NP-MRD: Showing NP-Card for methyl (6s,7s,16s)-6,7,16-tris[(trimethylsilyl)oxy]heptadecanoate (NP0224241)

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Record Information

Version

2.0

Created at

2022-09-06 02:33:24 UTC

Updated at

2022-09-06 02:33:24 UTC

NP-MRD ID

NP0224241

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (6s,7s,16s)-6,7,16-tris[(trimethylsilyl)oxy]heptadecanoate

Description

Methyl (6S,7S,16S)-6,7,16-tris[(trimethylsilyl)oxy]heptadecanoate belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. Based on a literature review very few articles have been published on methyl (6S,7S,16S)-6,7,16-tris[(trimethylsilyl)oxy]heptadecanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062204332D          

 35 34  0  0  1  0            999 V2000
   -3.4322    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5691    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    3.7934    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7138    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5552    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7302    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    0.9059    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    1.1566    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  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
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 15 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END

     RDKit          3D

 95 94  0  0  0  0  0  0  0  0999 V2000
   -7.0715    4.8771    1.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3080    3.6158    0.7629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9793    2.4349    1.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4671    2.5053    2.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2761    1.1489    0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0118   -0.0365    1.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6822   -0.3009    2.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4983   -0.6455    1.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7354    0.1060    0.3470 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3614    0.4367   -0.7871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9145    1.8012   -1.6476 Si  0  0  0  0  0  4  0  0  0  0  0  0
   -2.7258    2.9332   -0.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4443    2.8356   -2.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2455    1.2690   -3.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4964   -0.8236    0.0764 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3331   -0.1022   -0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1483   -1.0736   -0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9742   -0.2510   -1.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417    0.8624   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5820    1.6306   -1.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7839    0.7326   -1.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3152    0.1203   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4540   -0.8028   -0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7112   -0.3185   -0.8832 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6620    0.2196   -2.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7726   -1.2075   -0.7062 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0456   -0.7257    0.2353 Si  0  0  0  0  0  4  0  0  0  0  0  0
   10.7271   -0.9602   -0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8958    1.0728    0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0164   -1.7282    1.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8327   -1.9345   -0.6218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6026   -3.4263    0.1263 Si  0  0  0  0  0  4  0  0  0  0  0  0
   -4.1980   -4.4166    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2932   -4.4664   -0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1228   -3.3363    1.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6930    5.6601    0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3204    4.7824    2.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0147    5.1868    1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8497    1.1056   -0.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3985    1.2400    0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7939    0.0426    2.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4428   -0.9217    0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8495   -1.1936    2.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6957   -0.9250    2.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6708   -1.7330    0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2051    1.0150    0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6539    2.7942   -1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9466    3.9858   -1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8159    2.9425    0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3407    1.8316   -3.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2410    2.1424   -1.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5174    1.4540   -1.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5119   -0.4921    0.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5973    0.9758    0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7236   -1.2126    0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0100   -1.6714   -0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0311    0.5744   -0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8010   -0.1218   -2.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7250    1.3226   -2.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6291   -0.1133   -2.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4502   -1.0515    0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8131   -1.8977   -1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0582   -0.0863   -1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0310    1.2038    1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2972   -1.2466    2.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0473   -1.7251    2.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7398   -2.7609    1.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4750   -4.8600    0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0520   -3.7596   -0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3184   -4.2485   -0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2266   -4.1276   -1.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5318   -5.5358   -0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2672   -2.6647    2.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7371   -4.3617    2.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 19 20  1  0
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 22 23  1  0
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 27 30  1  0
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  1 36  1  0
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  5 39  1  0
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 35 95  1  0
M  END


  Mrv1652309062204332D          

 35 34  0  0  1  0            999 V2000
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   -2.7177    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0033    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5691    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    3.7934    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7138    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5552    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7302    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    0.9059    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    1.1566    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  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
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 15 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0224241

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CCCC[C@H](O[Si](C)(C)C)[C@H](CCCCCCCC[C@H](C)O[Si](C)(C)C)O[Si](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H60O5Si3/c1-24(30-33(3,4)5)20-16-14-12-13-15-17-21-25(31-34(6,7)8)26(32-35(9,10)11)22-18-19-23-27(28)29-2/h24-26H,12-23H2,1-11H3/t24-,25-,26-/m0/s1

> <INCHI_KEY>
VZFQQOXLVSMGOB-GSDHBNRESA-N

> <FORMULA>
C27H60O5Si3

> <MOLECULAR_WEIGHT>
549.027

> <EXACT_MASS>
548.374854637

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
65.40779056680644

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (6S,7S,16S)-6,7,16-tris[(trimethylsilyl)oxy]heptadecanoate

