NP-MRD: Showing NP-Card for [1-(trimethylsilyl)indol-3-yl]methyl 2-[(2r,3r,4s,5r,6r)-3,4,5,6-tetrakis[(trimethylsilyl)oxy]oxan-2-yl]acetate (NP0207461)

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Record Information

Version

2.0

Created at

2022-09-05 04:05:02 UTC

Updated at

2022-09-05 04:05:02 UTC

NP-MRD ID

NP0207461

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[1-(trimethylsilyl)indol-3-yl]methyl 2-[(2r,3r,4s,5r,6r)-3,4,5,6-tetrakis[(trimethylsilyl)oxy]oxan-2-yl]acetate

Description

[1-(Trimethylsilyl)-1H-indol-3-yl]methyl 2-[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[(trimethylsilyl)oxy]oxan-2-yl]acetate belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. [1-(trimethylsilyl)indol-3-yl]methyl 2-[(2r,3r,4s,5r,6r)-3,4,5,6-tetrakis[(trimethylsilyl)oxy]oxan-2-yl]acetate is found in Zea mays. Based on a literature review very few articles have been published on [1-(trimethylsilyl)-1H-indol-3-yl]methyl 2-[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[(trimethylsilyl)oxy]oxan-2-yl]acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052206052D          

 44 46  0  0  1  0            999 V2000
   -0.7933   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0788   -0.8221    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4913   -0.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3337   -1.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6357   -0.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3501   -0.8221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0646   -0.4096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0646    0.4154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3501    0.8279    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    1.7626    1.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9376    0.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6357    1.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7791   -0.8221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4935   -0.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2080   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2080   -1.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9225   -0.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3514   -0.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4377    0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2446    0.5824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5802    1.3361    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    7.9157    2.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8265    1.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3339    1.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6571   -0.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4641   -0.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7190   -1.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1670   -1.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3600   -1.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1051   -0.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7791   -1.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0646   -2.0596    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0646   -2.8846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7791   -3.2971    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.3666   -4.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1916   -2.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4935   -3.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3501   -1.6471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6357   -2.0596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6357   -2.8846    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.6357   -3.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1893   -2.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4607   -2.8846    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
  2  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  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
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 19 31  1  0  0  0  0
 26 31  1  0  0  0  0
 13 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 33 39  1  0  0  0  0
  6 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
M  END

     RDKit          3D

103105  0  0  0  0  0  0  0  0999 V2000
   -2.0972    3.6285   -2.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1731    2.1051   -2.1350 Si  0  0  0  0  0  4  0  0  0  0  0  0
   -4.9573    2.7089   -2.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7241    1.1265   -3.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046    1.2694   -0.6808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2755    0.1300   -0.7185 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1186    0.2909    0.2955 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6420    1.5429    0.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9932    2.6315    1.3842 Si  0  0  0  0  0  4  0  0  0  0  0  0
   -0.1143    2.0691    2.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7843    2.8552    1.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2826    4.2990    0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1690   -0.8591    0.0563 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.9120    0.2921    0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2341    1.7272   -0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6706    0.4329   -0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0306    0.3992   -0.3930 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0310   -1.0976   -0.5145 Si  0  0  0  0  0  4  0  0  0  0  0  0
    8.5319   -1.0010    0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9626   -2.5174    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4699   -1.4279   -2.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4331    1.6676   -0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6943    2.2368   -0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8865    3.5994   -0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8045    4.4492   -0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5445    3.8958   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3504    2.5156   -0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8531   -2.0574    0.2902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1559   -1.9311    0.7164 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6521   -3.2591    0.7246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0864   -3.8024    2.2636 Si  0  0  0  0  0  4  0  0  0  0  0  0
   -4.7882   -3.1886    2.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8430   -3.3949    3.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1833   -5.6865    2.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0199   -1.1135   -0.2146 C   0  0  2  0  0  0  0  0  0  0  0  0
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 24 75  1  0
 24 76  1  0
 25 77  1  0
 25 78  1  0
 25 79  1  0
  7 55  1  1
 10 56  1  0
 10 57  1  0
 10 58  1  0
 11 59  1  0
 11 60  1  0
 11 61  1  0
 12 62  1  0
 12 63  1  0
 12 64  1  0
  6 54  1  6
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  4 53  1  0
 39 94  1  1
 42 95  1  0
 42 96  1  0
 42 97  1  0
 43 98  1  0
 43 99  1  0
 43100  1  0
 44101  1  0
 44102  1  0
 44103  1  0
M  END


