NP-MRD: Showing NP-Card for 4-hydroxy-9a,11a-dimethyl-7-oxo-1-(1-{5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl acetate (NP0231320)

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Record Information

Version

2.0

Created at

2022-09-06 12:07:32 UTC

Updated at

2022-09-06 12:07:32 UTC

NP-MRD ID

NP0231320

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-hydroxy-9a,11a-dimethyl-7-oxo-1-(1-{5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl acetate

Description

9-Hydroxy-2,15-dimethyl-5-oxo-14-(1-{5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]Octan-3-yl}ethyl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-6-en-3-yl acetate belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety. 9-Hydroxy-2,15-dimethyl-5-oxo-14-(1-{5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]Octan-3-yl}ethyl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-6-en-3-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533005011514062D          

 43 48  0  0  0  0            999 V2000
    0.9274   -6.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4051   -5.9690    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970   -5.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5112   -5.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1747   -4.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4665   -3.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884   -3.7153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4918   -2.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7201   -1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6483   -1.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229   -2.9007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0108   -2.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2421   -1.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8111   -2.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -3.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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  6 12  1  0  0  0  0
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  6 16  1  0  0  0  0
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 23 39  1  0  0  0  0
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 41 42  1  0  0  0  0
 19 42  1  0  0  0  0
 22 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END

     RDKit          3D

 93 98  0  0  0  0  0  0  0  0999 V2000
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    3.6011    0.3851    0.4368 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533005011514062D          

 43 48  0  0  0  0            999 V2000
    0.9274   -6.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4051   -5.9690    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970   -5.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5112   -5.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1747   -4.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4665   -3.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884   -3.7153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4918   -2.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7201   -1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6483   -1.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229   -2.9007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0108   -2.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2421   -1.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8111   -2.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -3.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7337   -0.1885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5807   -3.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1125   -4.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9246   -3.9728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8322   -4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  6 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  6 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 32 37  1  0  0  0  0
 27 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 23 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 19 42  1  0  0  0  0
 22 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0231320

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSC(=O)CC12OC(C)(C)C(C)(CC(O1)C(C)C1CCC3C4C(O)CC5=CC(=O)CC(OC(C)=O)C5(C)C4CCC13C)O2

> <INCHI_IDENTIFIER>
InChI=1S/C34H50O8S/c1-18(26-16-32(6)30(3,4)41-34(40-26,42-32)17-28(38)43-8)22-9-10-23-29-24(11-12-31(22,23)5)33(7)20(14-25(29)37)13-21(36)15-27(33)39-19(2)35/h13,18,22-27,29,37H,9-12,14-17H2,1-8H3

> <INCHI_KEY>
KUCBQRRCOMIUPW-UHFFFAOYSA-N

> <FORMULA>
C34H50O8S

> <MOLECULAR_WEIGHT>
618.83

> <EXACT_MASS>
618.322639744

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
68.32945174048085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-hydroxy-2,15-dimethyl-5-oxo-14-(1-{5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-3-yl acetate

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
4.926664408333332

> <ALOGPS_LOGS>
-5.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.993820659262813

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.747866023600302

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6352842621781588

> <JCHEM_POLAR_SURFACE_AREA>
108.36000000000001

> <JCHEM_REFRACTIVITY>
164.01479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.96e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-hydroxy-2,15-dimethyl-5-oxo-14-(1-{5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 01-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-MAY-15         0                                  
HETATM    1  C   UNK     0       1.731 -12.334   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       0.756 -11.142   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0       1.301  -9.702   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.821  -9.453   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.326  -8.510   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.871  -7.069   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.405  -6.935   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.785  -4.186   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.344  -3.642   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.210  -2.107   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.536  -5.415   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.020  -4.428   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.452  -2.962   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.514  -4.562   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.190  -5.954   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.836  -0.352   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      12.284  -6.510   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      13.277  -7.687   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      14.793  -7.416   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      12.753  -9.135   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   12   16                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   17                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10    6                                                       
CONECT   13   10   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13    6                                                       
CONECT   17    8   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   42                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   42                                                  
CONECT   23   22   24   39                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   37                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   32   27   38   39                                             
CONECT   38   37                                                            
CONECT   39   37   23   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   19   22   43                                             
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

