NP-MRD: Showing NP-Card for 6,7,10-tris(acetyloxy)-5-(benzoyloxy)-2-formyl-10a-hydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-1-oxo-octahydro-3h-phenanthren-4-yl benzoate (NP0303170)

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Record Information

Version

2.0

Created at

2022-09-10 17:18:24 UTC

Updated at

2022-09-10 17:18:25 UTC

NP-MRD ID

NP0303170

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6,7,10-tris(acetyloxy)-5-(benzoyloxy)-2-formyl-10a-hydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-1-oxo-octahydro-3h-phenanthren-4-yl benzoate

Description

6,7,10-Tris(acetyloxy)-5-(benzoyloxy)-2-formyl-10a-hydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-1-oxo-tetradecahydrophenanthren-4-yl benzoate belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton. 6,7,10-Tris(acetyloxy)-5-(benzoyloxy)-2-formyl-10a-hydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-1-oxo-tetradecahydrophenanthren-4-yl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533005011512452D          

 53 57  0  0  0  0            999 V2000
    2.3645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 31 26  1  0
 49 44  1  0
 21 24  1  0
 31 50  1  0
 20 15  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
 26 74  1  1
 25 72  1  0
 25 73  1  0
 24 71  1  6
 52 92  1  0
 52 93  1  0
 52 94  1  0
 53 95  1  0
 53 96  1  0
 53 97  1  0
  5 57  1  1
  1 54  1  0
  1 55  1  0
  1 56  1  0
  6 58  1  6
  9 59  1  0
  9 60  1  0
  9 61  1  0
 11 62  1  1
 16 63  1  0
 17 64  1  0
 18 65  1  0
 19 66  1  0
 20 67  1  0
 22 68  1  0
 22 69  1  0
 23 70  1  0
 50 91  1  1
 40 85  1  6
 39 83  1  0
 39 84  1  0
 36 79  1  0
 36 80  1  0
 36 81  1  0
 37 82  1  0
 32 78  1  0
 45 86  1  0
 46 87  1  0
 47 88  1  0
 48 89  1  0
 49 90  1  0
M  END


  Mrv1533005011512452D          

 53 57  0  0  0  0            999 V2000
    2.3645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3772    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8657   -1.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178    0.1644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0407   -2.5514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    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
  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
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 16 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
 23 25  1  0  0  0  0
 25 26  2  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
 25 30  1  0  0  0  0
 21 31  1  0  0  0  0
  7 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 37 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
  5 43  1  0  0  0  0
 34 43  1  0  0  0  0
 43 44  1  0  0  0  0
 35 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 48 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0303170

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1CC2C(C)(C)C(OC(C)=O)C(OC(C)=O)C(OC(=O)C3=CC=CC=C3)C2(CO)C2C(CC(C)(C=O)C(=O)C12O)OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H44O14/c1-21(42)49-28-17-27-36(4,5)31(51-23(3)44)29(50-22(2)43)32(53-34(46)25-15-11-8-12-16-25)38(27,20-41)30-26(52-33(45)24-13-9-7-10-14-24)18-37(6,19-40)35(47)39(28,30)48/h7-16,19,26-32,41,48H,17-18,20H2,1-6H3

> <INCHI_KEY>
GZGMTWJDIWUSBB-UHFFFAOYSA-N

> <FORMULA>
C39H44O14

> <MOLECULAR_WEIGHT>
736.767

> <EXACT_MASS>
736.273106097

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
74.05140259519892

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,9-tris(acetyloxy)-5-(benzoyloxy)-7-formyl-8a-hydroxy-4a-(hydroxymethyl)-1,1,7-trimethyl-8-oxo-tetradecahydrophenanthren-4-yl benzoate

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
3.3253006406666654

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.00274924410347

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.807784201728936

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8003899691233345

> <JCHEM_POLAR_SURFACE_AREA>
206.1

> <JCHEM_REFRACTIVITY>
182.00029999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,9-tris(acetyloxy)-5-(benzoyloxy)-7-formyl-8a-hydroxy-4a-(hydroxymethyl)-1,1,7-trimethyl-8-oxo-octahydro-2H-phenanthren-4-yl benzoate

> <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       4.414   6.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.874   6.105   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.104   7.438   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.171   2.630   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.456   3.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       9.034   0.770   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.034   3.437   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.494  -1.897   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.034  -1.897   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.804  -0.564   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.804  -3.231   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.414  -1.897   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.184  -3.231   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.724  -3.231   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.414  -4.565   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.184  -5.898   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.414  -7.232   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.874  -7.232   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.104  -5.898   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.874  -4.565   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.483  -2.095   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.386   1.760   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.386  -0.220   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.833   0.307   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.334   3.437   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       2.874  -1.897   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       2.104  -3.231   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.943  -4.763   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.564  -3.231   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.206  -4.565   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.746  -4.565   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -2.516  -3.231   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.206  -1.897   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   43                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   31                                                  
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   11   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   22   31                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   21    7   32   34                                             
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   35   43                                                  
CONECT   35   34   36   45                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39   41                                             
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39                                                            
CONECT   41   37   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41    5   34   44                                             
CONECT   44   43                                                            
CONECT   45   35   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   53                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   48                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  114    0
END

