NP-MRD: Showing NP-Card for (1ar,3s,3ar,4r,5r,6r,7as)-6-[(2s,3r,4r)-2-[(acetyloxy)methyl]-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxo-3h-oxepin-4-yl]-5-(formyloxy)-3-(furan-3-yl)-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl (2r,3r)-2-hydroxy-3-methylpentanoate (NP0196223)

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Record Information

Version

2.0

Created at

2022-09-04 14:16:07 UTC

Updated at

2022-09-04 14:16:07 UTC

NP-MRD ID

NP0196223

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1ar,3s,3ar,4r,5r,6r,7as)-6-[(2s,3r,4r)-2-[(acetyloxy)methyl]-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxo-3h-oxepin-4-yl]-5-(formyloxy)-3-(furan-3-yl)-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl (2r,3r)-2-hydroxy-3-methylpentanoate

Description

MOMBASOL belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. (1ar,3s,3ar,4r,5r,6r,7as)-6-[(2s,3r,4r)-2-[(acetyloxy)methyl]-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxo-3h-oxepin-4-yl]-5-(formyloxy)-3-(furan-3-yl)-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl (2r,3r)-2-hydroxy-3-methylpentanoate is found in Guarea guidonia and Turraea mombassana. (1ar,3s,3ar,4r,5r,6r,7as)-6-[(2s,3r,4r)-2-[(acetyloxy)methyl]-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxo-3h-oxepin-4-yl]-5-(formyloxy)-3-(furan-3-yl)-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl (2r,3r)-2-hydroxy-3-methylpentanoate was first documented in 2011 (PMID: 21297313). Based on a literature review very few articles have been published on MOMBASOL.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042216162D          

 49 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
    3.8273    1.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513    2.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640    3.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2921    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7524    4.6609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0884    4.2524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534    3.7642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5644    3.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0815    4.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5899    5.1837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9180    5.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4264    6.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7375    6.0351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7863    2.9398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5433    2.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059    3.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1115    3.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9628    2.7753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6254    3.2668    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 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  2  0  0  0  0  0  0  0  0  0
    4.4724   -1.7641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200   -0.9128    0.0000 C   0  0  2  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
    6.1115   -1.5753    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
    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
    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
    0.9128   -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
 11 12  1  1  0  0  0
 11 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 11 18  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 28 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 41 45  2  0  0  0  0
 40 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  1  0  0  0
 49 48  1  1  0  0  0
  2 49  1  0  0  0  0
 47 49  1  0  0  0  0
 38 49  1  0  0  0  0
M  END

     RDKit          3D

 95 99  0  0  0  0  0  0  0  0999 V2000
    0.7689   -4.0057    0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4711   -2.7502   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0010   -1.5505    0.7704 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2878   -1.0095    0.2691 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3594   -2.0663    0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4838   -1.4048   -1.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0252   -0.9246   -2.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6973    0.3724   -2.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2798    0.5951   -3.4137 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7471    1.3310   -1.3037 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647    1.4452   -0.2524 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4507    1.5395   -0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0162    2.7713    0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2486    3.1443    0.8937 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4081    3.3569    0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6395    3.7546    0.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4286    3.2171   -1.0299 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7630    0.2796    0.7276 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8105    0.3810    1.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1376   -0.1288    1.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6252   -0.9405    2.4571 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9981    0.1893    0.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2783   -0.4020    0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2057   -0.7557    1.0504 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0420    0.1575    2.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    0.2287    3.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9361   -0.7739    3.6793 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3394    0.1668    0.6409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9393    1.3217    0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5630    1.8675   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0140    1.9260    1.0109 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.3123    2.1906    0.3488 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1850    0.9800    0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1994    2.9127   -0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0735   -2.8122   -2.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6398   -2.9896   -2.3163 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0359   -1.6382   -2.1567 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7163    1.6858   -0.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4235    2.4713   -1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
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 38 28  1  0
 18  4  1  0
 47 49  1  0
 42 41  1  0
 38 49  1  0
 37 83  1  0
 37 84  1  0
 37 85  1  0
 36 81  1  0
 36 82  1  0
 34 77  1  1
 35 78  1  0
 35 79  1  0
 35 80  1  0
 32 75  1  1
 33 76  1  0
 28 74  1  6
 24 72  1  1
 26 73  1  0
  3 52  1  1
  1 50  1  0
  1 51  1  0
 47 95  1  1
 46 93  1  0
 46 94  1  0
 40 89  1  6
 45 92  1  0
 43 91  1  0
 42 90  1  0
 39 86  1  0
 39 87  1  0
 39 88  1  0
  5 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  0
  7 57  1  0
 12 58  1  0
 12 59  1  0
 12 60  1  0
 13 61  1  0
 13 62  1  0
 16 63  1  0
 16 64  1  0
 16 65  1  0
 18 66  1  1
 19 67  1  0
 19 68  1  0
 23 69  1  0
 23 70  1  0
 23 71  1  0
M  END


