NP-MRD: Showing NP-Card for [(4,4,6a,6b,11,11,14b-heptamethyl-8a-{[(trimethylsilyl)oxy]methyl}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]trimethylsilane (NP0227312)

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Record Information

Version

2.0

Created at

2022-09-06 06:36:00 UTC

Updated at

2022-09-06 06:36:00 UTC

NP-MRD ID

NP0227312

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(4,4,6a,6b,11,11,14b-heptamethyl-8a-{[(trimethylsilyl)oxy]methyl}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]trimethylsilane

Description

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

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062208362D          

 40 44  0  0  0  0            999 V2000
    0.4452   -3.0106    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
   -0.4733   -3.5409    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
   -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
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    5.2520   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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  1  0  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
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 21 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 20 37  1  0  0  0  0
 15 37  1  0  0  0  0
 37 38  1  0  0  0  0
 17 39  1  0  0  0  0
  6 39  1  0  0  0  0
 39 40  1  0  0  0  0
  2 40  1  0  0  0  0
M  END

     RDKit          3D

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   -5.0413   -0.1349   -0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3017    0.6213   -1.5413 Si  0  0  0  0  0  4  0  0  0  0  0  0
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 11 56  1  0
 11 57  1  0
 11 58  1  0
 12 59  1  0
 12 60  1  0
 12 61  1  0
 13 62  1  0
 13 63  1  0
 14 64  1  0
 14 65  1  0
 16 66  1  0
 16 67  1  0
 16 68  1  0
 18 69  1  0
 19 70  1  0
 19 71  1  0
 20 72  1  6
 22 73  1  0
 22 74  1  0
 22 75  1  0
 23 76  1  0
 23 77  1  0
 24 78  1  0
 24 79  1  0
 25 80  1  1
 28 81  1  0
 28 82  1  0
 28 83  1  0
 29 84  1  0
 29 85  1  0
 29 86  1  0
 30 87  1  0
 30 88  1  0
 30 89  1  0
 32 90  1  0
 32 91  1  0
 32 92  1  0
 33 93  1  0
 33 94  1  0
 33 95  1  0
 34 96  1  1
 35 97  1  0
 35 98  1  0
 36 99  1  0
 36100  1  0
 38101  1  0
 38102  1  0
 38103  1  0
 39104  1  6
 40105  1  0
 40106  1  0
M  END


  Mrv1652309062208362D          

 40 44  0  0  0  0            999 V2000
    0.4452   -3.0106    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
   -0.4733   -3.5409    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
   -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
    6.8522   -5.5341    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
    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  1  0  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
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  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
 21 23  1  0  0  0  0
 23 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
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 21 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
 20 37  1  0  0  0  0
 15 37  1  0  0  0  0
 37 38  1  0  0  0  0
 17 39  1  0  0  0  0
  6 39  1  0  0  0  0
 39 40  1  0  0  0  0
  2 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0227312

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C36H66O2Si2/c1-31(2)20-22-36(25-37-39(8,9)10)23-21-34(6)26(27(36)24-31)14-15-29-33(5)18-17-30(38-40(11,12)13)32(3,4)28(33)16-19-35(29,34)7/h14,27-30H,15-25H2,1-13H3

> <INCHI_KEY>
UUAGMUWFWZGYBW-UHFFFAOYSA-N

> <FORMULA>
C36H66O2Si2

> <MOLECULAR_WEIGHT>
587.092

> <EXACT_MASS>
586.460134435

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
71.98842042090645

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(4,4,6a,6b,11,11,14b-heptamethyl-8a-{[(trimethylsilyl)oxy]methyl}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]trimethylsilane

> <JCHEM_LOGP>
10.7538

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.647923876945008

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
165.93380000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(4,4,6a,6b,11,11,14b-heptamethyl-8a-{[(trimethylsilyl)oxy]methyl}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]trimethylsilane

> <JCHEM_VEBER_RULE>
1

$$$$

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       0.831  -5.620   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      -0.883  -6.610   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      -0.206 -11.137   0.000  0.00  0.00           O+0
HETATM    9 Si   UNK     0      -0.976 -12.471   0.000  0.00  0.00          Si+0
HETATM   10  C   UNK     0      -1.746 -13.805   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.357 -13.241   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.310 -11.701   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.874 -11.137   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.414 -11.137   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.184  -9.804   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.954 -11.137   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.184  -7.136   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.724  -7.136   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.494  -8.470   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.034  -8.470   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.264  -7.136   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.344  -7.136   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.114  -8.470   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      13.654  -8.470   0.000  0.00  0.00           O+0
HETATM   27 Si   UNK     0      14.424  -7.136   0.000  0.00  0.00          Si+0
HETATM   28  C   UNK     0      15.194  -5.803   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.757  -7.906   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.090  -6.366   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.344  -9.804   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.791 -10.330   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       9.804  -9.804   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.034 -11.137   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.494 -11.137   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.724  -9.804   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.885 -11.335   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.104  -7.136   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   40                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   13   39                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13    6   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   37                                             
CONECT   16   15                                                            
CONECT   17   15   18   39                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   37                                                  
CONECT   21   20   22   23   34                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27                                                            
CONECT   31   25   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31   21   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   20   15   38                                             
CONECT   38   37                                                            
CONECT   39   17    6   40                                                  
CONECT   40   39    2                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₆₆O₂Si₂

Average Mass

587.0920 Da

Monoisotopic Mass

586.46013 Da

IUPAC Name

[(4,4,6a,6b,11,11,14b-heptamethyl-8a-{[(trimethylsilyl)oxy]methyl}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]trimethylsilane

Traditional Name

[(4,4,6a,6b,11,11,14b-heptamethyl-8a-{[(trimethylsilyl)oxy]methyl}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]trimethylsilane

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C36H66O2Si2/c1-31(2)20-22-36(25-37-39(8,9)10)23-21-34(6)26(27(36)24-31)14-15-29-33(5)18-17-30(38-40(11,12)13)32(3,4)28(33)16-19-35(29,34)7/h14,27-30H,15-25H2,1-13H3

InChI Key

UUAGMUWFWZGYBW-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
Trialkylheterosilane
Silyl ether
Organoheterosilane
Organic metalloid salt
Organic oxygen compound
Hydrocarbon derivative
Organic salt
Organosilicon compound
Organooxygen 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	10.75	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	165.93 m³·mol⁻¹	ChemAxon
Polarizability	71.99 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

162943943

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(4,4,6a,6b,11,11,14b-heptamethyl-8a-{[(trimethylsilyl)oxy]methyl}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]trimethylsilane (NP0227312)

MOL for NP0227312 ([(4,4,6a,6b,11,11,14b-heptamethyl-8a-{[(trimethylsilyl)oxy]methyl}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]trimethylsilane)

3D MOL for NP0227312 ([(4,4,6a,6b,11,11,14b-heptamethyl-8a-{[(trimethylsilyl)oxy]methyl}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]trimethylsilane)

3D SDF for NP0227312 ([(4,4,6a,6b,11,11,14b-heptamethyl-8a-{[(trimethylsilyl)oxy]methyl}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]trimethylsilane)

3D-SDF for NP0227312 ([(4,4,6a,6b,11,11,14b-heptamethyl-8a-{[(trimethylsilyl)oxy]methyl}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]trimethylsilane)

PDB for NP0227312 ([(4,4,6a,6b,11,11,14b-heptamethyl-8a-{[(trimethylsilyl)oxy]methyl}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]trimethylsilane)

3D PDB for NP0227312 ([(4,4,6a,6b,11,11,14b-heptamethyl-8a-{[(trimethylsilyl)oxy]methyl}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]trimethylsilane)

SMILES for NP0227312 ([(4,4,6a,6b,11,11,14b-heptamethyl-8a-{[(trimethylsilyl)oxy]methyl}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]trimethylsilane)

INCHI for NP0227312 ([(4,4,6a,6b,11,11,14b-heptamethyl-8a-{[(trimethylsilyl)oxy]methyl}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]trimethylsilane)

Structure for NP0227312 ([(4,4,6a,6b,11,11,14b-heptamethyl-8a-{[(trimethylsilyl)oxy]methyl}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]trimethylsilane)

3D Structure for NP0227312 ([(4,4,6a,6b,11,11,14b-heptamethyl-8a-{[(trimethylsilyl)oxy]methyl}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]trimethylsilane)