NP-MRD: Showing NP-Card for trimethylsilyl 2,2,6a,6b,9,12a-hexamethyl-10-[(trimethylsilyl)oxy]-9-{[(trimethylsilyl)oxy]methyl}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate (NP0154719)

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Record Information

Version

2.0

Created at

2022-09-02 11:40:09 UTC

Updated at

2022-09-02 11:40:09 UTC

NP-MRD ID

NP0154719

Secondary Accession Numbers

None

Natural Product Identification

Common Name

trimethylsilyl 2,2,6a,6b,9,12a-hexamethyl-10-[(trimethylsilyl)oxy]-9-{[(trimethylsilyl)oxy]methyl}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

Description

Trimethylsilyl 2,2,6a,6b,9,12a-hexamethyl-10-[(trimethylsilyl)oxy]-9-{[(trimethylsilyl)oxy]methyl}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. trimethylsilyl 2,2,6a,6b,9,12a-hexamethyl-10-[(trimethylsilyl)oxy]-9-{[(trimethylsilyl)oxy]methyl}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate is found in Chenopodium quinoa. Based on a literature review very few articles have been published on trimethylsilyl 2,2,6a,6b,9,12a-hexamethyl-10-[(trimethylsilyl)oxy]-9-{[(trimethylsilyl)oxy]methyl}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022213402D          

 46 50  0  0  0  0            999 V2000
   -0.4733   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -3.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -6.6809    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -7.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1395   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414   -4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   -3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955   -6.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4886   -7.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0529   -5.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5460   -6.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882   -6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.8230    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 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
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 32 40  1  0  0  0  0
 22 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 21 43  1  0  0  0  0
 16 43  1  0  0  0  0
 43 44  1  0  0  0  0
 18 45  1  0  0  0  0
  6 45  1  0  0  0  0
 45 46  1  0  0  0  0
  2 46  1  0  0  0  0
M  END

     RDKit          3D

118122  0  0  0  0  0  0  0  0999 V2000
    4.9947   -1.8500   -3.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2895   -1.2587   -2.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7052   -0.6981   -2.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3342   -2.3703   -1.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3290   -1.9608   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5816   -0.7122    0.3267 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4927    0.3158    0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3162    0.7681    2.1121 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5832    0.8612    0.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2631    1.2248    1.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3060   -0.9410   -0.7393 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7885   -1.1469   -0.9195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2795   -2.4934   -0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1289   -0.9721   -2.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6000   -1.1584   -2.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4634   -0.8137   -1.4619 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6632   -0.3063   -1.9952 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7370   -2.1167   -2.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4040   -0.0332   -0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6979   -2.4010   -0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2100    2.6037    2.2019 Si  0  0  0  0  0  4  0  0  0  0  0  0
   -6.5147    1.4550    2.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4618    0.0340   -0.2440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2148   -0.1363    1.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7392    0.2873    1.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0931    1.9422    1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2789    0.7837    2.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4767    1.6823   -0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5887   -2.9480   -0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7341    1.1672   -0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8528    1.8404    3.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1151    0.4433    2.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4008    1.5366    2.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6547    3.5476    4.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4176    2.2755    3.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4312    3.9546    3.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2492    5.0402    1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0867    4.0504    0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9436    4.3992    2.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8250    0.9156   -0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3498   -1.1731    1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7553    0.5014    1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7442    1.3249    1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5841    0.1949    2.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0337   -2.5734    1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6838   -2.3878    1.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4296   -1.4775    2.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7648    0.9806   -0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8030    0.7663   -2.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4327   -0.2389   -2.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 26 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 32 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  1
 18 45  1  0
 45 46  1  0
  6  7  1  1
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 46  2  1  0
 45  6  1  0
 43 16  1  0
 43 21  1  0
 40 22  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  0
  3 51  1  0
  3 52  1  0
  4 53  1  0
  4 54  1  0
  5 55  1  0
  5 56  1  0
 14 66  1  0
 14 67  1  0
 15 68  1  0
 15 69  1  0
 17 70  1  0
 17 71  1  0
 17 72  1  0
 19 73  1  0
 20 74  1  0
 20 75  1  0
 21 76  1  6
 23 77  1  0
 23 78  1  0
 23 79  1  0
 24 80  1  0
 24 81  1  0
 25 82  1  0
 25 83  1  0
 26 84  1  1
 29 85  1  0
 29 86  1  0
 29 87  1  0
 30 88  1  0
 30 89  1  0
 30 90  1  0
 31 91  1  0
 31 92  1  0
 31 93  1  0
 33 94  1  0
 33 95  1  0
 33 96  1  0
 34 97  1  0
 34 98  1  0
 37 99  1  0
 37100  1  0
 37101  1  0
 38102  1  0
 38103  1  0
 38104  1  0
 39105  1  0
 39106  1  0
 39107  1  0
 40108  1  6
 41109  1  0
 41110  1  0
 42111  1  0
 42112  1  0
 44113  1  0
 44114  1  0
 44115  1  0
 45116  1  1
 46117  1  0
 46118  1  0
 11 57  1  0
 11 58  1  0
 11 59  1  0
 12 60  1  0
 12 61  1  0
 12 62  1  0
 13 63  1  0
 13 64  1  0
 13 65  1  0
M  END