  Mrv1652309042216162D          

 49 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
    3.8273    1.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513    2.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640    3.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2921    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7524    4.6609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0884    4.2524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534    3.7642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5644    3.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0815    4.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5899    5.1837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9180    5.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4264    6.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7375    6.0351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7863    2.9398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5433    2.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059    3.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1115    3.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9628    2.7753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6254    3.2668    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 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  2  0  0  0  0  0  0  0  0  0
    4.4724   -1.7641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200   -0.9128    0.0000 C   0  0  2  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
    6.1115   -1.5753    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
    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
    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
    0.9128   -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
 11 12  1  1  0  0  0
 11 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 11 18  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 28 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 41 45  2  0  0  0  0
 40 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  1  0  0  0
 49 48  1  1  0  0  0
  2 49  1  0  0  0  0
 47 49  1  0  0  0  0
 38 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0196223

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)[C@@H](O)C(=O)O[C@H]1[C@H](OC=O)[C@@H](C(=C)[C@@]23O[C@@H]2C[C@@H](C2=COC=C2)[C@]13C)[C@@]1(C)C=CC(=O)O[C@](C)(COC(C)=O)[C@@H]1CC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C36H46O13/c1-9-19(2)29(41)32(42)47-31-30(46-18-37)28(20(3)36-25(48-36)14-23(35(31,36)7)22-11-13-44-16-22)33(5)12-10-26(39)49-34(6,17-45-21(4)38)24(33)15-27(40)43-8/h10-13,16,18-19,23-25,28-31,41H,3,9,14-15,17H2,1-2,4-8H3/t19-,23+,24-,25-,28-,29-,30-,31+,33+,34-,35-,36-/m1/s1

> <INCHI_KEY>
YRFRXISQCYTJMQ-XNHRFCQFSA-N

> <FORMULA>
C36H46O13

> <MOLECULAR_WEIGHT>
686.751

> <EXACT_MASS>
686.293841541

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
70.03326389185253

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(R,1bR,2R,3R,4R,5aS,5bR)-4-[(2S,3R,4R)-2-[(acetyloxy)methyl]-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxo-2,3,4,7-tetrahydrooxepin-4-yl]-3-(formyloxy)--(furan-3-yl)-1b-methyl-5-methylidene-octahydroindeno[1,7a-b]oxiren-2-yl (2R,3R)-2-hydroxy-3-methylpentanoate

