NP-MRD: Showing NP-Card for 1-(3-{1-[4-(acetyloxy)-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethyl}-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)-2-(methylsulfanyl)-2-oxoethyl acetate (NP0233372)

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Record Information

Version

2.0

Created at

2022-09-06 14:56:54 UTC

Updated at

2022-09-06 14:56:55 UTC

NP-MRD ID

NP0233372

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

1-(3-{1-[9-(Acetyloxy)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-3,6-dien-14-yl]ethyl}-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]Octan-1-yl)-2-(methylsulfanyl)-2-oxoethyl 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. 1-(3-{1-[4-(acetyloxy)-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethyl}-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)-2-(methylsulfanyl)-2-oxoethyl acetate is found in Petunia hybrida. 1-(3-{1-[9-(Acetyloxy)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-3,6-dien-14-yl]ethyl}-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]Octan-1-yl)-2-(methylsulfanyl)-2-oxoethyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251512032D          

 46 51  0  0  0  0            999 V2000
   -0.3948   -5.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0287   -5.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9569   -4.6334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7764   -5.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8482   -6.6259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1724   -7.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  7  8  2  0  0  0  0
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M  END

     RDKit          3D

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 44 92  1  0
 44 93  1  0
 45 94  1  0
 45 95  1  0
 45 96  1  0
 41 88  1  0
 41 89  1  0
 41 90  1  0
 39 86  1  0
 39 87  1  0
 12 54  1  6
 13 55  1  6
 14 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  1
 16 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 18 64  1  6
 19 65  1  1
 34 82  1  1
 33 80  1  0
 33 81  1  0
 31 79  1  0
 28 78  1  0
 27 77  1  0
 26 74  1  0
 26 75  1  0
 26 76  1  0
 20 66  1  1
 21 67  1  0
 21 68  1  0
 22 69  1  0
 22 70  1  0
 24 71  1  0
 24 72  1  0
 24 73  1  0
 37 83  1  0
 37 84  1  0
 37 85  1  0
M  END


  Mrv1533004251512032D          

 46 51  0  0  0  0            999 V2000
   -0.3948   -5.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529   -5.9284    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287   -5.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9569   -4.6334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7764   -5.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8482   -6.6259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1724   -7.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4247   -6.7503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2442   -7.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4522   -5.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3192   -4.5167    0.0000 O   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
    3.6962   -3.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1693   -4.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9835   -4.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2235   -4.7670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9359   -5.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7593   -5.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0690   -6.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1718   -5.7345    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
    1.7447   -3.0280    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
    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
    6.3292   -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
    4.7337   -0.1885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0140    0.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4822    1.2181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261    0.7326    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  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 10 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 10 20  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 27 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 23 41  1  0  0  0  0
 26 41  1  0  0  0  0
 41 42  1  0  0  0  0
 28 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0233372

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSC(=O)C(OC(C)=O)C12OC(C)(C)C(C)(CC(O1)C(C)C1CCC3C4C(CC5=CC(=O)C=CC5(C)C4CCC13C)OC(C)=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C36H50O9S/c1-19(28-18-35(8)32(4,5)44-36(43-28,45-35)30(31(40)46-9)42-21(3)38)24-10-11-25-29-26(13-15-34(24,25)7)33(6)14-12-23(39)16-22(33)17-27(29)41-20(2)37/h12,14,16,19,24-30H,10-11,13,15,17-18H2,1-9H3

> <INCHI_KEY>
FHOBLEQDEGWHJE-UHFFFAOYSA-N

> <FORMULA>
C36H50O9S

> <MOLECULAR_WEIGHT>
658.85

> <EXACT_MASS>
658.317554364

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
71.93579758991032

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3-{1-[9-(acetyloxy)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl]ethyl}-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)-2-(methylsulfanyl)-2-oxoethyl acetate

> <ALOGPS_LOGP>
4.77

> <JCHEM_LOGP>
5.725358454666665

> <ALOGPS_LOGS>
-6.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.72791673181738

