NP-MRD: Showing NP-Card for methyl 2-[(1r,2s)-2-[(1ar,3r,3ar,4r,5r,6r,7as)-5-(acetyloxy)-3-(2-hydroxy-5-oxo-2h-furan-3-yl)-3a-methyl-7-methylidene-4-[(2-phenylacetyl)oxy]-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate (NP0263127)

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Record Information

Version

2.0

Created at

2022-09-08 06:12:38 UTC

Updated at

2022-09-08 06:12:38 UTC

NP-MRD ID

NP0263127

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-[(1r,2s)-2-[(1ar,3r,3ar,4r,5r,6r,7as)-5-(acetyloxy)-3-(2-hydroxy-5-oxo-2h-furan-3-yl)-3a-methyl-7-methylidene-4-[(2-phenylacetyl)oxy]-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate

Description

TURRAPUBESIN E belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. methyl 2-[(1r,2s)-2-[(1ar,3r,3ar,4r,5r,6r,7as)-5-(acetyloxy)-3-(2-hydroxy-5-oxo-2h-furan-3-yl)-3a-methyl-7-methylidene-4-[(2-phenylacetyl)oxy]-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate is found in Turraea pubescens. Based on a literature review very few articles have been published on TURRAPUBESIN E.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082208122D          

 48 53  0  0  1  0            999 V2000
    1.5231    2.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0147    1.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8343    1.6432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1623    2.4002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8508    1.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599    2.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1246    3.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6917    3.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4565    4.7724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4942    3.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5435    4.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3138    3.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295    2.9993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5319    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0991    3.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8638    4.1975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9015    3.2152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4687    3.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3258    0.9806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1454    1.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4734    1.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2930    1.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819    2.4945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9977    0.2236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4893   -0.4390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3089   -0.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6369    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8004   -1.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200   -0.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9480   -0.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7676   -0.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2591   -0.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9311   -1.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1115   -1.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1782    0.1292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5977   -0.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999   -0.5430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9626   -1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7497   -1.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7580   -2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4302   -2.8754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9759   -2.6599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844   -1.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6594   -2.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9128   -0.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046    0.5291    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0681    1.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6866    0.7918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  6  0  0  0
  4  6  1  6  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 24 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 37 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  1  0  0  0
 48 47  1  1  0  0  0
  2 48  1  0  0  0  0
 46 48  1  0  0  0  0
 35 48  1  0  0  0  0
M  END

     RDKit          3D

 90 95  0  0  0  0  0  0  0  0999 V2000
    1.3420   -3.4419   -0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7270   -2.3033   -0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8893   -1.4356    0.8894 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2631   -0.8789    1.1587 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1584   -0.4525    2.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597   -2.0818    1.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3055   -2.2636    0.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7918    0.2075    0.3343 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1783    1.4809    1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3437    1.4360    1.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2692   -0.5488    1.1506 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0006    0.7742    1.5343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076    1.4115    2.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854    2.8204    2.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2649    0.7736    3.3972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2925   -0.4025    0.0379 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.1927    1.9967   -0.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1456    2.0728    0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2891    3.3848   -0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7349    4.5118    0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9537    3.5256   -1.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5445   -1.7197   -0.6693 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.1589   -4.2146   -2.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2280   -0.6469   -1.9493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2212   -1.9430   -1.3820 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.2198   -0.8255    3.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9415   -1.0024    3.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3114   -0.7066   -2.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0435   -1.6676   -1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3470    2.0282    1.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1231    3.3067    1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  3
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 11 58  1  0
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  7 56  1  0
  6 55  1  0
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 19 69  1  1
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 36 81  1  0
 36 82  1  0
 36 83  1  0
 37 84  1  1
 45 88  1  0
 45 89  1  0
 46 90  1  6
  1 49  1  0
  1 50  1  0
 39 85  1  0
 43 86  1  6
 44 87  1  0
M  END


  Mrv1652309082208122D          

 48 53  0  0  1  0            999 V2000
    1.5231    2.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0147    1.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8343    1.6432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1623    2.4002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8508    1.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599    2.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1246    3.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6917    3.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4565    4.7724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4942    3.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5435    4.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3138    3.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295    2.9993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5319    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0991    3.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8638    4.1975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9015    3.2152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4687    3.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3258    0.9806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1454    1.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4734    1.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2930    1.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819    2.4945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9977    0.2236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4893   -0.4390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3089   -0.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6369    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8004   -1.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200   -0.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9480   -0.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7676   -0.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2591   -0.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9311   -1.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1115   -1.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1782    0.1292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5977   -0.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999   -0.5430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9626   -1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7497   -1.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7580   -2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4302   -2.8754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9759   -2.6599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844   -1.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6594   -2.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9128   -0.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046    0.5291    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0681    1.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6866    0.7918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  6  0  0  0
  4  6  1  6  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 24 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 37 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  1  0  0  0
 48 47  1  1  0  0  0
  2 48  1  0  0  0  0
 46 48  1  0  0  0  0
 35 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0263127