> <JCHEM_LOGP>
3.313189309

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.48023283823581

> <JCHEM_PKA_STRONGEST_BASIC>
-2.859832248757205

> <JCHEM_POLAR_SURFACE_AREA>
177.4

> <JCHEM_REFRACTIVITY>
169.52169999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(R,1bR,2R,3R,4R,5aS,5bR)-4-[(2S,3R,4R)-2-[(acetyloxy)methyl]-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxo-3H-oxepin-4-yl]-3-(formyloxy)--(furan-3-yl)-1b-methyl-5-methylidene-hexahydroindeno[1,7a-b]oxiren-2-yl (2R,3R)-2-hydroxy-3-methylpentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-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       7.144   3.569   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.389   4.763   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.666   6.123   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.278   7.536   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.271   8.700   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       5.765   7.938   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.006   7.026   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.520   6.744   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.619   8.439   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.701   9.676   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       7.314  11.089   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.396  12.326   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.843  11.266   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.068   5.488   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.481   4.875   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.718   5.793   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.541   7.323   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      11.131   5.181   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      12.367   6.098   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.208   1.830   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.738   2.007   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.350   3.420   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.880   3.596   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.596   0.417   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.513  -0.819   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.043  -0.643   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.656   0.770   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       8.961  -1.880   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.348  -3.293   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      10.491  -1.704   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.103  -0.291   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.408  -2.941   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.938  -2.764   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.066   0.241   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.849  -1.085   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.173  -1.014   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.664  -2.473   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.133  -2.935   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.148  -4.475   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.688  -4.965   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.771  -3.728   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.704  -0.552   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.689   0.988   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       1.994   2.497   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       3.148   1.478   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   49                                                  
CONECT    3    2    4   24                                                  
CONECT    4    3    5    6   18                                             
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13   18                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   11    4   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22                                                            
CONECT   24    3   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   24   29   38                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36                                                            
CONECT   38   28   39   40   49                                             
CONECT   39   38                                                            
CONECT   40   38   41   46                                                  
CONECT   41   40   42   45                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   41                                                       
CONECT   46   40   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47   49                                                       
CONECT   49   48    2   47   38                                             
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₆O₁₃

Average Mass

686.7510 Da

Monoisotopic Mass

686.29384 Da

IUPAC Name

(R,1bR,2R,3R,4R,5aS,5bR)-4-[(2S,3R,4R)-2-[(acetyloxy)methyl]-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxo-2,3,4,7-tetrahydrooxepin-4-yl]-3-(formyloxy)--(furan-3-yl)-1b-methyl-5-methylidene-octahydroindeno[1,7a-b]oxiren-2-yl (2R,3R)-2-hydroxy-3-methylpentanoate

Traditional Name

(R,1bR,2R,3R,4R,5aS,5bR)-4-[(2S,3R,4R)-2-[(acetyloxy)methyl]-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxo-3H-oxepin-4-yl]-3-(formyloxy)--(furan-3-yl)-1b-methyl-5-methylidene-hexahydroindeno[1,7a-b]oxiren-2-yl (2R,3R)-2-hydroxy-3-methylpentanoate

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)[C@@H](O)C(=O)O[C@H]1[C@H](OC=O)[C@@H](C(=C)[C@@]23O[C@@H]2C[C@@H](C2=COC=C2)[C@]13C)[C@@]1(C)C=CC(=O)O[C@](C)(COC(C)=O)[C@@H]1CC(=O)OC

InChI Identifier

InChI=1S/C36H46O13/c1-9-19(2)29(41)32(42)47-31-30(46-18-37)28(20(3)36-25(48-36)14-23(35(31,36)7)22-11-13-44-16-22)33(5)12-10-26(39)49-34(6,17-45-21(4)38)24(33)15-27(40)43-8/h10-13,16,18-19,23-25,28-31,41H,3,9,14-15,17H2,1-2,4-8H3/t19-,23+,24-,25-,28-,29-,30-,31+,33+,34-,35-,36-/m1/s1

InChI Key

YRFRXISQCYTJMQ-XNHRFCQFSA-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
Guarea guidonia	LOTUS Database	35616633
Turraea mombassana	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
Fatty acid ester
Fatty acyl
Oxane
Monosaccharide
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Furan
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.31	ChemAxon
pKa (Strongest Acidic)	12.48	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	177.4 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	169.52 m³·mol⁻¹	ChemAxon
Polarizability	70.03 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

