NP-MRD: Showing NP-Card for 6alpha-malonyloxy-ethyl ester manoyl oxide (NP0039356)

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Record Information

Version

2.0

Created at

2021-06-20 21:48:43 UTC

Updated at

2021-06-30 00:12:38 UTC

NP-MRD ID

NP0039356

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6alpha-malonyloxy-ethyl ester manoyl oxide

Provided By

JEOL Database JEOL Logo

Description

6alpha-malonyloxy-ethyl ester manoyl oxide is found in Stemodia trifoliata. 6alpha-malonyloxy-ethyl ester manoyl oxide was first documented in 2010 (da Silva, L. L. D., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123483D          

 70 72  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202123483D          

 70 72  0  0  0  0            999 V2000
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  3  2  1  6  0  0  0
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 26 65  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039356

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C([H])[C@@]1(O[C@]2(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])C(=O)OC([H])([H])C([H])([H])[H])[C@@]3([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]2([H])C([H])([H])C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H40O5/c1-8-23(5)14-11-18-24(6)13-10-12-22(3,4)21(24)17(16-25(18,7)30-23)29-20(27)15-19(26)28-9-2/h8,17-18,21H,1,9-16H2,2-7H3/t17-,18+,21-,23-,24+,25+/m0/s1

> <INCHI_KEY>
FILGVOQOQVKXAJ-KDONPDNMSA-N

> <FORMULA>
C25H40O5

> <MOLECULAR_WEIGHT>
420.59

> <EXACT_MASS>
420.287574388

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
48.15364355759978

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4aR,6S,6aS,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-dodecahydro-1H-naphtho[2,1-b]pyran-6-yl 1-ethyl propanedioate

> <ALOGPS_LOGP>
5.20

> <JCHEM_LOGP>
4.9530588253333345

> <ALOGPS_LOGS>
-6.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.142599679466825

> <JCHEM_PKA_STRONGEST_BASIC>
-4.235029269191182

> <JCHEM_POLAR_SURFACE_AREA>
61.83000000000001

> <JCHEM_REFRACTIVITY>
116.03499999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.21e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4aR,6S,6aS,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-octahydro-1H-naphtho[2,1-b]pyran-6-yl 1-ethyl propanedioate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 70 72  0  0  0  0  0  0  0  0999 V2000
    2.2734   -4.6830   -1.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1933   -4.0544   -1.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1110   -3.7334   -1.0862 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.7253   -2.9056    1.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9570   -1.6104    0.3939 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4906   -0.3790    1.2283 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4419    0.0868    2.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7676   -0.8219    1.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5417    0.3278    2.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9128    1.3886    1.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7200    1.9526    0.7923 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3665    2.8238   -0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8826    2.9105    1.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0582    2.0583   -1.7354 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0856    2.8969   -2.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709    2.9152   -1.8060 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2079    4.9361   -3.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7403    5.1355   -4.6864 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8059   -1.7551    0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4010   -1.1333   -0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6595   -0.0386    0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 30  1  0
  3 30  1  0
  8 10  1  0
  3  4  1  0
 28 27  1  0
 17 18  1  0
  7  8  1  0
  3  2  1  6
  8 16  1  0
  2  1  2  3
 16 17  1  0
 28 29  1  1
 17 27  1  0
 13 14  1  6
 28  7  1  0
 13 15  1  0
 16 13  1  0
 18 19  1  0
 13 12  1  0
 19 21  1  0
  6  7  1  0
 21 22  1  0
 10 11  1  0
 22 24  1  0
 22 23  2  0
  8  9  1  1
 19 20  2  0
  6  5  1  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  3  1  0
 16 57  1  6
 10 45  1  0
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  6 39  1  0
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  7 41  1  6
 17 58  1  1
 27 66  1  0
 27 67  1  0
 11 47  1  0
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  9 42  1  0
  9 43  1  0
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 12 49  1  0
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 21 59  1  0
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 25 61  1  0
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 26 63  1  0
 26 64  1  0
 26 65  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       2.273  -4.683  -1.309  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.193  -4.054  -1.795  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.111  -3.733  -1.086  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.191  -4.636  -1.706  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.124  -3.928   0.439  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.725  -2.906   1.197  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.957  -1.610   0.394  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.491  -0.379   1.228  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.442   0.087   2.270  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.768  -0.822   1.997  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.542   0.328   2.633  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.913   1.389   1.611  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.720   1.953   0.792  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.366   2.824  -0.318  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.883   2.910   1.659  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.888   0.751   0.187  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.665   1.122  -0.710  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.058   2.058  -1.735  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.086   2.897  -2.201  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.071   2.915  -1.806  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.646   3.749  -3.295  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.208   4.936  -3.602  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.740   5.136  -4.686  0.00  0.00           O+0
HETATM   24  O   UNK     0      -0.257   5.784  -2.537  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.073   6.943  -2.744  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.068   7.759  -1.467  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.129  -0.114  -1.449  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.231  -1.309  -0.552  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.585  -1.039   0.125  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.461  -2.396  -1.473  0.00  0.00           O+0
HETATM   31  H   UNK     0       2.328  -5.057  -0.294  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.142  -4.845  -1.941  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.231  -3.726  -2.834  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.248  -4.503  -2.794  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.183  -4.375  -1.318  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.007  -5.695  -1.496  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.181  -4.944   0.719  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.156  -3.833   0.799  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.697  -3.357   1.430  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.251  -2.718   2.164  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.793  -1.866  -0.276  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.897   0.517   3.165  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.174  -0.737   2.640  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.239   0.846   1.882  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.444  -1.349   1.311  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.509  -1.539   2.786  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.980   0.777   3.457  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.460  -0.070   3.082  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.644   0.947   0.919  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.438   2.204   2.125  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.651   3.514  -0.773  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.810   2.207  -1.106  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.167   3.453   0.092  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.005   3.278   1.118  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.473   3.789   1.946  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.542   2.460   2.591  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.605   0.274  -0.504  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.117   1.572  -0.092  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.733   3.136  -4.198  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.643   4.112  -3.026  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.664   7.540  -3.567  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.098   6.637  -2.983  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.680   8.659  -1.575  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.454   7.168  -0.630  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.047   8.055  -1.203  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.735   0.163  -2.069  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.879  -0.432  -2.189  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.806  -1.755   0.920  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.401  -1.133  -0.603  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.660  -0.039   0.554  0.00  0.00           H+0
CONECT    1    2   31   32                                                  
CONECT    2    3    1   33                                                  
CONECT    3   30    4    2    5                                             
CONECT    4    3   34   35   36                                             
CONECT    5    6    3   37   38                                             
CONECT    6    7    5   39   40                                             
CONECT    7    8   28    6   41                                             
CONECT    8   10    7   16    9                                             
CONECT    9    8   42   43   44                                             
CONECT   10    8   11   45   46                                             
CONECT   11   10   12   47   48                                             
CONECT   12   13   11   49   50                                             
CONECT   13   14   15   16   12                                             
CONECT   14   13   51   52   53                                             
CONECT   15   13   54   55   56                                             
CONECT   16    8   17   13   57                                             
CONECT   17   18   16   27   58                                             
CONECT   18   17   19                                                       
CONECT   19   18   21   20                                                  
CONECT   20   19                                                            
CONECT   21   19   22   59   60                                             
CONECT   22   21   24   23                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   61   62                                             
CONECT   26   25   63   64   65                                             
CONECT   27   28   17   66   67                                             
CONECT   28   30   27   29    7                                             
CONECT   29   28   68   69   70                                             
CONECT   30   28    3                                                       
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    2                                                            
CONECT   34    4                                                            
CONECT   35    4                                                            
CONECT   36    4                                                            
CONECT   37    5                                                            
CONECT   38    5                                                            
CONECT   39    6                                                            
CONECT   40    6                                                            
CONECT   41    7                                                            
CONECT   42    9                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   11                                                            
CONECT   49   12                                                            
CONECT   50   12                                                            
CONECT   51   14                                                            
CONECT   52   14                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   15                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   17                                                            
CONECT   59   21                                                            
CONECT   60   21                                                            
CONECT   61   25                                                            
CONECT   62   25                                                            
CONECT   63   26                                                            
CONECT   64   26                                                            
CONECT   65   26                                                            
CONECT   66   27                                                            
CONECT   67   27                                                            
CONECT   68   29                                                            
CONECT   69   29                                                            
CONECT   70   29                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  144    0
END

RDKit          3D

70 72  0  0  0  0  0  0  0  0999 V2000
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    1.1933   -4.0544   -1.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7676   -0.8219    1.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5417    0.3278    2.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9128    1.3886    1.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7200    1.9526    0.7923 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3665    2.8238   -0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8826    2.9105    1.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8882    0.7505    0.1865 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.6459    3.7491   -3.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4600   -0.0702    3.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 68  1  0
 29 69  1  0
 29 70  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 15 56  1  0
 21 59  1  0
 21 60  1  0
 25 61  1  0
 25 62  1  0
 26 63  1  0
 26 64  1  0
 26 65  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₄₀O₅

Average Mass

420.5900 Da

Monoisotopic Mass

420.28757 Da

IUPAC Name

(3R,4aR,6S,6aS,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-dodecahydro-1H-naphtho[2,1-b]pyran-6-yl 1-ethyl propanedioate

Traditional Name

(3R,4aR,6S,6aS,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-octahydro-1H-naphtho[2,1-b]pyran-6-yl 1-ethyl propanedioate

CAS Registry Number

Not Available

SMILES

[H]C([H])=C([H])[C@@]1(O[C@]2(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])C(=O)OC([H])([H])C([H])([H])[H])[C@@]3([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]2([H])C([H])([H])C1([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C25H40O5/c1-8-23(5)14-11-18-24(6)13-10-12-22(3,4)21(24)17(16-25(18,7)30-23)29-20(27)15-19(26)28-9-2/h8,17-18,21H,1,9-16H2,2-7H3/t17-,18+,21-,23-,24+,25+/m0/s1

InChI Key

FILGVOQOQVKXAJ-KDONPDNMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Stemodia trifoliata	JEOL database	da Silva, L. L. D., et al, Mag. Reson. Chem. 48, 486 (2010)

Chemical Taxonomy

Classification

Not classified

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	5.2	ALOGPS
logP	4.95	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	12.14	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	61.83 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	116.04 m³·mol⁻¹	ChemAxon
Polarizability	48.15 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

da Silva, L. L. D., et al. (2010). da Silva, L. L. D., et al, Mag. Reson. Chem. 48, 486 (2010). Mag. Reson. Chem..

Showing NP-Card for 6alpha-malonyloxy-ethyl ester manoyl oxide (NP0039356)

MOL for NP0039356 (6alpha-malonyloxy-ethyl ester manoyl oxide)

3D MOL for NP0039356 (6alpha-malonyloxy-ethyl ester manoyl oxide)

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3D-SDF for NP0039356 (6alpha-malonyloxy-ethyl ester manoyl oxide)

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3D PDB for NP0039356 (6alpha-malonyloxy-ethyl ester manoyl oxide)

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Structure for NP0039356 (6alpha-malonyloxy-ethyl ester manoyl oxide)

3D Structure for NP0039356 (6alpha-malonyloxy-ethyl ester manoyl oxide)