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C[C@H]1C(C)(C)C(=O)C=C[C@]1(C)[C@H]1[C@@H](OC(C)=O)[C@H](OC(=O)CC2=CC=CC=C2)[C@@]2(C)[C@@H](C[C@H]3O[C@@]23C1=C)C1=CC(=O)OC1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H42O11/c1-19-30(35(5)14-13-25(39)34(3,4)24(35)18-27(40)44-7)31(45-20(2)38)32(46-28(41)15-21-11-9-8-10-12-21)36(6)23(17-26-37(19,36)48-26)22-16-29(42)47-33(22)43/h8-14,16,23-24,26,30-33,43H,1,15,17-18H2,2-7H3/t23-,24-,26+,30+,31+,32-,33?,35-,36+,37+/m0/s1

> <INCHI_KEY>
OHQWQSGCWXQCSF-AAUQHIRQSA-N

> <FORMULA>
C37H42O11

> <MOLECULAR_WEIGHT>
662.732

> <EXACT_MASS>
662.272712172

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
66.38926622344572

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[(1R,2S)-2-[(R,1bR,2R,3R,4R,5aS,5bR)-3-(acetyloxy)--(2-hydroxy-5-oxo-2,5-dihydrofuran-3-yl)-1b-methyl-5-methylidene-2-[(2-phenylacetyl)oxy]-octahydroindeno[1,7a-b]oxiren-4-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate

> <JCHEM_LOGP>
4.047339956333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.783083121931782

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.925414228909559

> <JCHEM_PKA_STRONGEST_BASIC>
-4.202133721538094

> <JCHEM_POLAR_SURFACE_AREA>
155.03000000000003

> <JCHEM_REFRACTIVITY>
170.02570000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl [(1R,2S)-2-[(R,1bR,2R,3R,4R,5aS,5bR)-3-(acetyloxy)--(2-hydroxy-5-oxo-2H-furan-3-yl)-1b-methyl-5-methylidene-2-[(2-phenylacetyl)oxy]-hexahydroindeno[1,7a-b]oxiren-4-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       2.843   4.128   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.761   2.891   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.291   3.067   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.903   4.480   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.188   3.632   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.405   4.838   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.966   6.314   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.025   7.432   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.585   8.908   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.522   7.075   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.615   8.612   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.052   7.251   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.962   5.599   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.460   5.241   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.518   6.359   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.079   7.835   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      11.016   6.002   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      12.075   7.120   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.208   1.830   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.738   2.007   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.350   3.420   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.880   3.596   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.433   4.656   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.596   0.417   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.513  -0.819   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.043  -0.643   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.656   0.770   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.961  -1.880   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.491  -1.704   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.103  -0.291   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.633  -0.115   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.550  -1.351   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.938  -2.764   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.408  -2.941   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.066   0.241   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.849  -1.085   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.173  -1.014   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.664  -2.473   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.133  -2.935   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.148  -4.475   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.403  -5.367   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       3.688  -4.965   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.771  -3.728   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.231  -3.744   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.704  -0.552   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.689   0.988   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.994   2.497   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       3.148   1.478   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   48                                                  
CONECT    3    2    4   19                                                  
CONECT    4    3    5    6   13                                             
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10    4   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17                                                            
CONECT   19    3   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   25   35                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   24   36   37   48                                             
CONECT   36   35                                                            
CONECT   37   35   38   45                                                  
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   38   44                                                  
CONECT   44   43                                                            
CONECT   45   37   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46   48                                                       
CONECT   48   47    2   46   35                                             
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₂O₁₁

Average Mass

662.7320 Da

Monoisotopic Mass

662.27271 Da

IUPAC Name

methyl 2-[(1R,2S)-2-[(R,1bR,2R,3R,4R,5aS,5bR)-3-(acetyloxy)--(2-hydroxy-5-oxo-2,5-dihydrofuran-3-yl)-1b-methyl-5-methylidene-2-[(2-phenylacetyl)oxy]-octahydroindeno[1,7a-b]oxiren-4-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate

Traditional Name

methyl [(1R,2S)-2-[(R,1bR,2R,3R,4R,5aS,5bR)-3-(acetyloxy)--(2-hydroxy-5-oxo-2H-furan-3-yl)-1b-methyl-5-methylidene-2-[(2-phenylacetyl)oxy]-hexahydroindeno[1,7a-b]oxiren-4-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate

CAS Registry Number

Not Available

SMILES

COC(=O)C[C@H]1C(C)(C)C(=O)C=C[C@]1(C)[C@H]1[C@@H](OC(C)=O)[C@H](OC(=O)CC2=CC=CC=C2)[C@@]2(C)[C@@H](C[C@H]3O[C@@]23C1=C)C1=CC(=O)OC1O

