NP-MRD: Showing NP-Card for 4,13-bis(acetyloxy)-8-methoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-9-yl benzoate (NP0172409)

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Record Information

Version

2.0

Created at

2022-09-03 09:19:43 UTC

Updated at

2022-09-03 09:19:43 UTC

NP-MRD ID

NP0172409

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,13-bis(acetyloxy)-8-methoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-9-yl benzoate

Description

4,13-Bis(acetyloxy)-8-methoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]Hexadec-10-en-9-yl benzoate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 4,13-bis(acetyloxy)-8-methoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-9-yl benzoate is found in Euphorbia pekinensis and Euphorbia trigona. 4,13-Bis(acetyloxy)-8-methoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]Hexadec-10-en-9-yl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241512442D          

 41 45  0  0  0  0            999 V2000
    4.6478    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8842    1.8151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2319    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9770    2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619    2.7620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2824    2.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6179    1.9221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7673    3.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4317    4.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9167    4.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7372    4.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    3.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5878    3.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1520    2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0960    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6480    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3930    3.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550    2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7079    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3837   -0.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6670    2.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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  8 13  1  0  0  0  0
  4 14  1  0  0  0  0
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 16 22  1  0  0  0  0
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 31 36  1  0  0  0  0
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  3 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 14 41  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004241512442D          

 41 45  0  0  0  0            999 V2000
    4.6478    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8842    1.8151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4619    2.7620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6179    1.9221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7673    3.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9167    4.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7372    4.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    3.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9590    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0960    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6480    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3930    3.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550    2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3837    0.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3837   -0.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6670    2.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 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
  8 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  1  0  0  0  0
 17 18  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  1  0  0  0  0
 20 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
  3 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 14 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0172409

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C2C(C(OC(C)=O)C(C)C(=O)C34CC(C)C(OC(C)=O)C3(O4)C=C(C)C1OC(=O)C1=CC=CC=C1)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H40O9/c1-16-14-32-28(39-20(5)34)17(2)15-31(32,41-32)27(35)18(3)25(38-19(4)33)22-23(30(22,6)7)26(37-8)24(16)40-29(36)21-12-10-9-11-13-21/h9-14,17-18,22-26,28H,15H2,1-8H3

> <INCHI_KEY>
NBYQMPZGRGKCBO-UHFFFAOYSA-N

> <FORMULA>
C32H40O9

> <MOLECULAR_WEIGHT>
568.663

> <EXACT_MASS>
568.267232868

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
60.09732785670123

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,13-bis(acetyloxy)-8-methoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-9-yl benzoate

> <ALOGPS_LOGP>
4.20

> <JCHEM_LOGP>
4.540135716999998

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.839389103535527

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9358946692446897

> <JCHEM_POLAR_SURFACE_AREA>
117.73000000000002

> <JCHEM_REFRACTIVITY>
147.07690000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,13-bis(acetyloxy)-8-methoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-9-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       8.676   2.805   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.250   3.388   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.033   2.445   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.557   3.910   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.462   5.156   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       7.994   4.995   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.620   3.588   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.899   6.241   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.273   7.647   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.178   8.893   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.709   8.732   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.336   7.325   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.431   6.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.017   3.910   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.541   2.445   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.120   1.540   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.453   0.770   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.120   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.655  -0.476   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.250   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.790   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.655   2.016   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.179   3.481   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.210   4.625   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.734   6.090   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.716   4.305   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.453  -0.770   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.453  -2.310   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.121  -2.310   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.454  -3.080   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.788  -2.310   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.454  -4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.454  -0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.788   0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.050   1.653   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.050  -0.113   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.112   5.156   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   37                                                  
CONECT    4    3    5   14                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14    4   15   41                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18   22                                             
CONECT   17   16   18                                                       
CONECT   18   17   16   19   27                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   16   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   18   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   31   37   38                                                  
CONECT   37   36    3   38                                                  
CONECT   38   37   36   39   40                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   14                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

View in JSmol

Synonyms

Value	Source
4,13-Bis(acetyloxy)-8-methoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0,.0,]hexadec-10-en-9-yl benzoic acid	Generator
4,13-Bis(acetyloxy)-8-methoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-9-yl benzoic acid	Generator

Chemical Formula

C₃₂H₄₀O₉

Average Mass

568.6630 Da

Monoisotopic Mass

568.26723 Da

IUPAC Name

4,13-bis(acetyloxy)-8-methoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-9-yl benzoate

Traditional Name

4,13-bis(acetyloxy)-8-methoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-9-yl benzoate

CAS Registry Number

Not Available

SMILES

COC1C2C(C(OC(C)=O)C(C)C(=O)C34CC(C)C(OC(C)=O)C3(O4)C=C(C)C1OC(=O)C1=CC=CC=C1)C2(C)C

InChI Identifier

InChI=1S/C32H40O9/c1-16-14-32-28(39-20(5)34)17(2)15-31(32,41-32)27(35)18(3)25(38-19(4)33)22-23(30(22,6)7)26(37-8)24(16)40-29(36)21-12-10-9-11-13-21/h9-14,17-18,22-26,28H,15H2,1-8H3

InChI Key

NBYQMPZGRGKCBO-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
Euphorbia pekinensis	LOTUS Database	35616633
Euphorbia trigona	LOTUS Database	35616633

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

Ingol
Diterpenoid
Lathyrane diterpenoid
Benzoate ester
Benzoic acid or derivatives
Tricarboxylic acid or derivatives
Benzoyl
Monocyclic benzene moiety
Benzenoid
Oxane
Carboxylic acid ester
Ketone
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Dialkyl ether
Ether
Oxirane
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	4.2	ALOGPS
logP	4.54	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	16.84	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	117.73 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	147.08 m³·mol⁻¹	ChemAxon
Polarizability	60.1 Å³	ChemAxon
Number of Rings	5	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,13-bis(acetyloxy)-8-methoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-9-yl benzoate (NP0172409)

MOL for NP0172409 (4,13-bis(acetyloxy)-8-methoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-9-yl benzoate)

3D MOL for NP0172409 (4,13-bis(acetyloxy)-8-methoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-9-yl benzoate)

3D SDF for NP0172409 (4,13-bis(acetyloxy)-8-methoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-9-yl benzoate)

3D-SDF for NP0172409 (4,13-bis(acetyloxy)-8-methoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-9-yl benzoate)

PDB for NP0172409 (4,13-bis(acetyloxy)-8-methoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-9-yl benzoate)

3D PDB for NP0172409 (4,13-bis(acetyloxy)-8-methoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-9-yl benzoate)

SMILES for NP0172409 (4,13-bis(acetyloxy)-8-methoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-9-yl benzoate)

INCHI for NP0172409 (4,13-bis(acetyloxy)-8-methoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-9-yl benzoate)

Structure for NP0172409 (4,13-bis(acetyloxy)-8-methoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-9-yl benzoate)

3D Structure for NP0172409 (4,13-bis(acetyloxy)-8-methoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-9-yl benzoate)