  Mrv1652309022213402D          

 46 50  0  0  0  0            999 V2000
   -0.4733   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -3.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -6.6809    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -7.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -3.8230    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414   -4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   -3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955   -6.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7707   -6.6288    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    7.4886   -7.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0529   -5.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5460   -6.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882   -6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.8230    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 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
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 32 40  1  0  0  0  0
 22 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 21 43  1  0  0  0  0
 16 43  1  0  0  0  0
 43 44  1  0  0  0  0
 18 45  1  0  0  0  0
  6 45  1  0  0  0  0
 45 46  1  0  0  0  0
  2 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0154719

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC34C)C2C1)C(=O)O[Si](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C39H72O4Si3/c1-34(2)22-24-39(33(40)43-46(13,14)15)25-23-37(5)28(29(39)26-34)16-17-31-35(3)20-19-32(42-45(10,11)12)36(4,27-41-44(7,8)9)30(35)18-21-38(31,37)6/h16,29-32H,17-27H2,1-15H3

> <INCHI_KEY>
HUKXXXJMJPMTML-UHFFFAOYSA-N

> <FORMULA>
C39H72O4Si3

> <MOLECULAR_WEIGHT>
689.256

> <EXACT_MASS>
688.473840403

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
81.04911076966971

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethylsilyl 2,2,6a,6b,9,12a-hexamethyl-10-[(trimethylsilyl)oxy]-9-{[(trimethylsilyl)oxy]methyl}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
8.96

> <JCHEM_LOGP>
11.474499999999999

> <ALOGPS_LOGS>
-7.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648313647613444

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
184.06370000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.52e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethylsilyl 2,2,6a,6b,9,12a-hexamethyl-10-[(trimethylsilyl)oxy]-9-{[(trimethylsilyl)oxy]methyl}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.883  -6.610   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.564  -7.136   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.831  -5.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.206  -8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.564  -9.804   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.104  -9.804   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334 -11.137   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.104 -12.471   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -0.206 -11.137   0.000  0.00  0.00           O+0
HETATM   10 Si   UNK     0      -0.976 -12.471   0.000  0.00  0.00          Si+0
HETATM   11  C   UNK     0      -1.746 -13.805   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.357 -13.241   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.310 -11.701   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.874 -11.137   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.414 -11.137   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.184  -9.804   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.954 -11.137   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.184  -7.136   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.724  -7.136   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.494  -8.470   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.034  -8.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.264  -7.136   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.344  -7.136   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.114  -8.470   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      13.654  -8.470   0.000  0.00  0.00           O+0
HETATM   28 Si   UNK     0      14.424  -7.136   0.000  0.00  0.00          Si+0
HETATM   29  C   UNK     0      15.194  -5.803   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.757  -7.906   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.090  -6.366   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.344  -9.804   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.076 -11.320   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.791 -10.330   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      13.058 -11.847   0.000  0.00  0.00           O+0
HETATM   36 Si   UNK     0      14.505 -12.374   0.000  0.00  0.00          Si+0
HETATM   37  C   UNK     0      13.979 -13.821   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.032 -10.927   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.952 -12.900   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.804  -9.804   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.034 -11.137   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.494 -11.137   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.724  -9.804   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.885 -11.335   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.104  -7.136   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   46                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   14   45                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
CONECT   14    6   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   43                                             
CONECT   17   16                                                            
CONECT   18   16   19   45                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   43                                                  
CONECT   22   21   23   24   40                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28                                                            
CONECT   32   26   33   34   40                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36                                                            
CONECT   40   32   22   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   21   16   44                                             
CONECT   44   43                                                            
CONECT   45   18    6   46                                                  
CONECT   46   45    2                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

