NP-MRD: Showing NP-Card for 2,4,5-tris[(trimethylsilyl)oxy]-6-{[(trimethylsilyl)oxy]methyl}oxan-3-yl 2-[1-(trimethylsilyl)indol-3-yl]acetate (NP0233416)

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Record Information

Version

2.0

Created at

2022-09-06 15:00:22 UTC

Updated at

2022-09-06 15:00:22 UTC

NP-MRD ID

NP0233416

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,4,5-tris[(trimethylsilyl)oxy]-6-{[(trimethylsilyl)oxy]methyl}oxan-3-yl 2-[1-(trimethylsilyl)indol-3-yl]acetate

Description

2,4,5-Tris[(trimethylsilyl)oxy]-6-{[(trimethylsilyl)oxy]methyl}oxan-3-yl 2-[1-(trimethylsilyl)-1H-indol-3-yl]acetate belongs to the class of organic compounds known as indole-3-acetic acid derivatives. Indole-3-acetic acid derivatives are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of an indole. 2,4,5-tris[(trimethylsilyl)oxy]-6-{[(trimethylsilyl)oxy]methyl}oxan-3-yl 2-[1-(trimethylsilyl)indol-3-yl]acetate is found in Zea mays. 2,4,5-Tris[(trimethylsilyl)oxy]-6-{[(trimethylsilyl)oxy]methyl}oxan-3-yl 2-[1-(trimethylsilyl)-1H-indol-3-yl]acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161508022D          

 44 46  0  0  0  0            999 V2000
   -3.4482   -1.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7031   -2.3945    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4877   -2.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9185   -2.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9580   -3.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4060   -3.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -3.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441   -2.8361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371   -2.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822   -1.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8342   -1.2669    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2211   -0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4473   -1.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3863   -0.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -3.1062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752   -1.7084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6288    1.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992    0.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -4.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -4.6754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429   -5.4600    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7276   -5.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1583   -5.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0470   -4.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3020   -5.0184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1089   -5.1900    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2804   -4.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9374   -5.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9159   -5.3615    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
  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  0  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  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 20 28  1  0  0  0  0
 23 28  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 15 33  1  0  0  0  0
 33 34  1  0  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
  7 39  1  0  0  0  0
 39 40  1  0  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
   -6.3892    4.2453   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6043    3.1637   -1.4185 Si  0  0  0  0  0  4  0  0  0  0  0  0
   -6.8276    1.8697   -1.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2702    4.2362   -2.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1468    2.5658   -0.7580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190    1.4945   -1.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4110    0.9023   -1.0047 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1405   -0.1633   -1.8551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3433   -1.1348   -1.2842 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5831   -1.8507   -2.1778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7563   -3.5182   -2.1043 Si  0  0  0  0  0  4  0  0  0  0  0  0
   -1.7224   -4.1284   -0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4225   -0.7906   -0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0122    2.0383    2.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1978    2.7214   -0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0730    0.2012    0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4583   -0.9777   -2.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2175   -0.1196    0.9100 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4948    0.7268    1.7182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1905   -0.0685    3.1981 Si  0  0  0  0  0  4  0  0  0  0  0  0
   -0.5970   -1.9000    3.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 68  1  0
 19 69  1  0
 21 70  1  0
 28 80  1  0
 29 81  1  0
 30 82  1  0
 31 83  1  0
 24 71  1  0
 24 72  1  0
 24 73  1  0
 25 74  1  0
 25 75  1  0
 25 76  1  0
 26 77  1  0
 26 78  1  0
 26 79  1  0
 33 84  1  1
 36 85  1  0
 36 86  1  0
 36 87  1  0
 37 88  1  0
 37 89  1  0
 37 90  1  0
 38 91  1  0
 38 92  1  0
 38 93  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


