NP-MRD: Showing NP-Card for 4-(acetyloxy)-1-(1-{1-ethyl-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)-10-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl acetate (NP0311743)

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Record Information

Version

2.0

Created at

2022-09-11 07:56:57 UTC

Updated at

2022-09-11 07:56:57 UTC

NP-MRD ID

NP0311743

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

9-(Acetyloxy)-14-(1-{1-ethyl-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]Octan-3-yl}ethyl)-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-3,6-dien-16-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. 4-(acetyloxy)-1-(1-{1-ethyl-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)-10-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl acetate is found in Petunia integrifolia. 9-(Acetyloxy)-14-(1-{1-ethyl-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]Octan-3-yl}ethyl)-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-3,6-dien-16-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261502102D          

 44 49  0  0  0  0            999 V2000
    0.6970   -5.1974    0.0000 C   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
   -0.8111   -2.4440    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
   -0.1020   -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
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    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0140    0.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261    0.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4822    1.2181    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  1  0  0  0  0
  4  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
  7  9  1  0  0  0  0
  3  9  1  0  0  0  0
  7 10  1  0  0  0  0
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  3 13  1  0  0  0  0
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 21 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 42 44  1  0  0  0  0
M  END

     RDKit          3D

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 27 74  1  6
 28 75  1  1
 29 76  1  0
 30 77  1  6
 33 78  1  0
 33 79  1  0
 33 80  1  0
 36 81  1  0
 36 82  1  0
 36 83  1  0
 16 63  1  0
 16 64  1  0
 16 65  1  0
M  END


  Mrv1533004261502102D          

 44 49  0  0  0  0            999 V2000
    0.6970   -5.1974    0.0000 C   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
   -0.8111   -2.4440    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
   -0.1020   -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
    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
    5.7686   -3.6325    0.0000 O   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
    4.1444   -3.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6762   -4.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4883   -4.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3959   -5.3296    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
    5.8261    0.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4822    1.2181    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  1  0  0  0  0
  4  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
  7  9  1  0  0  0  0
  3  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  3 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 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  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 20 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 34 39  1  0  0  0  0
 16 39  1  0  0  0  0
 19 39  1  0  0  0  0
 39 40  1  0  0  0  0
 21 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0311743

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC12OC(C)(C)C(C)(CC(O1)C(C)C1CCC3C4C(CC5=CC(=O)C=CC5(C)C4C(O)C(OC(C)=O)C13C)OC(C)=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C35H50O9/c1-10-35-42-26(17-33(8,44-35)31(5,6)43-35)18(2)23-11-12-24-27-25(40-19(3)36)16-21-15-22(38)13-14-32(21,7)28(27)29(39)30(34(23,24)9)41-20(4)37/h13-15,18,23-30,39H,10-12,16-17H2,1-9H3

> <INCHI_KEY>
HRENIFXKDLEZQP-UHFFFAOYSA-N

> <FORMULA>
C35H50O9

> <MOLECULAR_WEIGHT>
614.776

> <EXACT_MASS>
614.34548319

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
68.03844472810084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-(acetyloxy)-14-(1-{1-ethyl-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-16-yl acetate

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
4.458208629333331

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.7052579128626

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.860931845229103

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2967004828329385

> <JCHEM_POLAR_SURFACE_AREA>
117.59000000000003

> <JCHEM_REFRACTIVITY>
162.81870000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-(acetyloxy)-14-(1-{1-ethyl-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-16-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       1.301  -9.702   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.326  -8.510   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.871  -7.069   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.405  -6.935   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.785  -4.186   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.344  -3.642   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.210  -2.107   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.536  -5.415   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.020  -4.428   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.514  -4.562   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.452  -2.962   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.190  -5.954   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.768  -6.781   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.736  -7.323   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.729  -8.500   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      10.245  -8.229   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       8.206  -9.949   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.836  -0.352   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       9.360   1.096   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      10.875   1.368   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       8.367   2.274   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9   13                                             
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7    3                                                       
CONECT   10    7   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10    3                                                       
CONECT   14    5   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   39                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   39                                                  
CONECT   20   19   21   31                                                  
CONECT   21   20   22   41                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   23   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   20   32                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   34   16   19   40                                             
CONECT   40   39                                                            
CONECT   41   21   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

View in JSmol

Synonyms

Value	Source
9-(Acetyloxy)-14-(1-{1-ethyl-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadeca-3,6-dien-16-yl acetic acid	Generator
9-(Acetyloxy)-14-(1-{1-ethyl-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-16-yl acetic acid	Generator

Chemical Formula

C₃₅H₅₀O₉

Average Mass

614.7760 Da

Monoisotopic Mass

614.34548 Da

IUPAC Name

9-(acetyloxy)-14-(1-{1-ethyl-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-16-yl acetate

Traditional Name

9-(acetyloxy)-14-(1-{1-ethyl-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-16-yl acetate

CAS Registry Number

Not Available

SMILES

CCC12OC(C)(C)C(C)(CC(O1)C(C)C1CCC3C4C(CC5=CC(=O)C=CC5(C)C4C(O)C(OC(C)=O)C13C)OC(C)=O)O2

InChI Identifier

InChI=1S/C35H50O9/c1-10-35-42-26(17-33(8,44-35)31(5,6)43-35)18(2)23-11-12-24-27-25(40-19(3)36)16-21-15-22(38)13-14-32(21,7)28(27)29(39)30(34(23,24)9)41-20(4)37/h13-15,18,23-30,39H,10-12,16-17H2,1-9H3

InChI Key

HRENIFXKDLEZQP-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 integrifolia	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
3-oxo-delta-1,4-steroid
3-oxosteroid
11-hydroxysteroid
Oxosteroid
Hydroxysteroid
Delta-1,4-steroid
1,3-dioxepane
Carboxylic acid orthoester
Ortho ester
Dioxepane
Meta-dioxane
Dicarboxylic acid or derivatives
Meta-dioxolane
Cyclic alcohol
Carboxylic acid ester
Cyclic ketone
Secondary alcohol
Orthocarboxylic acid derivative
Ketone
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Carbonyl group
Alcohol
Organic oxide
Hydrocarbon derivative
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	4.32	ALOGPS
logP	4.46	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	13.86	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	117.59 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	162.82 m³·mol⁻¹	ChemAxon
Polarizability	68.04 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

14542313

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-(acetyloxy)-1-(1-{1-ethyl-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)-10-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl acetate (NP0311743)

MOL for NP0311743 (4-(acetyloxy)-1-(1-{1-ethyl-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)-10-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl acetate)

3D MOL for NP0311743 (4-(acetyloxy)-1-(1-{1-ethyl-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)-10-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl acetate)

3D SDF for NP0311743 (4-(acetyloxy)-1-(1-{1-ethyl-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)-10-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl acetate)

3D-SDF for NP0311743 (4-(acetyloxy)-1-(1-{1-ethyl-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)-10-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl acetate)

PDB for NP0311743 (4-(acetyloxy)-1-(1-{1-ethyl-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)-10-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl acetate)

3D PDB for NP0311743 (4-(acetyloxy)-1-(1-{1-ethyl-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)-10-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl acetate)

SMILES for NP0311743 (4-(acetyloxy)-1-(1-{1-ethyl-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)-10-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl acetate)

INCHI for NP0311743 (4-(acetyloxy)-1-(1-{1-ethyl-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)-10-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl acetate)

Structure for NP0311743 (4-(acetyloxy)-1-(1-{1-ethyl-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)-10-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl acetate)

3D Structure for NP0311743 (4-(acetyloxy)-1-(1-{1-ethyl-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)-10-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl acetate)