View in JSmol

Synonyms

Value	Source
Trimethylsilyl 2,2,6a,6b,9,12a-hexamethyl-10-[(trimethylsilyl)oxy]-9-{[(trimethylsilyl)oxy]methyl}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid	Generator

Chemical Formula

C₃₉H₇₂O₄Si₃

Average Mass

689.2560 Da

Monoisotopic Mass

688.47384 Da

IUPAC Name

trimethylsilyl 2,2,6a,6b,9,12a-hexamethyl-10-[(trimethylsilyl)oxy]-9-{[(trimethylsilyl)oxy]methyl}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

Traditional Name

trimethylsilyl 2,2,6a,6b,9,12a-hexamethyl-10-[(trimethylsilyl)oxy]-9-{[(trimethylsilyl)oxy]methyl}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

CAS Registry Number

Not Available

SMILES

CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC34C)C2C1)C(=O)O[Si](C)(C)C

InChI Identifier

InChI=1S/C39H72O4Si3/c1-34(2)22-24-39(33(40)43-46(13,14)15)25-23-37(5)28(29(39)26-34)16-17-31-35(3)20-19-32(42-45(10,11)12)36(4,27-41-44(7,8)9)30(35)18-21-38(31,37)6/h16,29-32H,17-27H2,1-15H3

InChI Key

HUKXXXJMJPMTML-UHFFFAOYSA-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
Chenopodium quinoa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroid
Trimethylsilyl ester
Trialkylheterosilane
Carboxylic acid salt
Silyl ether
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organoheterosilane
Organic metalloid salt
Organic oxide
Organooxygen compound
Carbonyl group
Organosilicon compound
Hydrocarbon derivative
Organic salt
Organic oxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	8.96	ALOGPS
logP	11.47	ChemAxon
logS	-7.7	ALOGPS
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.76 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	184.06 m³·mol⁻¹	ChemAxon
Polarizability	81.05 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163045546

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for trimethylsilyl 2,2,6a,6b,9,12a-hexamethyl-10-[(trimethylsilyl)oxy]-9-{[(trimethylsilyl)oxy]methyl}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate (NP0154719)

MOL for NP0154719 (trimethylsilyl 2,2,6a,6b,9,12a-hexamethyl-10-[(trimethylsilyl)oxy]-9-{[(trimethylsilyl)oxy]methyl}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

3D MOL for NP0154719 (trimethylsilyl 2,2,6a,6b,9,12a-hexamethyl-10-[(trimethylsilyl)oxy]-9-{[(trimethylsilyl)oxy]methyl}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

3D SDF for NP0154719 (trimethylsilyl 2,2,6a,6b,9,12a-hexamethyl-10-[(trimethylsilyl)oxy]-9-{[(trimethylsilyl)oxy]methyl}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

3D-SDF for NP0154719 (trimethylsilyl 2,2,6a,6b,9,12a-hexamethyl-10-[(trimethylsilyl)oxy]-9-{[(trimethylsilyl)oxy]methyl}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

PDB for NP0154719 (trimethylsilyl 2,2,6a,6b,9,12a-hexamethyl-10-[(trimethylsilyl)oxy]-9-{[(trimethylsilyl)oxy]methyl}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

3D PDB for NP0154719 (trimethylsilyl 2,2,6a,6b,9,12a-hexamethyl-10-[(trimethylsilyl)oxy]-9-{[(trimethylsilyl)oxy]methyl}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

SMILES for NP0154719 (trimethylsilyl 2,2,6a,6b,9,12a-hexamethyl-10-[(trimethylsilyl)oxy]-9-{[(trimethylsilyl)oxy]methyl}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

INCHI for NP0154719 (trimethylsilyl 2,2,6a,6b,9,12a-hexamethyl-10-[(trimethylsilyl)oxy]-9-{[(trimethylsilyl)oxy]methyl}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

Structure for NP0154719 (trimethylsilyl 2,2,6a,6b,9,12a-hexamethyl-10-[(trimethylsilyl)oxy]-9-{[(trimethylsilyl)oxy]methyl}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

3D Structure for NP0154719 (trimethylsilyl 2,2,6a,6b,9,12a-hexamethyl-10-[(trimethylsilyl)oxy]-9-{[(trimethylsilyl)oxy]methyl}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)