NP-MRD: Showing NP-Card for (1r,3r,4r,5r,7s,8s,9r,10e,12s,13s,14r)-4,9,13-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-8-yl benzoate (NP0268519)

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Record Information

Version

2.0

Created at

2022-09-08 13:40:29 UTC

Updated at

2022-09-08 13:40:29 UTC

NP-MRD ID

NP0268519

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3r,4r,5r,7s,8s,9r,10e,12s,13s,14r)-4,9,13-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-8-yl benzoate

Description

(1r,3r,4r,5r,7s,8s,9r,10e,12s,13s,14r)-4,9,13-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-8-yl benzoate is found in Euphorbia canariensis.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082215402D          

 43 47  0  0  1  0            999 V2000
   -0.9660   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2631   -0.5980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0960   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -0.2549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1340    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -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
    1.1355    0.8250    0.0000 C   0  0  1  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
    1.1355    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8970   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1520   -1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6670   -1.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9770   -1.2695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4619   -1.9370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1263   -2.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6113   -3.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059   -2.7769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2319   -0.4849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.8500    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    2.0625    0.0000 O   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
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    5.3837   -0.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  9 39  1  0  0  0  0
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 31 41  1  1  0  0  0
 30 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309082215402D          

 43 47  0  0  1  0            999 V2000
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    3.6113   -3.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059   -2.7769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2319   -0.4849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8842   -0.9901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6478   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7591    0.1397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3000   -1.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636   -0.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159   -1.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6046   -2.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8410   -2.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1887   -2.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    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    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  1  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
    1.8500    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    2.0625    0.0000 O   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  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 11 10  1  1  0  0  0
  5 11  1  0  0  0  0
  9 11  1  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
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 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
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 20 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
  9 39  1  0  0  0  0
 39 40  2  0  0  0  0
 31 41  1  1  0  0  0
 30 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0268519

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1C[C@@]23O[C@@]2(\C=C(C)\[C@@H](OC(C)=O)[C@@H](OC(=O)C2=CC=CC=C2)[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H](C)C3=O)C2(C)C)[C@H]1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O10/c1-16-14-33-29(41-21(6)36)17(2)15-32(33,43-33)28(37)18(3)26(40-20(5)35)23-24(31(23,7)8)27(25(16)39-19(4)34)42-30(38)22-12-10-9-11-13-22/h9-14,17-18,23-27,29H,15H2,1-8H3/b16-14+/t17-,18-,23+,24?,25-,26+,27+,29+,32+,33+/m1/s1

> <INCHI_KEY>
VFPUAXFWMSVDLU-GKDPWBJYSA-N

> <FORMULA>
C33H40O10

> <MOLECULAR_WEIGHT>
596.673

> <EXACT_MASS>
596.262147488

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
62.071656029627164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14R)-4,9,13-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0^{1,12}.0^{5,7}]hexadec-10-en-8-yl benzoate

> <JCHEM_LOGP>
4.338134623666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.756208053611633

> <JCHEM_PKA_STRONGEST_BASIC>
-4.3519468087486075

> <JCHEM_POLAR_SURFACE_AREA>
134.8

> <JCHEM_REFRACTIVITY>
151.47720000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14R)-4,9,13-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0^{1,12}.0^{5,7}]hexadec-10-en-8-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.803  -3.725   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.327  -2.261   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.358  -1.116   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.179  -1.941   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.655  -0.476   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.250   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.790   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.655   2.016   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.120   1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.453   0.770   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.120   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.541  -0.905   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.017  -2.370   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.112  -3.616   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.557  -2.370   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.462  -3.616   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.836  -5.023   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.741  -6.268   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.304  -5.184   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.033  -0.905   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.250  -1.848   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.676  -1.265   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.884   0.261   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.893  -2.208   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.319  -1.625   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.536  -2.568   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.329  -4.094   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.903  -4.677   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.686  -3.734   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.454  -0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.121   3.850   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.454   4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.454   6.160   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.788   3.850   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.787  -0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.453   2.310   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.453   3.850   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.788   0.770   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.050   1.653   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.050  -0.113   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   11                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11   39                                             
CONECT   10    9   11                                                       
CONECT   11   10    5    9   12                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   15   21   30                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   20   31   41                                                  
CONECT   31   30   32   41                                                  
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   32   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37    9   40                                                  
CONECT   40   39                                                            
CONECT   41   31   30   42   43                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₀O₁₀

Average Mass

596.6730 Da

Monoisotopic Mass

596.26215 Da

IUPAC Name

(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14R)-4,9,13-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0^{1,12}.0^{5,7}]hexadec-10-en-8-yl benzoate

Traditional Name

(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14R)-4,9,13-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0^{1,12}.0^{5,7}]hexadec-10-en-8-yl benzoate

CAS Registry Number

Not Available

SMILES

C[C@@H]1C[C@@]23O[C@@]2(\C=C(C)\[C@@H](OC(C)=O)[C@@H](OC(=O)C2=CC=CC=C2)[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H](C)C3=O)C2(C)C)[C@H]1OC(C)=O

InChI Identifier

InChI=1S/C33H40O10/c1-16-14-33-29(41-21(6)36)17(2)15-32(33,43-33)28(37)18(3)26(40-20(5)35)23-24(31(23,7)8)27(25(16)39-19(4)34)42-30(38)22-12-10-9-11-13-22/h9-14,17-18,23-27,29H,15H2,1-8H3/b16-14+/t17-,18-,23+,24?,25-,26+,27+,29+,32+,33+/m1/s1

InChI Key

VFPUAXFWMSVDLU-GKDPWBJYSA-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 canariensis	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	4.34	ChemAxon
pKa (Strongest Acidic)	16.76	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	134.8 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	151.48 m³·mol⁻¹	ChemAxon
Polarizability	62.07 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

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3r,4r,5r,7s,8s,9r,10e,12s,13s,14r)-4,9,13-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-8-yl benzoate (NP0268519)

MOL for NP0268519 ((1r,3r,4r,5r,7s,8s,9r,10e,12s,13s,14r)-4,9,13-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-8-yl benzoate)

3D MOL for NP0268519 ((1r,3r,4r,5r,7s,8s,9r,10e,12s,13s,14r)-4,9,13-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-8-yl benzoate)

3D SDF for NP0268519 ((1r,3r,4r,5r,7s,8s,9r,10e,12s,13s,14r)-4,9,13-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-8-yl benzoate)

3D-SDF for NP0268519 ((1r,3r,4r,5r,7s,8s,9r,10e,12s,13s,14r)-4,9,13-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-8-yl benzoate)

PDB for NP0268519 ((1r,3r,4r,5r,7s,8s,9r,10e,12s,13s,14r)-4,9,13-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-8-yl benzoate)

3D PDB for NP0268519 ((1r,3r,4r,5r,7s,8s,9r,10e,12s,13s,14r)-4,9,13-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-8-yl benzoate)

SMILES for NP0268519 ((1r,3r,4r,5r,7s,8s,9r,10e,12s,13s,14r)-4,9,13-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-8-yl benzoate)

INCHI for NP0268519 ((1r,3r,4r,5r,7s,8s,9r,10e,12s,13s,14r)-4,9,13-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-8-yl benzoate)

Structure for NP0268519 ((1r,3r,4r,5r,7s,8s,9r,10e,12s,13s,14r)-4,9,13-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-8-yl benzoate)

3D Structure for NP0268519 ((1r,3r,4r,5r,7s,8s,9r,10e,12s,13s,14r)-4,9,13-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-8-yl benzoate)