C00039783

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

101937079

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang Y, Wang JS, Luo J, Kong LY: Novel nortriterpenoids from Aphanamixis grandifolia. Chem Pharm Bull (Tokyo). 2011;59(2):282-6. doi: 10.1248/cpb.59.282. [PubMed:21297313 ]
LOTUS database [Link]

Showing NP-Card for (1ar,3s,3ar,4r,5r,6r,7as)-6-[(2s,3r,4r)-2-[(acetyloxy)methyl]-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxo-3h-oxepin-4-yl]-5-(formyloxy)-3-(furan-3-yl)-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl (2r,3r)-2-hydroxy-3-methylpentanoate (NP0196223)

MOL for NP0196223 ((1ar,3s,3ar,4r,5r,6r,7as)-6-[(2s,3r,4r)-2-[(acetyloxy)methyl]-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxo-3h-oxepin-4-yl]-5-(formyloxy)-3-(furan-3-yl)-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl (2r,3r)-2-hydroxy-3-methylpentanoate)

3D MOL for NP0196223 ((1ar,3s,3ar,4r,5r,6r,7as)-6-[(2s,3r,4r)-2-[(acetyloxy)methyl]-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxo-3h-oxepin-4-yl]-5-(formyloxy)-3-(furan-3-yl)-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl (2r,3r)-2-hydroxy-3-methylpentanoate)

3D SDF for NP0196223 ((1ar,3s,3ar,4r,5r,6r,7as)-6-[(2s,3r,4r)-2-[(acetyloxy)methyl]-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxo-3h-oxepin-4-yl]-5-(formyloxy)-3-(furan-3-yl)-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl (2r,3r)-2-hydroxy-3-methylpentanoate)

3D-SDF for NP0196223 ((1ar,3s,3ar,4r,5r,6r,7as)-6-[(2s,3r,4r)-2-[(acetyloxy)methyl]-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxo-3h-oxepin-4-yl]-5-(formyloxy)-3-(furan-3-yl)-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl (2r,3r)-2-hydroxy-3-methylpentanoate)

PDB for NP0196223 ((1ar,3s,3ar,4r,5r,6r,7as)-6-[(2s,3r,4r)-2-[(acetyloxy)methyl]-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxo-3h-oxepin-4-yl]-5-(formyloxy)-3-(furan-3-yl)-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl (2r,3r)-2-hydroxy-3-methylpentanoate)

3D PDB for NP0196223 ((1ar,3s,3ar,4r,5r,6r,7as)-6-[(2s,3r,4r)-2-[(acetyloxy)methyl]-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxo-3h-oxepin-4-yl]-5-(formyloxy)-3-(furan-3-yl)-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl (2r,3r)-2-hydroxy-3-methylpentanoate)

SMILES for NP0196223 ((1ar,3s,3ar,4r,5r,6r,7as)-6-[(2s,3r,4r)-2-[(acetyloxy)methyl]-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxo-3h-oxepin-4-yl]-5-(formyloxy)-3-(furan-3-yl)-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl (2r,3r)-2-hydroxy-3-methylpentanoate)

INCHI for NP0196223 ((1ar,3s,3ar,4r,5r,6r,7as)-6-[(2s,3r,4r)-2-[(acetyloxy)methyl]-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxo-3h-oxepin-4-yl]-5-(formyloxy)-3-(furan-3-yl)-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl (2r,3r)-2-hydroxy-3-methylpentanoate)

Structure for NP0196223 ((1ar,3s,3ar,4r,5r,6r,7as)-6-[(2s,3r,4r)-2-[(acetyloxy)methyl]-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxo-3h-oxepin-4-yl]-5-(formyloxy)-3-(furan-3-yl)-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl (2r,3r)-2-hydroxy-3-methylpentanoate)

3D Structure for NP0196223 ((1ar,3s,3ar,4r,5r,6r,7as)-6-[(2s,3r,4r)-2-[(acetyloxy)methyl]-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxo-3h-oxepin-4-yl]-5-(formyloxy)-3-(furan-3-yl)-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl (2r,3r)-2-hydroxy-3-methylpentanoate)