NP-MRD: Showing NP-Card for 13,14,16-tris(acetyloxy)-5,11,15,20-tetramethyl-6,18-dioxo-4,7,10,19-tetraoxapentacyclo[13.5.0.0³,⁵.0³,⁸.0⁹,¹¹]icosan-2-yl acetate (NP0245491)

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Record Information

Version

2.0

Created at

2022-09-07 06:35:41 UTC

Updated at

2022-09-07 06:35:41 UTC

NP-MRD ID

NP0245491

Secondary Accession Numbers

None

Natural Product Identification

Common Name

13,14,16-tris(acetyloxy)-5,11,15,20-tetramethyl-6,18-dioxo-4,7,10,19-tetraoxapentacyclo[13.5.0.0³,⁵.0³,⁸.0⁹,¹¹]icosan-2-yl acetate

Description

13,14,16-Tris(acetyloxy)-5,11,15,20-tetramethyl-6,18-dioxo-4,7,10,19-tetraoxapentacyclo[13.5.0.0³,⁵.0³,⁸.0⁹,¹¹]Icosan-2-yl acetate belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. 13,14,16-tris(acetyloxy)-5,11,15,20-tetramethyl-6,18-dioxo-4,7,10,19-tetraoxapentacyclo[13.5.0.0³,⁵.0³,⁸.0⁹,¹¹]icosan-2-yl acetate is found in Briareum excavatum. 13,14,16-Tris(acetyloxy)-5,11,15,20-tetramethyl-6,18-dioxo-4,7,10,19-tetraoxapentacyclo[13.5.0.0³,⁵.0³,⁸.0⁹,¹¹]Icosan-2-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241512032D          

 42 46  0  0  0  0            999 V2000
    4.4343    0.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2950   -1.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3955    1.9689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2476    2.8526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5643    3.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1208    1.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8429    0.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7121    1.3499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5322    1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1786    1.5381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 19 39  1  0  0  0  0
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 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004241512032D          

 42 46  0  0  0  0            999 V2000
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    5.4452   -0.7873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7231   -0.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    0.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2213   -0.2589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240    0.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8820    0.2891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    1.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4833    1.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7989    1.6392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9856    0.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6922    1.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9687    2.1290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3775    2.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5708    2.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6308    3.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4142    0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8468   -0.2941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7249   -0.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0556    0.5597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2141   -0.8604    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  2  0  0  0  0
  4  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
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 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
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 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
 25 32  1  0  0  0  0
 29 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
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 33 38  1  0  0  0  0
  2 38  1  0  0  0  0
 12 38  1  0  0  0  0
 19 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
M  END
> <DATABASE_ID>
NP0245491

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(=O)CC(OC(C)=O)C2(C)C1C(OC(C)=O)C13OC1(C)C(=O)OC3C1OC1(C)CC(OC(C)=O)C2OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H36O14/c1-11-19-21(39-15(5)32)28-23(40-24(34)27(28,8)42-28)22-25(6,41-22)10-16(36-12(2)29)20(38-14(4)31)26(19,7)17(37-13(3)30)9-18(33)35-11/h11,16-17,19-23H,9-10H2,1-8H3

> <INCHI_KEY>
CELXSEIYYIJXMO-UHFFFAOYSA-N

> <FORMULA>
C28H36O14

> <MOLECULAR_WEIGHT>
596.582

> <EXACT_MASS>
596.210505839

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
57.04864423292294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,13,16-tris(acetyloxy)-5,11,15,20-tetramethyl-6,18-dioxo-4,7,10,19-tetraoxapentacyclo[13.5.0.0³,⁵.0³,⁸.0⁹,¹¹]icosan-14-yl acetate

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
-0.09787096200000037

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.996723076320531

> <JCHEM_POLAR_SURFACE_AREA>
182.85999999999999

> <JCHEM_REFRACTIVITY>
131.89649999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,13,16-tris(acetyloxy)-5,11,15,20-tetramethyl-6,18-dioxo-4,7,10,19-tetraoxapentacyclo[13.5.0.0³,⁵.0³,⁸.0⁹,¹¹]icosan-14-yl acetate

> <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       8.279   0.150   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.593   0.397   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      10.584  -0.830   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      12.513  -0.860   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      13.519  -2.230   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      13.352   0.431   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.167   2.207   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      13.795   3.713   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      13.136   5.131   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.602   5.266   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      14.020   6.391   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.420   2.423   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.555   3.856   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.770   1.683   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      14.390   2.535   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      15.923   1.866   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      17.162   2.781   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      16.096   0.336   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.805   0.143   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.488  -0.657   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.138   0.083   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.480  -1.289   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.172  -1.456   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.822  -0.716   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.471   0.024   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.018  -0.485   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.085   0.741   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.503   0.607   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.962   2.007   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.712   3.004   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.083   3.062   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.437   1.563   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.753   2.363   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.096   4.013   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.954   5.209   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.458   4.844   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.387   6.687   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.104   1.623   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      14.618  -0.518   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      16.266  -0.399   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      16.938   0.986   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      17.129  -1.674   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   38                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13   14   38                                             
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   14   20   39                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   21   25                                                  
CONECT   25   24   26   32                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   25   29   33                                             
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   33    2   12                                                  
CONECT   39   19   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