InChI Identifier

InChI=1S/C37H42O11/c1-19-30(35(5)14-13-25(39)34(3,4)24(35)18-27(40)44-7)31(45-20(2)38)32(46-28(41)15-21-11-9-8-10-12-21)36(6)23(17-26-37(19,36)48-26)22-16-29(42)47-33(22)43/h8-14,16,23-24,26,30-33,43H,1,15,17-18H2,2-7H3/t23-,24-,26+,30+,31+,32-,33?,35-,36+,37+/m0/s1

InChI Key

OHQWQSGCWXQCSF-AAUQHIRQSA-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
Turraea pubescens	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Cyclohexenone
Monocyclic benzene moiety
2-furanone
Oxane
Benzenoid
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carboxylic acid ester
Hemiacetal
Ketone
Lactone
Cyclic ketone
Oxacycle
Ether
Oxirane
Dialkyl ether
Organoheterocyclic compound
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organic oxygen compound
Organic oxide
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	4.05	ChemAxon
pKa (Strongest Acidic)	6.93	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	155.03 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	170.03 m³·mol⁻¹	ChemAxon
Polarizability	66.39 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30825516

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24180655

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 2-[(1r,2s)-2-[(1ar,3r,3ar,4r,5r,6r,7as)-5-(acetyloxy)-3-(2-hydroxy-5-oxo-2h-furan-3-yl)-3a-methyl-7-methylidene-4-[(2-phenylacetyl)oxy]-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate (NP0263127)

MOL for NP0263127 (methyl 2-[(1r,2s)-2-[(1ar,3r,3ar,4r,5r,6r,7as)-5-(acetyloxy)-3-(2-hydroxy-5-oxo-2h-furan-3-yl)-3a-methyl-7-methylidene-4-[(2-phenylacetyl)oxy]-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate)

3D MOL for NP0263127 (methyl 2-[(1r,2s)-2-[(1ar,3r,3ar,4r,5r,6r,7as)-5-(acetyloxy)-3-(2-hydroxy-5-oxo-2h-furan-3-yl)-3a-methyl-7-methylidene-4-[(2-phenylacetyl)oxy]-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate)

3D SDF for NP0263127 (methyl 2-[(1r,2s)-2-[(1ar,3r,3ar,4r,5r,6r,7as)-5-(acetyloxy)-3-(2-hydroxy-5-oxo-2h-furan-3-yl)-3a-methyl-7-methylidene-4-[(2-phenylacetyl)oxy]-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate)

3D-SDF for NP0263127 (methyl 2-[(1r,2s)-2-[(1ar,3r,3ar,4r,5r,6r,7as)-5-(acetyloxy)-3-(2-hydroxy-5-oxo-2h-furan-3-yl)-3a-methyl-7-methylidene-4-[(2-phenylacetyl)oxy]-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate)

PDB for NP0263127 (methyl 2-[(1r,2s)-2-[(1ar,3r,3ar,4r,5r,6r,7as)-5-(acetyloxy)-3-(2-hydroxy-5-oxo-2h-furan-3-yl)-3a-methyl-7-methylidene-4-[(2-phenylacetyl)oxy]-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate)

3D PDB for NP0263127 (methyl 2-[(1r,2s)-2-[(1ar,3r,3ar,4r,5r,6r,7as)-5-(acetyloxy)-3-(2-hydroxy-5-oxo-2h-furan-3-yl)-3a-methyl-7-methylidene-4-[(2-phenylacetyl)oxy]-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate)

SMILES for NP0263127 (methyl 2-[(1r,2s)-2-[(1ar,3r,3ar,4r,5r,6r,7as)-5-(acetyloxy)-3-(2-hydroxy-5-oxo-2h-furan-3-yl)-3a-methyl-7-methylidene-4-[(2-phenylacetyl)oxy]-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate)

INCHI for NP0263127 (methyl 2-[(1r,2s)-2-[(1ar,3r,3ar,4r,5r,6r,7as)-5-(acetyloxy)-3-(2-hydroxy-5-oxo-2h-furan-3-yl)-3a-methyl-7-methylidene-4-[(2-phenylacetyl)oxy]-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate)

Structure for NP0263127 (methyl 2-[(1r,2s)-2-[(1ar,3r,3ar,4r,5r,6r,7as)-5-(acetyloxy)-3-(2-hydroxy-5-oxo-2h-furan-3-yl)-3a-methyl-7-methylidene-4-[(2-phenylacetyl)oxy]-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate)

3D Structure for NP0263127 (methyl 2-[(1r,2s)-2-[(1ar,3r,3ar,4r,5r,6r,7as)-5-(acetyloxy)-3-(2-hydroxy-5-oxo-2h-furan-3-yl)-3a-methyl-7-methylidene-4-[(2-phenylacetyl)oxy]-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate)