NP-MRD: Showing NP-Card for (1r,3as,3br,4r,9ar,9bs,11s,11ar)-4-(acetyloxy)-9a,11a-dimethyl-7-oxo-1-[(1s)-1-[(1s,3r,5r)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl acetate (NP0323767)

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Record Information

Version

2.0

Created at

2022-09-12 03:24:30 UTC

Updated at

2022-09-12 03:24:31 UTC

NP-MRD ID

NP0323767

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3as,3br,4r,9ar,9bs,11s,11ar)-4-(acetyloxy)-9a,11a-dimethyl-7-oxo-1-[(1s)-1-[(1s,3r,5r)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl acetate

Description

(1S,2R,9R,10R,11S,14R,15R,16S)-9-(acetyloxy)-2,15-dimethyl-5-oxo-14-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]Octan-3-yl]ethyl]tetracyclo[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. Based on a literature review very few articles have been published on (1S,2R,9R,10R,11S,14R,15R,16S)-9-(acetyloxy)-2,15-dimethyl-5-oxo-14-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]Octan-3-yl]ethyl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-3,6-dien-16-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122205242D          

 42 47  0  0  1  0            999 V2000
    3.4599    3.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1796    3.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7114    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3387    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  9 10  1  1  0  0  0
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  7 41  1  0  0  0  0
 41 42  1  1  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309122205242D          

 42 47  0  0  1  0            999 V2000
    3.4599    3.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1796    3.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7114    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2939    1.6179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9830    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111    1.5050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3640    0.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1357    0.4279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2075   -0.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4920    1.3144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3892    2.2642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6811    3.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5674    2.1924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578    1.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8450    0.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6646    0.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2503    0.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1220   -1.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417   -2.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0296   -2.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3736   -2.7410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8069    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  6  0  0  0
 15 13  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 15 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 12 27  1  0  0  0  0
  5 27  1  0  0  0  0
  9 27  1  0  0  0  0
 27 28  1  1  0  0  0
  8 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 35 41  1  0  0  0  0
  7 41  1  0  0  0  0
 41 42  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0323767

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]([C@H]1CC[C@H]2[C@@H]3[C@@H](CC4=CC(=O)C=C[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C)OC(C)=O)[C@H]1C[C@@]2(C)O[C@](C)(OC2(C)C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C34H48O8/c1-18(27-17-32(7)30(4,5)41-34(9,40-27)42-32)23-10-11-24-29-25(16-28(33(23,24)8)39-20(3)36)31(6)13-12-22(37)14-21(31)15-26(29)38-19(2)35/h12-14,18,23-29H,10-11,15-17H2,1-9H3/t18-,23+,24-,25-,26+,27+,28-,29-,31-,32+,33+,34-/m0/s1

> <INCHI_KEY>
RLGUIWFPPDEEKG-WOSGGNHHSA-N

> <FORMULA>
C34H48O8

> <MOLECULAR_WEIGHT>
584.75

> <EXACT_MASS>
584.334918506

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
64.83451703966347

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,9R,10R,11S,14R,15R,16S)-9-(acetyloxy)-2,15-dimethyl-5-oxo-14-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-16-yl acetate

> <JCHEM_LOGP>
4.923457069333331

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.68680898706492

> <JCHEM_PKA_STRONGEST_BASIC>
-4.029176065418993

> <JCHEM_POLAR_SURFACE_AREA>
97.36000000000001

> <JCHEM_REFRACTIVITY>
156.85860000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,9R,10R,11S,14R,15R,16S)-9-(acetyloxy)-2,15-dimethyl-5-oxo-14-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-16-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       6.458   7.106   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.935   5.657   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.419   5.386   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       6.928   4.480   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.405   3.032   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.889   2.761   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.366   1.312   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.358   0.135   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.874   0.406   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.090  -0.539   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.365   0.325   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.937   1.804   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.882   3.020   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.302   4.447   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.407   2.809   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.880   1.344   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.320   0.799   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.454  -0.735   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      13.985   2.453   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      13.793   4.227   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.338   5.667   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.259   4.092   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      14.855   3.111   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      14.644   1.585   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.174   1.409   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.401   0.244   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.398   1.854   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.069   3.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.835  -1.314   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.828  -2.491   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.305  -3.939   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.789  -4.210   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.297  -5.117   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.319  -1.585   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.326  -0.407   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.810  -0.678   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.182   0.499   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.698   0.228   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.341   1.947   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.857   2.218   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.850   1.041   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.373   2.489   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   27                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   41                                                  
CONECT    8    7    9   29                                                  
CONECT    9    8   10   27                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   27                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19   24                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20   15                                                       
CONECT   23   20   24                                                       
CONECT   24   23   17   25   26                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   12    5    9   28                                             
CONECT   28   27                                                            
CONECT   29    8   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   29   35                                                       
CONECT   35   34   36   41                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   35    7   42                                             
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END