View in JSmol

Synonyms

Value	Source
13,14,16-Tris(acetyloxy)-5,11,15,20-tetramethyl-6,18-dioxo-4,7,10,19-tetraoxapentacyclo[13.5.0.0,.0,.0,]icosan-2-yl acetic acid	Generator
13,14,16-Tris(acetyloxy)-5,11,15,20-tetramethyl-6,18-dioxo-4,7,10,19-tetraoxapentacyclo[13.5.0.0³,⁵.0³,⁸.0⁹,¹¹]icosan-2-yl acetic acid	Generator

Chemical Formula

C₂₈H₃₆O₁₄

Average Mass

596.5820 Da

Monoisotopic Mass

596.21051 Da

IUPAC Name

2,13,16-tris(acetyloxy)-5,11,15,20-tetramethyl-6,18-dioxo-4,7,10,19-tetraoxapentacyclo[13.5.0.0³,⁵.0³,⁸.0⁹,¹¹]icosan-14-yl acetate

Traditional Name

2,13,16-tris(acetyloxy)-5,11,15,20-tetramethyl-6,18-dioxo-4,7,10,19-tetraoxapentacyclo[13.5.0.0³,⁵.0³,⁸.0⁹,¹¹]icosan-14-yl acetate

CAS Registry Number

Not Available

SMILES

CC1OC(=O)CC(OC(C)=O)C2(C)C1C(OC(C)=O)C13OC1(C)C(=O)OC3C1OC1(C)CC(OC(C)=O)C2OC(C)=O

InChI Identifier

InChI=1S/C28H36O14/c1-11-19-21(39-15(5)32)28-23(40-24(34)27(28,8)42-28)22-25(6,41-22)10-16(36-12(2)29)20(38-14(4)31)26(19,7)17(37-13(3)30)9-18(33)35-11/h11,16-17,19-23H,9-10H2,1-8H3

InChI Key

CELXSEIYYIJXMO-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
Briareum excavatum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Caprolactone
Oxepane
Para-dioxane
Gamma butyrolactone
Tetrahydrofuran
Lactone
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Ether
Oxirane
Dialkyl ether
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	2.02	ALOGPS
logP	-0.098	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	182.86 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	131.9 m³·mol⁻¹	ChemAxon
Polarizability	57.05 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 13,14,16-tris(acetyloxy)-5,11,15,20-tetramethyl-6,18-dioxo-4,7,10,19-tetraoxapentacyclo[13.5.0.0³,⁵.0³,⁸.0⁹,¹¹]icosan-2-yl acetate (NP0245491)

MOL for NP0245491 (13,14,16-tris(acetyloxy)-5,11,15,20-tetramethyl-6,18-dioxo-4,7,10,19-tetraoxapentacyclo[13.5.0.0³,⁵.0³,⁸.0⁹,¹¹]icosan-2-yl acetate)

3D MOL for NP0245491 (13,14,16-tris(acetyloxy)-5,11,15,20-tetramethyl-6,18-dioxo-4,7,10,19-tetraoxapentacyclo[13.5.0.0³,⁵.0³,⁸.0⁹,¹¹]icosan-2-yl acetate)

3D SDF for NP0245491 (13,14,16-tris(acetyloxy)-5,11,15,20-tetramethyl-6,18-dioxo-4,7,10,19-tetraoxapentacyclo[13.5.0.0³,⁵.0³,⁸.0⁹,¹¹]icosan-2-yl acetate)

3D-SDF for NP0245491 (13,14,16-tris(acetyloxy)-5,11,15,20-tetramethyl-6,18-dioxo-4,7,10,19-tetraoxapentacyclo[13.5.0.0³,⁵.0³,⁸.0⁹,¹¹]icosan-2-yl acetate)

PDB for NP0245491 (13,14,16-tris(acetyloxy)-5,11,15,20-tetramethyl-6,18-dioxo-4,7,10,19-tetraoxapentacyclo[13.5.0.0³,⁵.0³,⁸.0⁹,¹¹]icosan-2-yl acetate)

3D PDB for NP0245491 (13,14,16-tris(acetyloxy)-5,11,15,20-tetramethyl-6,18-dioxo-4,7,10,19-tetraoxapentacyclo[13.5.0.0³,⁵.0³,⁸.0⁹,¹¹]icosan-2-yl acetate)

SMILES for NP0245491 (13,14,16-tris(acetyloxy)-5,11,15,20-tetramethyl-6,18-dioxo-4,7,10,19-tetraoxapentacyclo[13.5.0.0³,⁵.0³,⁸.0⁹,¹¹]icosan-2-yl acetate)

INCHI for NP0245491 (13,14,16-tris(acetyloxy)-5,11,15,20-tetramethyl-6,18-dioxo-4,7,10,19-tetraoxapentacyclo[13.5.0.0³,⁵.0³,⁸.0⁹,¹¹]icosan-2-yl acetate)

Structure for NP0245491 (13,14,16-tris(acetyloxy)-5,11,15,20-tetramethyl-6,18-dioxo-4,7,10,19-tetraoxapentacyclo[13.5.0.0³,⁵.0³,⁸.0⁹,¹¹]icosan-2-yl acetate)

3D Structure for NP0245491 (13,14,16-tris(acetyloxy)-5,11,15,20-tetramethyl-6,18-dioxo-4,7,10,19-tetraoxapentacyclo[13.5.0.0³,⁵.0³,⁸.0⁹,¹¹]icosan-2-yl acetate)