NP-MRD: Showing NP-Card for 2,3-dimethyl 4,5-bis(benzoyloxy)-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-octahydro-2h-phenanthrene-2,3-dicarboxylate (NP0256481)

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Record Information

Version

2.0

Created at

2022-09-07 21:19:34 UTC

Updated at

2022-09-07 21:19:34 UTC

NP-MRD ID

NP0256481

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,3-dimethyl 4,5-bis(benzoyloxy)-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-octahydro-2h-phenanthrene-2,3-dicarboxylate

Description

2,3-Dimethyl 4,5-bis(benzoyloxy)-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-tetradecahydrophenanthrene-2,3-dicarboxylate belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton. 2,3-dimethyl 4,5-bis(benzoyloxy)-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-octahydro-2h-phenanthrene-2,3-dicarboxylate is found in Zea mays. Based on a literature review very few articles have been published on 2,3-dimethyl 4,5-bis(benzoyloxy)-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-tetradecahydrophenanthrene-2,3-dicarboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072223192D          

 49 53  0  0  0  0            999 V2000
    5.4217    0.6606    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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 41 86  1  0
 41 87  1  0
 34 78  1  6
 38 79  1  0
 38 80  1  0
 38 81  1  0
M  END


  Mrv1652309072223192D          

 49 53  0  0  0  0            999 V2000
    5.4217    0.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465    0.9428    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
    4.6465   -0.1178    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
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8632    3.3764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    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
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 O   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
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    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
    0.4452   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -0.5841    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
   -0.9355    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -0.3020    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    2.5559    0.0000 C   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
    1.5395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    3.0408    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.2704    0.0000 C   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
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  2  0  0  0  0
 17 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
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 42 47  1  0  0  0  0
 38 48  1  0  0  0  0
 24 48  1  0  0  0  0
 16 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0256481

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1C(OC(=O)C2=CC=CC=C2)C2(C)C(CC(O)C3(O)C2C(CC(C)(C=C)C3=O)OC(=O)C2=CC=CC=C2)C(C)(C)C1C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C38H44O11/c1-8-36(4)20-23(48-30(40)21-15-11-9-12-16-21)28-37(5)24(19-25(39)38(28,45)34(36)44)35(2,3)27(33(43)47-7)26(32(42)46-6)29(37)49-31(41)22-17-13-10-14-18-22/h8-18,23-29,39,45H,1,19-20H2,2-7H3

> <INCHI_KEY>
BACZBUSLMXUZGC-UHFFFAOYSA-N

> <FORMULA>
C38H44O11

> <MOLECULAR_WEIGHT>
676.759

> <EXACT_MASS>
676.288362237

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
70.0358140382461

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dimethyl 4,5-bis(benzoyloxy)-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-tetradecahydrophenanthrene-2,3-dicarboxylate

> <JCHEM_LOGP>
5.2772842509999975

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.596673414493825

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.84664533374541

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3217523095731103

> <JCHEM_POLAR_SURFACE_AREA>
162.73

> <JCHEM_REFRACTIVITY>
175.9193999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dimethyl 4,5-bis(benzoyloxy)-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-octahydro-2H-phenanthrene-2,3-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      10.121   1.233   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.673   1.760   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.673  -0.220   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.414   3.437   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.184   4.771   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.345   6.303   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.724   4.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.494   6.105   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.034   6.105   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.804   4.771   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.954  -1.897   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.494  -1.897   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.184  -3.231   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.831  -2.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.883  -1.090   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.746   0.770   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.516   2.104   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -2.516  -0.564   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.056  -0.564   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.206   3.437   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.564   4.771   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -1.746   3.437   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.516   4.771   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.874   3.437   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.104   4.771   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.858   5.676   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.874   6.105   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.104   7.438   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.874   8.772   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.414   8.772   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.184   7.438   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.414   6.105   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   19                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   16                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    6   17   48                                                  
CONECT   17   16   18   19   21                                             
CONECT   18   17                                                            
CONECT   19   17    3   20                                                  
CONECT   20   19                                                            
CONECT   21   17   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   48                                                  
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29   33                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31                                                            
CONECT   33   28   34   38                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36                                                            
CONECT   38   33   39   48                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   42                                                       
CONECT   48   38   24   16   49                                             
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