View in JSmol

Synonyms

Value	Source
(1S,2R,9R,10R,11S,14R,15R,16S)-9-(Acetyloxy)-2,15-dimethyl-5-oxo-14-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]tetracyclo[8.7.0.0,.0,]heptadeca-3,6-dien-16-yl acetic acid	Generator

Chemical Formula

C₃₄H₄₈O₈

Average Mass

584.7500 Da

Monoisotopic Mass

584.33492 Da

IUPAC Name

(1S,2R,9R,10R,11S,14R,15R,16S)-9-(acetyloxy)-2,15-dimethyl-5-oxo-14-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-16-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]([C@H]1CC[C@H]2[C@@H]3[C@@H](CC4=CC(=O)C=C[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C)OC(C)=O)[C@H]1C[C@@]2(C)O[C@](C)(OC2(C)C)O1

InChI Identifier

InChI=1S/C34H48O8/c1-18(27-17-32(7)30(4,5)41-34(9,40-27)42-32)23-10-11-24-29-25(16-28(33(23,24)8)39-20(3)36)31(6)13-12-22(37)14-21(31)15-26(29)38-19(2)35/h12-14,18,23-29H,10-11,15-17H2,1-9H3/t18-,23+,24-,25-,26+,27+,28-,29-,31-,32+,33+,34-/m0/s1

InChI Key

RLGUIWFPPDEEKG-WOSGGNHHSA-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-1,4-steroid
3-oxosteroid
Oxosteroid
Delta-1,4-steroid
1,3-dioxepane
Carboxylic acid orthoester
Dioxepane
Ortho ester
Dicarboxylic acid or derivatives
Meta-dioxane
Meta-dioxolane
Ketone
Carboxylic acid ester
Orthocarboxylic acid derivative
Cyclic ketone
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Organooxygen compound
Organic oxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
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	4.92	ChemAxon
pKa (Strongest Acidic)	16.69	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	97.36 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	156.86 m³·mol⁻¹	ChemAxon
Polarizability	64.83 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

162907273

PDB ID

Not Available

ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3as,3br,4r,9ar,9bs,11s,11ar)-4-(acetyloxy)-9a,11a-dimethyl-7-oxo-1-[(1s)-1-[(1s,3r,5r)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl acetate (NP0323767)

MOL for NP0323767 ((1r,3as,3br,4r,9ar,9bs,11s,11ar)-4-(acetyloxy)-9a,11a-dimethyl-7-oxo-1-[(1s)-1-[(1s,3r,5r)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl acetate)

3D MOL for NP0323767 ((1r,3as,3br,4r,9ar,9bs,11s,11ar)-4-(acetyloxy)-9a,11a-dimethyl-7-oxo-1-[(1s)-1-[(1s,3r,5r)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl acetate)

3D SDF for NP0323767 ((1r,3as,3br,4r,9ar,9bs,11s,11ar)-4-(acetyloxy)-9a,11a-dimethyl-7-oxo-1-[(1s)-1-[(1s,3r,5r)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl acetate)

3D-SDF for NP0323767 ((1r,3as,3br,4r,9ar,9bs,11s,11ar)-4-(acetyloxy)-9a,11a-dimethyl-7-oxo-1-[(1s)-1-[(1s,3r,5r)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl acetate)

PDB for NP0323767 ((1r,3as,3br,4r,9ar,9bs,11s,11ar)-4-(acetyloxy)-9a,11a-dimethyl-7-oxo-1-[(1s)-1-[(1s,3r,5r)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl acetate)

3D PDB for NP0323767 ((1r,3as,3br,4r,9ar,9bs,11s,11ar)-4-(acetyloxy)-9a,11a-dimethyl-7-oxo-1-[(1s)-1-[(1s,3r,5r)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl acetate)

SMILES for NP0323767 ((1r,3as,3br,4r,9ar,9bs,11s,11ar)-4-(acetyloxy)-9a,11a-dimethyl-7-oxo-1-[(1s)-1-[(1s,3r,5r)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl acetate)

INCHI for NP0323767 ((1r,3as,3br,4r,9ar,9bs,11s,11ar)-4-(acetyloxy)-9a,11a-dimethyl-7-oxo-1-[(1s)-1-[(1s,3r,5r)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl acetate)

Structure for NP0323767 ((1r,3as,3br,4r,9ar,9bs,11s,11ar)-4-(acetyloxy)-9a,11a-dimethyl-7-oxo-1-[(1s)-1-[(1s,3r,5r)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl acetate)

3D Structure for NP0323767 ((1r,3as,3br,4r,9ar,9bs,11s,11ar)-4-(acetyloxy)-9a,11a-dimethyl-7-oxo-1-[(1s)-1-[(1s,3r,5r)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl acetate)