View in JSmol

Synonyms

Value	Source
6,7,10-Tris(acetyloxy)-5-(benzoyloxy)-2-formyl-10a-hydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-1-oxo-tetradecahydrophenanthren-4-yl benzoic acid	Generator

Chemical Formula

C₃₉H₄₄O₁₄

Average Mass

736.7670 Da

Monoisotopic Mass

736.27311 Da

IUPAC Name

2,3,9-tris(acetyloxy)-5-(benzoyloxy)-7-formyl-8a-hydroxy-4a-(hydroxymethyl)-1,1,7-trimethyl-8-oxo-tetradecahydrophenanthren-4-yl benzoate

Traditional Name

2,3,9-tris(acetyloxy)-5-(benzoyloxy)-7-formyl-8a-hydroxy-4a-(hydroxymethyl)-1,1,7-trimethyl-8-oxo-octahydro-2H-phenanthren-4-yl benzoate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1CC2C(C)(C)C(OC(C)=O)C(OC(C)=O)C(OC(=O)C3=CC=CC=C3)C2(CO)C2C(CC(C)(C=O)C(=O)C12O)OC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C39H44O14/c1-21(42)49-28-17-27-36(4,5)31(51-23(3)44)29(50-22(2)43)32(53-34(46)25-15-11-8-12-16-25)38(27,20-41)30-26(52-33(45)24-13-9-7-10-14-24)18-37(6,19-40)35(47)39(28,30)48/h7-16,19,26-32,41,48H,17-18,20H2,1-6H3

InChI Key

GZGMTWJDIWUSBB-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 oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Oxosteroids

Direct Parent

Oxosteroids

Alternative Parents

Substituents

18-oxosteroid
Oxosteroid
Pentacarboxylic acid or derivatives
Hydrophenanthrene
Phenanthrene
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Benzenoid
Cyclitol or derivatives
Monocyclic benzene moiety
Tertiary alcohol
Cyclic alcohol
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Carbonyl group
Primary alcohol
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aldehyde
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	2.75	ALOGPS
logP	3.33	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	11.81	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	206.1 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	182 m³·mol⁻¹	ChemAxon
Polarizability	74.05 Å³	ChemAxon
Number of Rings	5	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

74821541

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6,7,10-tris(acetyloxy)-5-(benzoyloxy)-2-formyl-10a-hydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-1-oxo-octahydro-3h-phenanthren-4-yl benzoate (NP0303170)

MOL for NP0303170 (6,7,10-tris(acetyloxy)-5-(benzoyloxy)-2-formyl-10a-hydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-1-oxo-octahydro-3h-phenanthren-4-yl benzoate)

3D MOL for NP0303170 (6,7,10-tris(acetyloxy)-5-(benzoyloxy)-2-formyl-10a-hydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-1-oxo-octahydro-3h-phenanthren-4-yl benzoate)

3D SDF for NP0303170 (6,7,10-tris(acetyloxy)-5-(benzoyloxy)-2-formyl-10a-hydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-1-oxo-octahydro-3h-phenanthren-4-yl benzoate)

3D-SDF for NP0303170 (6,7,10-tris(acetyloxy)-5-(benzoyloxy)-2-formyl-10a-hydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-1-oxo-octahydro-3h-phenanthren-4-yl benzoate)

PDB for NP0303170 (6,7,10-tris(acetyloxy)-5-(benzoyloxy)-2-formyl-10a-hydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-1-oxo-octahydro-3h-phenanthren-4-yl benzoate)

3D PDB for NP0303170 (6,7,10-tris(acetyloxy)-5-(benzoyloxy)-2-formyl-10a-hydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-1-oxo-octahydro-3h-phenanthren-4-yl benzoate)

SMILES for NP0303170 (6,7,10-tris(acetyloxy)-5-(benzoyloxy)-2-formyl-10a-hydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-1-oxo-octahydro-3h-phenanthren-4-yl benzoate)

INCHI for NP0303170 (6,7,10-tris(acetyloxy)-5-(benzoyloxy)-2-formyl-10a-hydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-1-oxo-octahydro-3h-phenanthren-4-yl benzoate)

Structure for NP0303170 (6,7,10-tris(acetyloxy)-5-(benzoyloxy)-2-formyl-10a-hydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-1-oxo-octahydro-3h-phenanthren-4-yl benzoate)

3D Structure for NP0303170 (6,7,10-tris(acetyloxy)-5-(benzoyloxy)-2-formyl-10a-hydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-1-oxo-octahydro-3h-phenanthren-4-yl benzoate)