View in JSmol

Synonyms

Value	Source
9-Hydroxy-2,15-dimethyl-5-oxo-14-(1-{5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)tetracyclo[8.7.0.0,.0,]heptadec-6-en-3-yl acetic acid	Generator
9-Hydroxy-2,15-dimethyl-5-oxo-14-(1-{5,6,6-trimethyl-1-[2-(methylsulphanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)tetracyclo[8.7.0.0,.0,]heptadec-6-en-3-yl acetate	Generator
9-Hydroxy-2,15-dimethyl-5-oxo-14-(1-{5,6,6-trimethyl-1-[2-(methylsulphanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)tetracyclo[8.7.0.0,.0,]heptadec-6-en-3-yl acetic acid	Generator
9-Hydroxy-2,15-dimethyl-5-oxo-14-(1-{5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-3-yl acetic acid	Generator
9-Hydroxy-2,15-dimethyl-5-oxo-14-(1-{5,6,6-trimethyl-1-[2-(methylsulphanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-3-yl acetate	Generator
9-Hydroxy-2,15-dimethyl-5-oxo-14-(1-{5,6,6-trimethyl-1-[2-(methylsulphanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-3-yl acetic acid	Generator

Chemical Formula

C₃₄H₅₀O₈S

Average Mass

618.8300 Da

Monoisotopic Mass

618.32264 Da

IUPAC Name

9-hydroxy-2,15-dimethyl-5-oxo-14-(1-{5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-3-yl acetate

Traditional Name

9-hydroxy-2,15-dimethyl-5-oxo-14-(1-{5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-3-yl acetate

CAS Registry Number

Not Available

SMILES

CSC(=O)CC12OC(C)(C)C(C)(CC(O1)C(C)C1CCC3C4C(O)CC5=CC(=O)CC(OC(C)=O)C5(C)C4CCC13C)O2

InChI Identifier

InChI=1S/C34H50O8S/c1-18(26-16-32(6)30(3,4)41-34(40-26,42-32)17-28(38)43-8)22-9-10-23-29-24(11-12-31(22,23)5)33(7)20(14-25(29)37)13-21(36)15-27(33)39-19(2)35/h13,18,22-27,29,37H,9-12,14-17H2,1-8H3

InChI Key

KUCBQRRCOMIUPW-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Pregnane steroids

Direct Parent

Gluco/mineralocorticoids, progestogins and derivatives

Alternative Parents

Substituents

Progestogin-skeleton
Steroid ester
3-oxo-delta-4-steroid
3-oxosteroid
7-hydroxysteroid
Hydroxysteroid
Oxosteroid
Delta-4-steroid
1,3-dioxepane
Cyclohexenone
Carboxylic acid orthoester
Dioxepane
Ortho ester
Meta-dioxane
Meta-dioxolane
Cyclic alcohol
Carboxylic acid ester
Carbothioic s-ester
Cyclic ketone
Thiocarboxylic acid ester
Secondary alcohol
Ketone
Orthocarboxylic acid derivative
Oxacycle
Sulfenyl compound
Carboxylic acid derivative
Thiocarboxylic acid or derivatives
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Organooxygen compound
Organosulfur compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.81	ALOGPS
logP	4.93	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	16.75	ChemAxon
pKa (Strongest Basic)	-0.64	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	108.36 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	164.01 m³·mol⁻¹	ChemAxon
Polarizability	68.33 Å³	ChemAxon
Number of Rings	6	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

14160318

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-hydroxy-9a,11a-dimethyl-7-oxo-1-(1-{5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl acetate (NP0231320)

MOL for NP0231320 (4-hydroxy-9a,11a-dimethyl-7-oxo-1-(1-{5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl acetate)

3D MOL for NP0231320 (4-hydroxy-9a,11a-dimethyl-7-oxo-1-(1-{5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl acetate)

3D SDF for NP0231320 (4-hydroxy-9a,11a-dimethyl-7-oxo-1-(1-{5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl acetate)

3D-SDF for NP0231320 (4-hydroxy-9a,11a-dimethyl-7-oxo-1-(1-{5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl acetate)

PDB for NP0231320 (4-hydroxy-9a,11a-dimethyl-7-oxo-1-(1-{5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl acetate)

3D PDB for NP0231320 (4-hydroxy-9a,11a-dimethyl-7-oxo-1-(1-{5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl acetate)

SMILES for NP0231320 (4-hydroxy-9a,11a-dimethyl-7-oxo-1-(1-{5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl acetate)

INCHI for NP0231320 (4-hydroxy-9a,11a-dimethyl-7-oxo-1-(1-{5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl acetate)

Structure for NP0231320 (4-hydroxy-9a,11a-dimethyl-7-oxo-1-(1-{5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl acetate)

3D Structure for NP0231320 (4-hydroxy-9a,11a-dimethyl-7-oxo-1-(1-{5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl acetate)