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.608698155187515

> <JCHEM_PKA_STRONGEST_BASIC>
-4.044919660206133

> <JCHEM_POLAR_SURFACE_AREA>
114.43000000000004

> <JCHEM_REFRACTIVITY>
174.23630000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.14e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-{1-[9-(acetyloxy)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl]ethyl}-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)-2-(methylsulfanyl)-2-oxoethyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -0.737 -10.415   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       0.659 -11.066   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0       1.920 -10.183   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.786  -8.649   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.316 -10.834   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.450 -12.368   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.188 -13.252   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.793 -12.601   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.323 -14.786   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.578  -9.951   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.329  -8.431   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.900  -7.385   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.783  -8.647   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.303  -8.399   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.017  -8.898   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       7.347 -10.124   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.884 -10.220   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.595 -11.644   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.921 -10.704   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.836  -0.352   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       9.360   1.096   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       8.367   2.274   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      10.875   1.368   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   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    5   11   16   20                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14   10                                                       
CONECT   17   14   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   10                                                       
CONECT   21   12   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   41                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   41                                                  
CONECT   27   26   28   38                                                  
CONECT   28   27   29   43                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   30   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   27   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   23   26   42                                             
CONECT   42   41                                                            
CONECT   43   28   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₃₆H₅₀O₉S

Average Mass

658.8500 Da

Monoisotopic Mass

658.31755 Da

IUPAC Name

1-(3-{1-[9-(acetyloxy)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl]ethyl}-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)-2-(methylsulfanyl)-2-oxoethyl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CSC(=O)C(OC(C)=O)C12OC(C)(C)C(C)(CC(O1)C(C)C1CCC3C4C(CC5=CC(=O)C=CC5(C)C4CCC13C)OC(C)=O)O2

InChI Identifier

InChI=1S/C36H50O9S/c1-19(28-18-35(8)32(4,5)44-36(43-28,45-35)30(31(40)46-9)42-21(3)38)24-10-11-25-29-26(13-15-34(24,25)7)33(6)14-12-23(39)16-22(33)17-27(29)41-20(2)37/h12,14,16,19,24-30H,10-11,13,15,17-18H2,1-9H3

InChI Key

FHOBLEQDEGWHJE-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Petunia hybrida	LOTUS Database	35616633

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
Oxosteroid
3-oxo-delta-1,4-steroid
3-oxosteroid
Delta-1,4-steroid
Dioxepane
1,3-dioxepane
Ortho ester
Carboxylic acid orthoester
Meta-dioxane
Dicarboxylic acid or derivatives
Meta-dioxolane
Carbothioic s-ester
Orthocarboxylic acid derivative
Ketone
Thiocarboxylic acid ester
Carboxylic acid ester
Cyclic ketone
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Sulfenyl compound
Thiocarboxylic acid or derivatives
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organosulfur compound
Organooxygen 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	4.77	ALOGPS
logP	5.73	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	15.61	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	114.43 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	174.24 m³·mol⁻¹	ChemAxon
Polarizability	71.94 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	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

14160320

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-(3-{1-[4-(acetyloxy)-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethyl}-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)-2-(methylsulfanyl)-2-oxoethyl acetate (NP0233372)

MOL for NP0233372 (1-(3-{1-[4-(acetyloxy)-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethyl}-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)-2-(methylsulfanyl)-2-oxoethyl acetate)

3D MOL for NP0233372 (1-(3-{1-[4-(acetyloxy)-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethyl}-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)-2-(methylsulfanyl)-2-oxoethyl acetate)

3D SDF for NP0233372 (1-(3-{1-[4-(acetyloxy)-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethyl}-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)-2-(methylsulfanyl)-2-oxoethyl acetate)

3D-SDF for NP0233372 (1-(3-{1-[4-(acetyloxy)-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethyl}-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)-2-(methylsulfanyl)-2-oxoethyl acetate)

PDB for NP0233372 (1-(3-{1-[4-(acetyloxy)-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethyl}-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)-2-(methylsulfanyl)-2-oxoethyl acetate)

3D PDB for NP0233372 (1-(3-{1-[4-(acetyloxy)-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethyl}-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)-2-(methylsulfanyl)-2-oxoethyl acetate)

SMILES for NP0233372 (1-(3-{1-[4-(acetyloxy)-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethyl}-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)-2-(methylsulfanyl)-2-oxoethyl acetate)

INCHI for NP0233372 (1-(3-{1-[4-(acetyloxy)-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethyl}-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)-2-(methylsulfanyl)-2-oxoethyl acetate)

Structure for NP0233372 (1-(3-{1-[4-(acetyloxy)-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethyl}-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)-2-(methylsulfanyl)-2-oxoethyl acetate)

3D Structure for NP0233372 (1-(3-{1-[4-(acetyloxy)-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethyl}-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)-2-(methylsulfanyl)-2-oxoethyl acetate)