  Mrv1533004161508022D          

 44 46  0  0  0  0            999 V2000
   -3.4482   -1.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7031   -2.3945    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4877   -2.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9185   -2.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9580   -3.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4060   -3.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -3.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441   -2.8361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371   -2.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822   -1.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8342   -1.2669    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2211   -0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4473   -1.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3863   -0.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -3.1062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752   -1.7084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.6288    1.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992    0.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -4.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -4.6754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429   -5.4600    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7276   -5.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1583   -5.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1979   -6.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0470   -4.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3020   -5.0184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1089   -5.1900    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2804   -4.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9374   -5.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9159   -5.3615    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
  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  0  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  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 20 28  1  0  0  0  0
 23 28  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 15 33  1  0  0  0  0
 33 34  1  0  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
  7 39  1  0  0  0  0
 39 40  1  0  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>
NP0233416

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC(=O)CC2=CN(C3=CC=CC=C23)[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C

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

> <INCHI_KEY>
XNWIAGFLIBXWND-UHFFFAOYSA-N

> <FORMULA>
C31H59NO7Si5

> <MOLECULAR_WEIGHT>
698.238

> <EXACT_MASS>
697.313785919

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
75.05852910272813

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4,5-tris[(trimethylsilyl)oxy]-6-{[(trimethylsilyl)oxy]methyl}oxan-3-yl 2-[1-(trimethylsilyl)-1H-indol-3-yl]acetate

> <ALOGPS_LOGP>
5.94

> <JCHEM_LOGP>
8.830700000000004

> <ALOGPS_LOGS>
-5.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3659455442754154

> <JCHEM_POLAR_SURFACE_AREA>
77.38000000000001

> <JCHEM_REFRACTIVITY>
163.33790000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.67e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4,5-tris[(trimethylsilyl)oxy]-6-{[(trimethylsilyl)oxy]methyl}oxan-3-yl 2-[1-(trimethylsilyl)indol-3-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -6.437  -3.005   0.000  0.00  0.00           C+0
HETATM    2 Si   UNK     0      -6.912  -4.470   0.000  0.00  0.00          Si+0
HETATM    3  C   UNK     0      -8.377  -3.994   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.448  -4.946   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -7.388  -5.934   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -6.358  -7.079   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.852  -6.759   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.376  -5.294   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.869  -4.974   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.393  -3.509   0.000  0.00  0.00           O+0
HETATM   11 Si   UNK     0      -3.424  -2.365   0.000  0.00  0.00          Si+0
HETATM   12  C   UNK     0      -2.279  -1.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.568  -3.395   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.454  -1.220   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.839  -6.118   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.333  -5.798   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.143  -4.334   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.887  -3.189   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   29 Si   UNK     0       1.650   1.408   0.000  0.00  0.00          Si+0
HETATM   30  C   UNK     0       1.174   2.872   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.114   1.884   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.185   0.932   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.315  -7.583   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.284  -8.727   0.000  0.00  0.00           O+0
HETATM   35 Si   UNK     0      -1.760 -10.192   0.000  0.00  0.00          Si+0
HETATM   36  C   UNK     0      -3.225  -9.716   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.296 -10.668   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.236 -11.657   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.821  -7.903   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.297  -9.368   0.000  0.00  0.00           O+0
HETATM   41 Si   UNK     0      -5.803  -9.688   0.000  0.00  0.00          Si+0
HETATM   42  C   UNK     0      -6.124  -8.182   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.483 -11.194   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.310 -10.008   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                                                       
CONECT    7    6    8   39                                                  
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   33                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   28                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   29                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   20   23                                                  
CONECT   29   22   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29                                                            
CONECT   33   15   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35                                                            
CONECT   39   33    7   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
2,4,5-Tris[(trimethylsilyl)oxy]-6-{[(trimethylsilyl)oxy]methyl}oxan-3-yl 2-[1-(trimethylsilyl)-1H-indol-3-yl]acetic acid	Generator

Chemical Formula

C₃₁H₅₉NO₇Si₅

Average Mass

698.2380 Da

Monoisotopic Mass

697.31379 Da

IUPAC Name

2,4,5-tris[(trimethylsilyl)oxy]-6-{[(trimethylsilyl)oxy]methyl}oxan-3-yl 2-[1-(trimethylsilyl)-1H-indol-3-yl]acetate