View in JSmol

Synonyms

Value	Source
2,3-Dimethyl 4,5-bis(benzoyloxy)-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-tetradecahydrophenanthrene-2,3-dicarboxylic acid	Generator

Chemical Formula

C₃₈H₄₄O₁₁

Average Mass

676.7590 Da

Monoisotopic Mass

676.28836 Da

IUPAC Name

2,3-dimethyl 4,5-bis(benzoyloxy)-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-tetradecahydrophenanthrene-2,3-dicarboxylate

Traditional Name

2,3-dimethyl 4,5-bis(benzoyloxy)-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-octahydro-2H-phenanthrene-2,3-dicarboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1C(OC(=O)C2=CC=CC=C2)C2(C)C(CC(O)C3(O)C2C(CC(C)(C=C)C3=O)OC(=O)C2=CC=CC=C2)C(C)(C)C1C(=O)OC

InChI Identifier

InChI=1S/C38H44O11/c1-8-36(4)20-23(48-30(40)21-15-11-9-12-16-21)28-37(5)24(19-25(39)38(28,45)34(36)44)35(2,3)27(33(43)47-7)26(32(42)46-6)29(37)49-31(41)22-17-13-10-14-18-22/h8-18,23-29,39,45H,1,19-20H2,2-7H3

InChI Key

BACZBUSLMXUZGC-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
Zea mays	LOTUS Database	35616633

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

Diterpenoid
Pimarane diterpenoid
17-oxosteroid
Oxosteroid
Hydrophenanthrene
Phenanthrene
Tetracarboxylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Benzenoid
Monocyclic benzene moiety
Tertiary alcohol
Methyl ester
Cyclic alcohol
Secondary alcohol
Ketone
Carboxylic acid ester
1,2-diol
Carboxylic acid derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
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	5.28	ChemAxon
pKa (Strongest Acidic)	11.85	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	162.73 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	175.92 m³·mol⁻¹	ChemAxon
Polarizability	70.04 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

162888892

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,3-dimethyl 4,5-bis(benzoyloxy)-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-octahydro-2h-phenanthrene-2,3-dicarboxylate (NP0256481)

MOL for NP0256481 (2,3-dimethyl 4,5-bis(benzoyloxy)-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-octahydro-2h-phenanthrene-2,3-dicarboxylate)

3D MOL for NP0256481 (2,3-dimethyl 4,5-bis(benzoyloxy)-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-octahydro-2h-phenanthrene-2,3-dicarboxylate)

3D SDF for NP0256481 (2,3-dimethyl 4,5-bis(benzoyloxy)-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-octahydro-2h-phenanthrene-2,3-dicarboxylate)

3D-SDF for NP0256481 (2,3-dimethyl 4,5-bis(benzoyloxy)-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-octahydro-2h-phenanthrene-2,3-dicarboxylate)

PDB for NP0256481 (2,3-dimethyl 4,5-bis(benzoyloxy)-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-octahydro-2h-phenanthrene-2,3-dicarboxylate)

3D PDB for NP0256481 (2,3-dimethyl 4,5-bis(benzoyloxy)-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-octahydro-2h-phenanthrene-2,3-dicarboxylate)

SMILES for NP0256481 (2,3-dimethyl 4,5-bis(benzoyloxy)-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-octahydro-2h-phenanthrene-2,3-dicarboxylate)

INCHI for NP0256481 (2,3-dimethyl 4,5-bis(benzoyloxy)-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-octahydro-2h-phenanthrene-2,3-dicarboxylate)

Structure for NP0256481 (2,3-dimethyl 4,5-bis(benzoyloxy)-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-octahydro-2h-phenanthrene-2,3-dicarboxylate)

3D Structure for NP0256481 (2,3-dimethyl 4,5-bis(benzoyloxy)-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-octahydro-2h-phenanthrene-2,3-dicarboxylate)