  Mrv1652309052206052D          

 44 46  0  0  1  0            999 V2000
   -0.7933   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0788   -0.8221    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4913   -0.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3337   -1.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6357   -0.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3501   -0.8221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0646   -0.4096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0646    0.4154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3501    0.8279    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    1.7626    1.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9376    0.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6357    1.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7791   -0.8221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4935   -0.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2080   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2080   -1.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9225   -0.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3514   -0.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4377    0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2446    0.5824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5802    1.3361    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    7.9157    2.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8265    1.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3339    1.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6571   -0.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4641   -0.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7190   -1.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1670   -1.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3600   -1.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1051   -0.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7791   -1.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0646   -2.0596    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0646   -2.8846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7791   -3.2971    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.3666   -4.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1916   -2.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4935   -3.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3501   -1.6471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6357   -2.0596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6357   -2.8846    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.6357   -3.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1893   -2.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4607   -2.8846    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
  2  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  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
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 19 31  1  0  0  0  0
 26 31  1  0  0  0  0
 13 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 33 39  1  0  0  0  0
  6 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0207461

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[Si](C)(C)O[C@H]1O[C@H](CC(=O)OCC2=CN(C3=CC=CC=C23)[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C31H59NO7Si5/c1-40(2,3)32-21-23(24-18-16-17-19-25(24)32)22-34-27(33)20-26-28(36-41(4,5)6)29(37-42(7,8)9)30(38-43(10,11)12)31(35-26)39-44(13,14)15/h16-19,21,26,28-31H,20,22H2,1-15H3/t26-,28-,29+,30-,31-/m1/s1

> <INCHI_KEY>
DIMILTCIDYCFLW-OVFXHNNVSA-N

> <FORMULA>
C31H59NO7Si5

> <MOLECULAR_WEIGHT>
698.238

> <EXACT_MASS>
697.313785919

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
74.76450702002394

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[1-(trimethylsilyl)-1H-indol-3-yl]methyl 2-[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[(trimethylsilyl)oxy]oxan-2-yl]acetate

> <JCHEM_LOGP>
8.830700000000004

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.378299187868787

> <JCHEM_POLAR_SURFACE_AREA>
77.38000000000001

> <JCHEM_REFRACTIVITY>
163.33790000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[1-(trimethylsilyl)indol-3-yl]methyl [(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[(trimethylsilyl)oxy]oxan-2-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.481  -2.305   0.000  0.00  0.00           C+0
HETATM    2 Si   UNK     0      -0.147  -1.535   0.000  0.00  0.00          Si+0
HETATM    3  C   UNK     0      -0.917  -0.201   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.623  -2.868   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.187  -0.765   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.520  -1.535   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.854  -0.765   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.854   0.775   0.000  0.00  0.00           O+0
HETATM    9 Si   UNK     0       2.520   1.545   0.000  0.00  0.00          Si+0
HETATM   10  C   UNK     0       3.290   2.879   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.750   0.212   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.187   2.315   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.188  -1.535   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.521  -0.765   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.855  -1.535   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.855  -3.075   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       9.189  -0.765   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      10.522  -1.535   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.856  -0.765   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.017   0.767   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      13.523   1.087   0.000  0.00  0.00           N+0
HETATM   22 Si   UNK     0      14.150   2.494   0.000  0.00  0.00          Si+0
HETATM   23  C   UNK     0      14.776   3.901   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.743   3.120   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.557   1.868   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.293  -0.246   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.800  -0.567   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.276  -2.031   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.245  -3.176   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.739  -2.856   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.263  -1.391   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.188  -3.075   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.854  -3.845   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.854  -5.385   0.000  0.00  0.00           O+0
HETATM   35 Si   UNK     0       5.188  -6.155   0.000  0.00  0.00          Si+0
HETATM   36  C   UNK     0       4.418  -7.488   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.958  -4.821   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.521  -6.925   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.520  -3.075   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.187  -3.845   0.000  0.00  0.00           O+0
HETATM   41 Si   UNK     0       1.187  -5.385   0.000  0.00  0.00          Si+0
HETATM   42  C   UNK     0       1.187  -6.925   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.353  -5.385   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.727  -5.385   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7   39                                                  
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13    7   14   32                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   31                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26   21   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   19   26                                                  
CONECT   32   13   33                                                       
CONECT   33   32   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35                                                            
CONECT   39   33    6   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   41                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

