NP-MRD: Showing NP-Card for 7,10-bis(acetyloxy)-5-(benzoyloxy)-2-ethenyl-6,10a-dihydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-1-oxo-octahydro-3h-phenanthren-4-yl benzoate (NP0234249)

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Record Information

Version

2.0

Created at

2022-09-06 16:10:25 UTC

Updated at

2022-09-06 16:10:25 UTC

NP-MRD ID

NP0234249

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

7,10-Bis(acetyloxy)-5-(benzoyloxy)-2-ethenyl-6,10a-dihydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-1-oxo-tetradecahydrophenanthren-4-yl benzoate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 7,10-Bis(acetyloxy)-5-(benzoyloxy)-2-ethenyl-6,10a-dihydroxy-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


  Mrv1533004181500032D          

 50 54  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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  4 54  1  0
  4 55  1  0
  4 56  1  0
  2 53  1  0
  1 51  1  0
  1 52  1  0
 18 66  1  0
 11 60  1  0
 12 61  1  0
 13 62  1  0
 14 63  1  0
 15 64  1  0
M  END


  Mrv1533004181500032D          

 50 54  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
    3.4587    1.9394    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
    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   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    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
    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
    2.7770   -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 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 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
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 18 28  1  0  0  0  0
  7 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 34 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
  5 40  1  0  0  0  0
 31 40  1  0  0  0  0
 40 41  1  0  0  0  0
 32 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 45 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0234249

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H44O12/c1-7-36(6)19-25(49-32(43)23-14-10-8-11-15-23)29-37(20-39)26(18-27(47-21(2)40)38(29,46)34(36)45)35(4,5)30(48-22(3)41)28(42)31(37)50-33(44)24-16-12-9-13-17-24/h7-17,25-31,39,42,46H,1,18-20H2,2-6H3

> <INCHI_KEY>
OCMIPFCAXYMOEC-UHFFFAOYSA-N

> <FORMULA>
C38H44O12

> <MOLECULAR_WEIGHT>
692.758

> <EXACT_MASS>
692.283276857

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
71.294975658462

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
3.991679562333332

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.145618765626725

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.792437623620707

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8003710103846355

> <JCHEM_POLAR_SURFACE_AREA>
182.95999999999998

> <JCHEM_REFRACTIVITY>
176.70209999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.64e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-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       6.456   3.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.171   2.630   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  -0.564   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      11.344  -0.564   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.034  -1.897   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       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.414  -1.897   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.184  -3.231   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.724  -3.231   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.414  -4.565   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.184  -5.898   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.414  -7.232   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.874  -7.232   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.104  -5.898   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.874  -4.565   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.483  -2.095   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.386   1.760   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.386  -0.220   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.833   0.307   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.334   3.437   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.874  -1.897   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.104  -3.231   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.943  -4.763   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.564  -3.231   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.206  -4.565   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.746  -4.565   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.516  -3.231   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM   50  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   40                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   28                                                  
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   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   28                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   18    7   29   31                                             
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32   40                                                  
CONECT   32   31   33   42                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36   38                                             
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36                                                            
CONECT   38   34   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38    5   31   41                                             
CONECT   41   40                                                            
CONECT   42   32   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   45                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₃₈H₄₄O₁₂

Average Mass

692.7580 Da

Monoisotopic Mass

692.28328 Da

IUPAC Name

2,9-bis(acetyloxy)-5-(benzoyloxy)-7-ethenyl-3,8a-dihydroxy-4a-(hydroxymethyl)-1,1,7-trimethyl-8-oxo-tetradecahydrophenanthren-4-yl benzoate

Traditional Name

2,9-bis(acetyloxy)-5-(benzoyloxy)-7-ethenyl-3,8a-dihydroxy-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(O)C(OC(=O)C3=CC=CC=C3)C2(CO)C2C(CC(C)(C=C)C(=O)C12O)OC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C38H44O12/c1-7-36(6)19-25(49-32(43)23-14-10-8-11-15-23)29-37(20-39)26(18-27(47-21(2)40)38(29,46)34(36)45)35(4,5)30(48-22(3)41)28(42)31(37)50-33(44)24-16-12-9-13-17-24/h7-17,25-31,39,42,46H,1,18-20H2,2-6H3

InChI Key

OCMIPFCAXYMOEC-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 diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Pimarane diterpenoid
Hydrophenanthrene
Phenanthrene
Tetracarboxylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Cyclitol or derivatives
Benzenoid
Monocyclic benzene moiety
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Carbonyl group
Alcohol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Primary 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	2.9	ALOGPS
logP	3.99	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	11.79	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	182.96 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	176.7 m³·mol⁻¹	ChemAxon
Polarizability	71.29 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

74821903

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7,10-bis(acetyloxy)-5-(benzoyloxy)-2-ethenyl-6,10a-dihydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-1-oxo-octahydro-3h-phenanthren-4-yl benzoate (NP0234249)

MOL for NP0234249 (7,10-bis(acetyloxy)-5-(benzoyloxy)-2-ethenyl-6,10a-dihydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-1-oxo-octahydro-3h-phenanthren-4-yl benzoate)

3D MOL for NP0234249 (7,10-bis(acetyloxy)-5-(benzoyloxy)-2-ethenyl-6,10a-dihydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-1-oxo-octahydro-3h-phenanthren-4-yl benzoate)

3D SDF for NP0234249 (7,10-bis(acetyloxy)-5-(benzoyloxy)-2-ethenyl-6,10a-dihydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-1-oxo-octahydro-3h-phenanthren-4-yl benzoate)

3D-SDF for NP0234249 (7,10-bis(acetyloxy)-5-(benzoyloxy)-2-ethenyl-6,10a-dihydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-1-oxo-octahydro-3h-phenanthren-4-yl benzoate)

PDB for NP0234249 (7,10-bis(acetyloxy)-5-(benzoyloxy)-2-ethenyl-6,10a-dihydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-1-oxo-octahydro-3h-phenanthren-4-yl benzoate)

3D PDB for NP0234249 (7,10-bis(acetyloxy)-5-(benzoyloxy)-2-ethenyl-6,10a-dihydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-1-oxo-octahydro-3h-phenanthren-4-yl benzoate)

SMILES for NP0234249 (7,10-bis(acetyloxy)-5-(benzoyloxy)-2-ethenyl-6,10a-dihydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-1-oxo-octahydro-3h-phenanthren-4-yl benzoate)

INCHI for NP0234249 (7,10-bis(acetyloxy)-5-(benzoyloxy)-2-ethenyl-6,10a-dihydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-1-oxo-octahydro-3h-phenanthren-4-yl benzoate)

Structure for NP0234249 (7,10-bis(acetyloxy)-5-(benzoyloxy)-2-ethenyl-6,10a-dihydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-1-oxo-octahydro-3h-phenanthren-4-yl benzoate)

3D Structure for NP0234249 (7,10-bis(acetyloxy)-5-(benzoyloxy)-2-ethenyl-6,10a-dihydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-1-oxo-octahydro-3h-phenanthren-4-yl benzoate)