Traditional Name

2,4,5-tris[(trimethylsilyl)oxy]-6-{[(trimethylsilyl)oxy]methyl}oxan-3-yl 2-[1-(trimethylsilyl)indol-3-yl]acetate

CAS Registry Number

Not Available

SMILES

C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC(=O)CC2=CN(C3=CC=CC=C23)[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C

InChI Identifier

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

InChI Key

XNWIAGFLIBXWND-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
Zea mays	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indole-3-acetic acid derivatives. Indole-3-acetic acid derivatives are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of an indole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolyl carboxylic acids and derivatives

Direct Parent

Indole-3-acetic acid derivatives

Alternative Parents

Substituents

Indole-3-acetic acid derivative
3-alkylindole
Indole
Alkylarylsilane
Monosaccharide
Oxane
Substituted pyrrole
Benzenoid
Pyrrole
Trialkylheterosilane
Heteroaromatic compound
Carboxylic acid ester
Silyl ether
Carboxylic acid derivative
Oxacycle
Azacycle
Organic metalloid salt
N-silyl compound
Monocarboxylic acid or derivatives
Organoheterosilane
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Organosilicon compound
Organic salt
Organic oxide
Hydrocarbon derivative
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	5.94	ALOGPS
logP	8.83	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	77.38 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	163.34 m³·mol⁻¹	ChemAxon
Polarizability	75.06 Å³	ChemAxon
Number of Rings	3	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,4,5-tris[(trimethylsilyl)oxy]-6-{[(trimethylsilyl)oxy]methyl}oxan-3-yl 2-[1-(trimethylsilyl)indol-3-yl]acetate (NP0233416)

MOL for NP0233416 (2,4,5-tris[(trimethylsilyl)oxy]-6-{[(trimethylsilyl)oxy]methyl}oxan-3-yl 2-[1-(trimethylsilyl)indol-3-yl]acetate)

3D MOL for NP0233416 (2,4,5-tris[(trimethylsilyl)oxy]-6-{[(trimethylsilyl)oxy]methyl}oxan-3-yl 2-[1-(trimethylsilyl)indol-3-yl]acetate)

3D SDF for NP0233416 (2,4,5-tris[(trimethylsilyl)oxy]-6-{[(trimethylsilyl)oxy]methyl}oxan-3-yl 2-[1-(trimethylsilyl)indol-3-yl]acetate)

3D-SDF for NP0233416 (2,4,5-tris[(trimethylsilyl)oxy]-6-{[(trimethylsilyl)oxy]methyl}oxan-3-yl 2-[1-(trimethylsilyl)indol-3-yl]acetate)

PDB for NP0233416 (2,4,5-tris[(trimethylsilyl)oxy]-6-{[(trimethylsilyl)oxy]methyl}oxan-3-yl 2-[1-(trimethylsilyl)indol-3-yl]acetate)

3D PDB for NP0233416 (2,4,5-tris[(trimethylsilyl)oxy]-6-{[(trimethylsilyl)oxy]methyl}oxan-3-yl 2-[1-(trimethylsilyl)indol-3-yl]acetate)

SMILES for NP0233416 (2,4,5-tris[(trimethylsilyl)oxy]-6-{[(trimethylsilyl)oxy]methyl}oxan-3-yl 2-[1-(trimethylsilyl)indol-3-yl]acetate)

INCHI for NP0233416 (2,4,5-tris[(trimethylsilyl)oxy]-6-{[(trimethylsilyl)oxy]methyl}oxan-3-yl 2-[1-(trimethylsilyl)indol-3-yl]acetate)

Structure for NP0233416 (2,4,5-tris[(trimethylsilyl)oxy]-6-{[(trimethylsilyl)oxy]methyl}oxan-3-yl 2-[1-(trimethylsilyl)indol-3-yl]acetate)

3D Structure for NP0233416 (2,4,5-tris[(trimethylsilyl)oxy]-6-{[(trimethylsilyl)oxy]methyl}oxan-3-yl 2-[1-(trimethylsilyl)indol-3-yl]acetate)