View in JSmol

Synonyms

Value	Source
[1-(Trimethylsilyl)-1H-indol-3-yl]methyl 2-[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[(trimethylsilyl)oxy]oxan-2-yl]acetic acid	Generator

Chemical Formula

C₃₁H₅₉NO₇Si₅

Average Mass

698.2380 Da

Monoisotopic Mass

697.31379 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[Si](C)(C)O[C@H]1O[C@H](CC(=O)OCC2=CN(C3=CC=CC=C23)[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C

InChI Identifier

InChI=1S/C31H59NO7Si5/c1-40(2,3)32-21-23(24-18-16-17-19-25(24)32)22-34-27(33)20-26-28(36-41(4,5)6)29(37-42(7,8)9)30(38-43(10,11)12)31(35-26)39-44(13,14)15/h16-19,21,26,28-31H,20,22H2,1-15H3/t26-,28-,29+,30-,31-/m1/s1

InChI Key

DIMILTCIDYCFLW-OVFXHNNVSA-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
Zea mays	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

3-alkylindoles

Alternative Parents

Substituents

3-alkylindole
Alkylarylsilane
Substituted pyrrole
Benzenoid
Oxane
Monosaccharide
Pyrrole
Heteroaromatic compound
Trialkylheterosilane
Carboxylic acid ester
Silyl ether
Oxacycle
Azacycle
Organic metalloid salt
Carboxylic acid derivative
Monocarboxylic acid or derivatives
N-silyl compound
Organoheterosilane
Carbonyl group
Organosilicon compound
Organic salt
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
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

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

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METLIN ID

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PubChem Compound

163044653

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for [1-(trimethylsilyl)indol-3-yl]methyl 2-[(2r,3r,4s,5r,6r)-3,4,5,6-tetrakis[(trimethylsilyl)oxy]oxan-2-yl]acetate (NP0207461)

MOL for NP0207461 ([1-(trimethylsilyl)indol-3-yl]methyl 2-[(2r,3r,4s,5r,6r)-3,4,5,6-tetrakis[(trimethylsilyl)oxy]oxan-2-yl]acetate)

3D MOL for NP0207461 ([1-(trimethylsilyl)indol-3-yl]methyl 2-[(2r,3r,4s,5r,6r)-3,4,5,6-tetrakis[(trimethylsilyl)oxy]oxan-2-yl]acetate)

3D SDF for NP0207461 ([1-(trimethylsilyl)indol-3-yl]methyl 2-[(2r,3r,4s,5r,6r)-3,4,5,6-tetrakis[(trimethylsilyl)oxy]oxan-2-yl]acetate)

3D-SDF for NP0207461 ([1-(trimethylsilyl)indol-3-yl]methyl 2-[(2r,3r,4s,5r,6r)-3,4,5,6-tetrakis[(trimethylsilyl)oxy]oxan-2-yl]acetate)

PDB for NP0207461 ([1-(trimethylsilyl)indol-3-yl]methyl 2-[(2r,3r,4s,5r,6r)-3,4,5,6-tetrakis[(trimethylsilyl)oxy]oxan-2-yl]acetate)

3D PDB for NP0207461 ([1-(trimethylsilyl)indol-3-yl]methyl 2-[(2r,3r,4s,5r,6r)-3,4,5,6-tetrakis[(trimethylsilyl)oxy]oxan-2-yl]acetate)

SMILES for NP0207461 ([1-(trimethylsilyl)indol-3-yl]methyl 2-[(2r,3r,4s,5r,6r)-3,4,5,6-tetrakis[(trimethylsilyl)oxy]oxan-2-yl]acetate)

INCHI for NP0207461 ([1-(trimethylsilyl)indol-3-yl]methyl 2-[(2r,3r,4s,5r,6r)-3,4,5,6-tetrakis[(trimethylsilyl)oxy]oxan-2-yl]acetate)

Structure for NP0207461 ([1-(trimethylsilyl)indol-3-yl]methyl 2-[(2r,3r,4s,5r,6r)-3,4,5,6-tetrakis[(trimethylsilyl)oxy]oxan-2-yl]acetate)

3D Structure for NP0207461 ([1-(trimethylsilyl)indol-3-yl]methyl 2-[(2r,3r,4s,5r,6r)-3,4,5,6-tetrakis[(trimethylsilyl)oxy]oxan-2-yl]acetate)