> <JCHEM_LOGP>
8.589000000000002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4897070737974176

> <JCHEM_POLAR_SURFACE_AREA>
53.99000000000001

> <JCHEM_REFRACTIVITY>
139.60890000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (6S,7S,16S)-6,7,16-tris[(trimethylsilyl)oxy]heptadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.407   4.001   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.073   4.771   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.739   4.001   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.739   2.461   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.406   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.072   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.262   4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.595   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.929   4.771   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.929   6.311   0.000  0.00  0.00           O+0
HETATM   11 Si   UNK     0       4.263   7.081   0.000  0.00  0.00          Si+0
HETATM   12  C   UNK     0       5.033   5.747   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.493   8.415   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.596   7.851   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.263   4.001   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.266   6.311   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      17.599   4.001   0.000  0.00  0.00           O+0
HETATM   27 Si   UNK     0      18.933   4.771   0.000  0.00  0.00          Si+0
HETATM   28  C   UNK     0      20.267   5.541   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      19.703   3.437   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.163   6.105   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.263   2.461   0.000  0.00  0.00           O+0
HETATM   32 Si   UNK     0       2.929   1.691   0.000  0.00  0.00          Si+0
HETATM   33  C   UNK     0       2.159   3.025   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.699   0.357   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.595   0.921   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11                                                            
CONECT   15    9   16   31                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27                                                            
CONECT   31   15   32                                                       
CONECT   32   31   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   68    0
END

View in JSmol

Synonyms

Value	Source
Methyl (6S,7S,16S)-6,7,16-tris[(trimethylsilyl)oxy]heptadecanoic acid	Generator

Chemical Formula

C₂₇H₆₀O₅Si₃

Average Mass

549.0270 Da

Monoisotopic Mass

548.37485 Da

IUPAC Name

methyl (6S,7S,16S)-6,7,16-tris[(trimethylsilyl)oxy]heptadecanoate

Traditional Name

methyl (6S,7S,16S)-6,7,16-tris[(trimethylsilyl)oxy]heptadecanoate

CAS Registry Number

Not Available

SMILES

COC(=O)CCCC[C@H](O[Si](C)(C)C)[C@H](CCCCCCCC[C@H](C)O[Si](C)(C)C)O[Si](C)(C)C

InChI Identifier

InChI=1S/C27H60O5Si3/c1-24(30-33(3,4)5)20-16-14-12-13-15-17-21-25(31-34(6,7)8)26(32-35(9,10)11)22-18-19-23-27(28)29-2/h24-26H,12-23H2,1-11H3/t24-,25-,26-/m0/s1

InChI Key

VZFQQOXLVSMGOB-GSDHBNRESA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid methyl esters

Alternative Parents

Substituents

Fatty acid methyl ester
Trialkylheterosilane
Methyl ester
Carboxylic acid ester
Silyl ether
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organoheterosilane
Organic metalloid salt
Organosilicon compound
Organooxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organic salt
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	8.59	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	53.99 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	139.61 m³·mol⁻¹	ChemAxon
Polarizability	65.41 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

162911043

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (6s,7s,16s)-6,7,16-tris[(trimethylsilyl)oxy]heptadecanoate (NP0224241)

MOL for NP0224241 (methyl (6s,7s,16s)-6,7,16-tris[(trimethylsilyl)oxy]heptadecanoate)

3D MOL for NP0224241 (methyl (6s,7s,16s)-6,7,16-tris[(trimethylsilyl)oxy]heptadecanoate)

3D SDF for NP0224241 (methyl (6s,7s,16s)-6,7,16-tris[(trimethylsilyl)oxy]heptadecanoate)

3D-SDF for NP0224241 (methyl (6s,7s,16s)-6,7,16-tris[(trimethylsilyl)oxy]heptadecanoate)

PDB for NP0224241 (methyl (6s,7s,16s)-6,7,16-tris[(trimethylsilyl)oxy]heptadecanoate)

3D PDB for NP0224241 (methyl (6s,7s,16s)-6,7,16-tris[(trimethylsilyl)oxy]heptadecanoate)

SMILES for NP0224241 (methyl (6s,7s,16s)-6,7,16-tris[(trimethylsilyl)oxy]heptadecanoate)

INCHI for NP0224241 (methyl (6s,7s,16s)-6,7,16-tris[(trimethylsilyl)oxy]heptadecanoate)

Structure for NP0224241 (methyl (6s,7s,16s)-6,7,16-tris[(trimethylsilyl)oxy]heptadecanoate)

3D Structure for NP0224241 (methyl (6s,7s,16s)-6,7,16-tris[(trimethylsilyl)oxy]heptadecanoate)