NP-MRD: Showing NP-Card for Dimethyl-2alpha,3beta-di-O-acetyl-19-nor-11-oxoolean-12-en-24,28-dioate (NP0041305)

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Record Information

Version

2.0

Created at

2021-06-20 23:15:00 UTC

Updated at

2021-06-30 00:15:44 UTC

NP-MRD ID

NP0041305

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dimethyl-2alpha,3beta-di-O-acetyl-19-nor-11-oxoolean-12-en-24,28-dioate

Provided By

JEOL Database JEOL Logo

Description

Dimethyl-2alpha,3beta-di-O-acetyl-19-nor-11-oxoolean-12-en-24,28-dioate is found in Diospyros decandra. Dimethyl-2alpha,3beta-di-O-acetyl-19-nor-11-oxoolean-12-en-24,28-dioate was first documented in 2012 (Sutthivaiyakit, S., et al.). Based on a literature review very few articles have been published on 2alpha,3beta-Diacetoxy-11-oxo-19-noroleanane-12-ene-24,28-dioic acid dimethyl ester.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101153D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306212101153D          

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 28 73  1  0  0  0  0
 35 77  1  0  0  0  0
 35 78  1  0  0  0  0
 35 79  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041305

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C2[C@]3([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C(=O)OC([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])[C@](C(=O)OC([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]2([H])C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H50O9/c1-19(36)43-23-18-31(5)24(34(8,28(39)41-9)27(23)44-20(2)37)11-12-33(7)26(31)22(38)17-21-25-30(3,4)13-15-35(25,29(40)42-10)16-14-32(21,33)6/h17,23-27H,11-16,18H2,1-10H3/t23-,24-,25-,26-,27+,31+,32-,33-,34-,35+/m1/s1

> <INCHI_KEY>
YDLJDKVBAOEYRO-JVINSVKZSA-N

> <FORMULA>
C35H50O9

> <MOLECULAR_WEIGHT>
614.776

> <EXACT_MASS>
614.34548319

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
67.25827803442954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,18-dimethyl (1R,2S,5S,9S,13R,14S,16R,17R,18R,19R)-16,17-bis(acetyloxy)-1,2,8,8,14,18-hexamethyl-12-oxopentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-10-ene-5,18-dicarboxylate

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
4.877587296000001

> <ALOGPS_LOGS>
-6.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.38780403207983

> <JCHEM_PKA_STRONGEST_BASIC>
-5.187154949802054

> <JCHEM_POLAR_SURFACE_AREA>
122.27000000000002

> <JCHEM_REFRACTIVITY>
160.58740000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.96e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,18-dimethyl (1R,2S,5S,9S,13R,14S,16R,17R,18R,19R)-16,17-bis(acetyloxy)-1,2,8,8,14,18-hexamethyl-12-oxopentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-10-ene-5,18-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 94 98  0  0  0  0  0  0  0  0999 V2000
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  1 47  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -6.649   1.468   0.364  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.448   1.710  -0.370  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.444   2.878  -1.071  0.00  0.00           C+0
HETATM    4  O   UNK     0      -6.369   3.681  -1.074  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.108   3.099  -1.798  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.374   3.997  -3.026  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.289   3.617  -4.020  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.207   2.086  -3.925  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.857   1.596  -4.467  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.302   1.455  -4.822  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.534   1.778  -2.410  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.479   1.029  -1.587  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.364  -0.298  -1.797  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.396  -1.168  -1.089  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.404  -2.365  -1.364  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.406  -0.512  -0.122  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.441  -1.520   0.777  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.466  -2.477   1.587  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.353  -2.378  -0.153  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.428  -3.219   0.553  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.246  -3.751  -0.523  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.759  -4.999  -0.367  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.552  -5.378  -1.580  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.617  -5.715   0.614  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.293  -2.357   1.495  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.229  -3.177   2.237  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.486  -3.325   1.745  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.279  -4.229   2.637  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.920  -2.802   0.729  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.471  -1.485   2.495  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.491  -0.530   3.179  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.828  -2.264   3.654  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.321  -1.720   4.630  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.860  -3.607   3.480  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.284  -4.367   4.544  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.402  -0.665   1.686  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.617   0.378   2.504  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.111   1.357   1.582  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.117   0.690   0.606  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.324   0.194   1.462  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.644   1.753  -0.517  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.460   2.451  -1.245  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.491   2.872   0.154  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.156   3.823  -0.834  0.00  0.00           C+0
HETATM   45  H   UNK     0      -7.507   1.409  -0.313  0.00  0.00           H+0
HETATM   46  H   UNK     0      -6.801   2.247   1.117  0.00  0.00           H+0
HETATM   47  H   UNK     0      -6.545   0.507   0.875  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.362   3.805  -3.462  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.337   5.065  -2.785  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.528   3.970  -5.029  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.339   4.080  -3.729  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.782   0.504  -4.442  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.728   1.901  -5.512  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.011   2.008  -3.917  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.264   0.361  -4.770  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.168   1.743  -5.871  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.310   1.763  -4.524  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.383   1.075  -2.444  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.978  -0.820  -2.525  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.348  -0.073  -0.788  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.015  -3.461   1.732  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.420  -2.671   1.089  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.699  -2.100   2.585  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.856  -1.721  -0.877  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.758  -3.064  -0.766  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.963  -4.054   1.084  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.397  -4.694  -1.698  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.911  -5.354  -2.465  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.938  -6.394  -1.458  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.868  -1.667   0.860  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.795  -5.207   2.700  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.372  -3.781   3.629  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.281  -4.363   2.218  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.958   0.140   2.448  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.034   0.091   3.956  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.290  -1.090   3.679  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.220  -4.131   4.648  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.818  -4.180   5.481  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.382  -5.426   4.294  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.006  -0.066   0.983  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.294   0.974   3.122  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.090  -0.090   3.195  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.617   2.107   2.201  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.665   1.894   1.027  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.713   0.990   2.106  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.155  -0.171   0.852  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.061  -0.606   2.149  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.112   3.096  -0.571  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.802   3.105  -2.051  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.234   1.744  -1.707  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.283   2.454   0.779  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.860   3.467   0.826  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.710   4.580  -0.262  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.390   4.385  -1.379  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5   11    6    3   44                                             
CONECT    6    5    7   48   49                                             
CONECT    7    6    8   50   51                                             
CONECT    8    7   11    9   10                                             
CONECT    9    8   52   53   54                                             
CONECT   10    8   55   56   57                                             
CONECT   11    5    8   58   12                                             
CONECT   12   13   41   11                                                  
CONECT   13   12   14   59                                                  
CONECT   14   15   16   13                                                  
CONECT   15   14                                                            
CONECT   16   17   39   14   60                                             
CONECT   17   16   19   36   18                                             
CONECT   18   17   61   62   63                                             
CONECT   19   17   20   64   65                                             
CONECT   20   21   25   19   66                                             
CONECT   21   20   22                                                       
CONECT   22   21   24   23                                                  
CONECT   23   22   67   68   69                                             
CONECT   24   22                                                            
CONECT   25   30   26   20   70                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27   71   72   73                                             
CONECT   29   27                                                            
CONECT   30   32   25   36   31                                             
CONECT   31   30   74   75   76                                             
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   77   78   79                                             
CONECT   36   37   30   17   80                                             
CONECT   37   36   38   81   82                                             
CONECT   38   37   39   83   84                                             
CONECT   39   40   41   38   16                                             
CONECT   40   39   85   86   87                                             
CONECT   41   39   42   12   43                                             
CONECT   42   41   88   89   90                                             
CONECT   43   41   44   91   92                                             
CONECT   44   43    5   93   94                                             
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    6                                                            
CONECT   49    6                                                            
CONECT   50    7                                                            
CONECT   51    7                                                            
CONECT   52    9                                                            
CONECT   53    9                                                            
CONECT   54    9                                                            
CONECT   55   10                                                            
CONECT   56   10                                                            
CONECT   57   10                                                            
CONECT   58   11                                                            
CONECT   59   13                                                            
CONECT   60   16                                                            
CONECT   61   18                                                            
CONECT   62   18                                                            
CONECT   63   18                                                            
CONECT   64   19                                                            
CONECT   65   19                                                            
CONECT   66   20                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   23                                                            
CONECT   70   25                                                            
CONECT   71   28                                                            
CONECT   72   28                                                            
CONECT   73   28                                                            
CONECT   74   31                                                            
CONECT   75   31                                                            
CONECT   76   31                                                            
CONECT   77   35                                                            
CONECT   78   35                                                            
CONECT   79   35                                                            
CONECT   80   36                                                            
CONECT   81   37                                                            
CONECT   82   37                                                            
CONECT   83   38                                                            
CONECT   84   38                                                            
CONECT   85   40                                                            
CONECT   86   40                                                            
CONECT   87   40                                                            
CONECT   88   42                                                            
CONECT   89   42                                                            
CONECT   90   42                                                            
CONECT   91   43                                                            
CONECT   92   43                                                            
CONECT   93   44                                                            
CONECT   94   44                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  196    0
END

RDKit          3D

94 98  0  0  0  0  0  0  0  0999 V2000
   -6.6495    1.4680    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4483    1.7101   -0.3700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4435    2.8775   -1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3686    3.6807   -1.0744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1084    3.0986   -1.7980 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3740    3.9971   -3.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2894    3.6171   -4.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2074    2.0864   -3.9254 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8575    1.5957   -4.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3022    1.4554   -4.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5340    1.7776   -2.4105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4789    1.0288   -1.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3642   -0.2975   -1.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3957   -1.1678   -1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042   -2.3647   -1.3643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4058   -0.5123   -0.1218 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.4857   -3.3245    1.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 50  1  0
  7 51  1  0
  9 52  1  0
  9 53  1  0
  9 54  1  0
 10 55  1  0
 10 56  1  0
 10 57  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 28 71  1  0
 28 72  1  0
 28 73  1  0
 35 77  1  0
 35 78  1  0
 35 79  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
M  END

View in JSmol

Synonyms

Value	Source
2a,3b-Diacetoxy-11-oxo-19-noroleanane-12-ene-24,28-dioate dimethyl ester	Generator
2a,3b-Diacetoxy-11-oxo-19-noroleanane-12-ene-24,28-dioic acid dimethyl ester	Generator
2alpha,3beta-Diacetoxy-11-oxo-19-noroleanane-12-ene-24,28-dioate dimethyl ester	Generator
2Α,3β-diacetoxy-11-oxo-19-noroleanane-12-ene-24,28-dioate dimethyl ester	Generator
2Α,3β-diacetoxy-11-oxo-19-noroleanane-12-ene-24,28-dioic acid dimethyl ester	Generator

Chemical Formula

C₃₅H₅₀O₉

Average Mass

614.7760 Da

Monoisotopic Mass

614.34548 Da

IUPAC Name

5,18-dimethyl (1R,2S,5S,9S,13R,14S,16R,17R,18R,19R)-16,17-bis(acetyloxy)-1,2,8,8,14,18-hexamethyl-12-oxopentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-10-ene-5,18-dicarboxylate

Traditional Name

5,18-dimethyl (1R,2S,5S,9S,13R,14S,16R,17R,18R,19R)-16,17-bis(acetyloxy)-1,2,8,8,14,18-hexamethyl-12-oxopentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-10-ene-5,18-dicarboxylate

CAS Registry Number

Not Available

SMILES

[H]C1=C2[C@]3([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C(=O)OC([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])[C@](C(=O)OC([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]2([H])C1=O

InChI Identifier

InChI=1S/C35H50O9/c1-19(36)43-23-18-31(5)24(34(8,28(39)41-9)27(23)44-20(2)37)11-12-33(7)26(31)22(38)17-21-25-30(3,4)13-15-35(25,29(40)42-10)16-14-32(21,33)6/h17,23-27H,11-16,18H2,1-10H3/t23-,24-,25-,26-,27+,31+,32-,33-,34-,35+/m1/s1

InChI Key

YDLJDKVBAOEYRO-JVINSVKZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Diospyros decandra	JEOL database	Sutthivaiyakit, S., et al, Tetrahedron Lett. 53, 1713 (2012)

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	4.08	ALOGPS
logP	4.88	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	18.39	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	122.27 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	160.59 m³·mol⁻¹	ChemAxon
Polarizability	67.26 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

101567395

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sutthivaiyakit, S., et al. (2012). Sutthivaiyakit, S., et al, Tetrahedron Lett. 53, 1713 (2012). Tetrahedron Lett.

Showing NP-Card for Dimethyl-2alpha,3beta-di-O-acetyl-19-nor-11-oxoolean-12-en-24,28-dioate (NP0041305)

MOL for NP0041305 (Dimethyl-2alpha,3beta-di-O-acetyl-19-nor-11-oxoolean-12-en-24,28-dioate)

3D MOL for NP0041305 (Dimethyl-2alpha,3beta-di-O-acetyl-19-nor-11-oxoolean-12-en-24,28-dioate)

3D SDF for NP0041305 (Dimethyl-2alpha,3beta-di-O-acetyl-19-nor-11-oxoolean-12-en-24,28-dioate)

3D-SDF for NP0041305 (Dimethyl-2alpha,3beta-di-O-acetyl-19-nor-11-oxoolean-12-en-24,28-dioate)

PDB for NP0041305 (Dimethyl-2alpha,3beta-di-O-acetyl-19-nor-11-oxoolean-12-en-24,28-dioate)

3D PDB for NP0041305 (Dimethyl-2alpha,3beta-di-O-acetyl-19-nor-11-oxoolean-12-en-24,28-dioate)

SMILES for NP0041305 (Dimethyl-2alpha,3beta-di-O-acetyl-19-nor-11-oxoolean-12-en-24,28-dioate)

INCHI for NP0041305 (Dimethyl-2alpha,3beta-di-O-acetyl-19-nor-11-oxoolean-12-en-24,28-dioate)

Structure for NP0041305 (Dimethyl-2alpha,3beta-di-O-acetyl-19-nor-11-oxoolean-12-en-24,28-dioate)

3D Structure for NP0041305 (Dimethyl-2alpha,3beta-di-O-acetyl-19-nor-11-oxoolean-12-en-24,28-dioate)