxy})-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate)

3D Structure for NP0286745 ((1r,2r,5r,6r,7s,8r,9s,12s)-6-[(acetyloxy)methyl]-8-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-5,12-bis({[(2r)-2-methylbutanoyl]oxy})-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate)