NP-MRD: Showing NP-Card for multidione (NP0038578)

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Record Information

Version

1.0

Created at

2021-06-20 21:13:54 UTC

Updated at

2021-06-30 00:11:26 UTC

NP-MRD ID

NP0038578

Secondary Accession Numbers

None

Natural Product Identification

Common Name

multidione

Provided By

JEOL Database JEOL Logo

Description

multidione is found in Jatropha multifida. It was first documented in 2009 (Das, B., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123133D          

 51 52  0  0  0  0            999 V2000
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    2.0857    3.8447    0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 51 52  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306202123133D          

 51 52  0  0  0  0            999 V2000
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  6  7  1  0  0  0  0
 21  6  1  0  0  0  0
  7 21  1  0  0  0  0
  5  6  1  0  0  0  0
 18 16  1  0  0  0  0
 16 15  2  0  0  0  0
 14 13  2  0  0  0  0
  5  4  1  0  0  0  0
 16 17  1  0  0  0  0
  4  2  1  0  0  0  0
  2  1  1  0  0  0  0
 13 11  1  0  0  0  0
  2  3  2  0  0  0  0
 13 20  1  0  0  0  0
 18 19  1  0  0  0  0
 11  9  1  0  0  0  0
  9 10  1  0  0  0  0
 15 14  1  0  0  0  0
 21 22  1  6  0  0  0
 11 12  2  0  0  0  0
 21 23  1  0  0  0  0
 20 18  2  0  0  0  0
  6 31  1  6  0  0  0
  9  8  1  0  0  0  0
  7 32  1  6  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
 15 40  1  0  0  0  0
 14 39  1  0  0  0  0
 20 45  1  0  0  0  0
 17 41  1  0  0  0  0
  9 35  1  1  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038578

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1C([H])([H])[H])C(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]1([H])[C@]([H])(C([H])([H])C([H])([H])C(=O)C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O3/c1-12-10-15(7-9-18(12)22)19(23)13(2)11-17-16(20(17,4)5)8-6-14(3)21/h7,9-10,13,16-17,22H,6,8,11H2,1-5H3/t13-,16-,17+/m0/s1

> <INCHI_KEY>
XBFZOHMYMWZROB-RRQGHBQHSA-N

> <FORMULA>
C20H28O3

> <MOLECULAR_WEIGHT>
316.441

> <EXACT_MASS>
316.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.73148499842685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1S,3R)-3-[(2S)-3-(4-hydroxy-3-methylphenyl)-2-methyl-3-oxopropyl]-2,2-dimethylcyclopropyl]butan-2-one

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
4.469308451666667

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.983504129512106

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.133229803633306

> <JCHEM_PKA_STRONGEST_BASIC>
-6.91405645978782

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
92.6235

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1S,3R)-3-[(2S)-3-(4-hydroxy-3-methylphenyl)-2-methyl-3-oxopropyl]-2,2-dimethylcyclopropyl]butan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 51 52  0  0  0  0  0  0  0  0999 V2000
    2.4622    5.2943    0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0857    3.8447    0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5050    3.2349    1.4701 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740    3.1963   -0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773    1.7571   -0.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3804    1.1074   -2.1242 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6267   -0.0708   -2.7131 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3917   -0.6691   -2.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7052   -1.6815   -0.9775 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3534   -2.9584   -1.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5973   -2.0359   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2170   -3.0692   -0.5063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1765   -1.0851    0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204   -0.0880    1.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0214    0.7976    2.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3777    0.6759    2.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9731    1.5424    3.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1524   -0.3268    1.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6130   -0.4608    2.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5396   -1.2046    1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6144    1.2773   -3.4319 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4346    1.3814   -4.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3520    2.1028   -3.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9734    5.8888   -0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475    5.4006    0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1339    5.6533    1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487    3.7933   -1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5658    3.2268   -0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095    1.1743   -0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8940    1.7400   -0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4655    1.0485   -2.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246   -0.8485   -3.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1846   -1.1641   -2.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2676    0.1105   -1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4173   -1.2621   -0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4612   -3.7086   -0.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7509   -3.4043   -2.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523   -2.7573   -1.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    0.0299    1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4128    1.5744    2.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3082    2.1841    3.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1534    0.4365    1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7556   -0.6083    3.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0589   -1.3193    1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1319   -1.9866    0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7358    2.4198   -4.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8494    1.0418   -5.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3444    0.7731   -4.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3115    1.7167   -4.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5937    3.1428   -3.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2118    2.1160   -2.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  6  7  1  0
 21  6  1  0
  7 21  1  0
  5  6  1  0
 18 16  1  0
 16 15  2  0
 14 13  2  0
  5  4  1  0
 16 17  1  0
  4  2  1  0
  2  1  1  0
 13 11  1  0
  2  3  2  0
 13 20  1  0
 18 19  1  0
 11  9  1  0
  9 10  1  0
 15 14  1  0
 21 22  1  6
 11 12  2  0
 21 23  1  0
 20 18  2  0
  6 31  1  6
  9  8  1  0
  7 32  1  6
  5 29  1  0
  5 30  1  0
 15 40  1  0
 14 39  1  0
 20 45  1  0
 17 41  1  0
  9 35  1  1
  8 33  1  0
  8 34  1  0
  4 27  1  0
  4 28  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 10 36  1  0
 10 37  1  0
 10 38  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  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       2.462   5.294   0.734  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.086   3.845   0.572  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.505   3.235   1.470  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.474   3.196  -0.745  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.977   1.757  -0.835  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.380   1.107  -2.124  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.627  -0.071  -2.713  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.392  -0.669  -2.094  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.705  -1.682  -0.978  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.353  -2.958  -1.525  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.597  -2.036  -0.252  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.217  -3.069  -0.506  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.177  -1.085   0.750  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.420  -0.088   1.372  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.021   0.798   2.271  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.378   0.676   2.561  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.973   1.542   3.433  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.152  -0.327   1.973  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.613  -0.461   2.292  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.540  -1.205   1.065  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.614   1.277  -3.432  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.435   1.381  -4.698  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.352   2.103  -3.490  0.00  0.00           C+0
HETATM   24  H   UNK     0       1.973   5.889  -0.042  0.00  0.00           H+0
HETATM   25  H   UNK     0       3.547   5.401   0.664  0.00  0.00           H+0
HETATM   26  H   UNK     0       2.134   5.653   1.714  0.00  0.00           H+0
HETATM   27  H   UNK     0       2.049   3.793  -1.559  0.00  0.00           H+0
HETATM   28  H   UNK     0       3.566   3.227  -0.832  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.410   1.174  -0.013  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.894   1.740  -0.687  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.466   1.048  -2.186  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.225  -0.849  -3.183  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.185  -1.164  -2.887  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.268   0.111  -1.702  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.417  -1.262  -0.262  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.461  -3.709  -0.734  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.751  -3.404  -2.324  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.352  -2.757  -1.924  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.641   0.030   1.189  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.413   1.574   2.727  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.308   2.184   3.734  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.153   0.437   1.973  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.756  -0.608   3.367  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.059  -1.319   1.778  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.132  -1.987   0.591  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.736   2.420  -4.871  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.849   1.042  -5.559  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.344   0.773  -4.650  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.312   1.717  -4.271  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.594   3.143  -3.735  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.212   2.116  -2.555  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2   27   28                                             
CONECT    5    6    4   29   30                                             
CONECT    6    7   21    5   31                                             
CONECT    7    8    6   21   32                                             
CONECT    8    7    9   33   34                                             
CONECT    9   11   10    8   35                                             
CONECT   10    9   36   37   38                                             
CONECT   11   13    9   12                                                  
CONECT   12   11                                                            
CONECT   13   14   11   20                                                  
CONECT   14   13   15   39                                                  
CONECT   15   16   14   40                                                  
CONECT   16   18   15   17                                                  
CONECT   17   16   41                                                       
CONECT   18   16   19   20                                                  
CONECT   19   18   42   43   44                                             
CONECT   20   13   18   45                                                  
CONECT   21    6    7   22   23                                             
CONECT   22   21   46   47   48                                             
CONECT   23   21   49   50   51                                             
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    4                                                            
CONECT   28    4                                                            
CONECT   29    5                                                            
CONECT   30    5                                                            
CONECT   31    6                                                            
CONECT   32    7                                                            
CONECT   33    8                                                            
CONECT   34    8                                                            
CONECT   35    9                                                            
CONECT   36   10                                                            
CONECT   37   10                                                            
CONECT   38   10                                                            
CONECT   39   14                                                            
CONECT   40   15                                                            
CONECT   41   17                                                            
CONECT   42   19                                                            
CONECT   43   19                                                            
CONECT   44   19                                                            
CONECT   45   20                                                            
CONECT   46   22                                                            
CONECT   47   22                                                            
CONECT   48   22                                                            
CONECT   49   23                                                            
CONECT   50   23                                                            
CONECT   51   23                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  104    0
END

RDKit          3D

51 52  0  0  0  0  0  0  0  0999 V2000
    2.4622    5.2943    0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0857    3.8447    0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5050    3.2349    1.4701 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740    3.1963   -0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773    1.7571   -0.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3804    1.1074   -2.1242 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6267   -0.0708   -2.7131 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3917   -0.6691   -2.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7052   -1.6815   -0.9775 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3534   -2.9584   -1.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5973   -2.0359   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2170   -3.0692   -0.5063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1765   -1.0851    0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204   -0.0880    1.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0214    0.7976    2.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3777    0.6759    2.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9731    1.5424    3.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1524   -0.3268    1.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6130   -0.4608    2.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5396   -1.2046    1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6144    1.2773   -3.4319 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4346    1.3814   -4.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3520    2.1028   -3.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9734    5.8888   -0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475    5.4006    0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1339    5.6533    1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487    3.7933   -1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5658    3.2268   -0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095    1.1743   -0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8940    1.7400   -0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4655    1.0485   -2.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246   -0.8485   -3.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1846   -1.1641   -2.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2676    0.1105   -1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4173   -1.2621   -0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4612   -3.7086   -0.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7509   -3.4043   -2.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523   -2.7573   -1.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    0.0299    1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4128    1.5744    2.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3082    2.1841    3.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1534    0.4365    1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7556   -0.6083    3.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0589   -1.3193    1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1319   -1.9866    0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7358    2.4198   -4.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8494    1.0418   -5.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3444    0.7731   -4.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3115    1.7167   -4.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5937    3.1428   -3.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2118    2.1160   -2.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  6  7  1  0
 21  6  1  0
  7 21  1  0
  5  6  1  0
 18 16  1  0
 16 15  2  0
 14 13  2  0
  5  4  1  0
 16 17  1  0
  4  2  1  0
  2  1  1  0
 13 11  1  0
  2  3  2  0
 13 20  1  0
 18 19  1  0
 11  9  1  0
  9 10  1  0
 15 14  1  0
 21 22  1  6
 11 12  2  0
 21 23  1  0
 20 18  2  0
  6 31  1  6
  9  8  1  0
  7 32  1  6
  5 29  1  0
  5 30  1  0
 15 40  1  0
 14 39  1  0
 20 45  1  0
 17 41  1  0
  9 35  1  1
  8 33  1  0
  8 34  1  0
  4 27  1  0
  4 28  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 10 36  1  0
 10 37  1  0
 10 38  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₀H₂₈O₃

Average Mass

316.4410 Da

Monoisotopic Mass

316.20384 Da

IUPAC Name

4-[(1S,3R)-3-[(2S)-3-(4-hydroxy-3-methylphenyl)-2-methyl-3-oxopropyl]-2,2-dimethylcyclopropyl]butan-2-one

Traditional Name

4-[(1S,3R)-3-[(2S)-3-(4-hydroxy-3-methylphenyl)-2-methyl-3-oxopropyl]-2,2-dimethylcyclopropyl]butan-2-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1C([H])([H])[H])C(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]1([H])[C@]([H])(C([H])([H])C([H])([H])C(=O)C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C20H28O3/c1-12-10-15(7-9-18(12)22)19(23)13(2)11-17-16(20(17,4)5)8-6-14(3)21/h7,9-10,13,16-17,22H,6,8,11H2,1-5H3/t13-,16-,17+/m0/s1

InChI Key

XBFZOHMYMWZROB-RRQGHBQHSA-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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Jatropha multifida	JEOL database	Das, B., et al, Tetrahedron Lett. 50, 4885 (2009)

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	4.48	ALOGPS
logP	4.47	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	8.13	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	92.62 m³·mol⁻¹	ChemAxon
Polarizability	36.73 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Das, B., et al. (2009). Das, B., et al, Tetrahedron Lett. 50, 4885 (2009). Tetrahedron Lett.

Showing NP-Card for multidione (NP0038578)

MOL for NP0038578 (multidione)

3D MOL for NP0038578 (multidione)

3D SDF for NP0038578 (multidione)

3D-SDF for NP0038578 (multidione)

PDB for NP0038578 (multidione)

3D PDB for NP0038578 (multidione)

SMILES for NP0038578 (multidione)

INCHI for NP0038578 (multidione)

Structure for NP0038578 (multidione)

3D Structure for NP0038578 (multidione)