NP-MRD: Showing NP-Card for 9-{5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0³,⁸]tetradecan-12-yl}-4a,8,12b-trihydroxy-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)-2,4-dihydrotetraphene-1,7,12-trione (NP0254730)

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Record Information

Version

2.0

Created at

2022-09-07 18:59:02 UTC

Updated at

2022-09-07 18:59:02 UTC

NP-MRD ID

NP0254730

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9-{5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0³,⁸]tetradecan-12-yl}-4a,8,12b-trihydroxy-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)-2,4-dihydrotetraphene-1,7,12-trione

Description

9-{5,14-Dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0³,⁸]Tetradecan-12-yl}-4a,8,12b-trihydroxy-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)-1,2,3,4,4a,7,12,12b-octahydrotetraphene-1,7,12-trione belongs to the class of organic compounds known as angucyclines. These are polyketides with a structure based on then benz[a]anthracene skeleton, with the particularity that the central ring of the anthracene moiety is a para-quinone. 9-{5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0³,⁸]tetradecan-12-yl}-4a,8,12b-trihydroxy-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)-2,4-dihydrotetraphene-1,7,12-trione is found in Streptomyces nodosus. 9-{5,14-Dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0³,⁸]Tetradecan-12-yl}-4a,8,12b-trihydroxy-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)-1,2,3,4,4a,7,12,12b-octahydrotetraphene-1,7,12-trione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191521452D          

 59 67  0  0  0  0            999 V2000
  -10.1464    3.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9912    3.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0858    2.5308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5555    1.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7431    2.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2128    1.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4949    0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9646    0.0028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3074    0.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8377    1.1235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  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  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  2  0  0  0  0
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 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  9 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 21 22  2  0  0  0  0
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 28 29  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 18 31  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  2  0  0  0  0
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M  END

     RDKit          3D

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M  END


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M  END
> <DATABASE_ID>
NP0254730

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(CCC1OC1CCC(=O)C(C)O1)OC1(C)CC(=O)C2(O)C3=C(C=CC2(O)C1)C(=O)C1=C(O)C(=CC=C1C3=O)C1CC2OC3CC(=O)C(C)OC3OC2C(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C43H50O16/c1-18-25(44)8-10-32(53-18)57-27-9-11-33(54-20(27)3)59-41(5)16-31(46)43(51)35-24(12-13-42(43,50)17-41)37(48)34-23(38(35)49)7-6-22(36(34)47)28-15-29-39(21(4)52-28)58-40-30(56-29)14-26(45)19(2)55-40/h6-7,12-13,18-21,27-30,32-33,39-40,47,50-51H,8-11,14-17H2,1-5H3

> <INCHI_KEY>
XZOQKDMLEUWFDT-UHFFFAOYSA-N

> <FORMULA>
C43H50O16

> <MOLECULAR_WEIGHT>
822.857

> <EXACT_MASS>
822.30988553

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
86.7344884983022

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-{5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0³,⁸]tetradecan-12-yl}-4a,8,12b-trihydroxy-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)-1,2,3,4,4a,7,12,12b-octahydrotetraphene-1,7,12-trione

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
3.0836691393333315

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.154842200566106

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.789802378834701

> <JCHEM_PKA_STRONGEST_BASIC>
-3.71466614214443

> <JCHEM_POLAR_SURFACE_AREA>
219.87999999999994

> <JCHEM_REFRACTIVITY>
203.25389999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-{5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0³,⁸]tetradecan-12-yl}-4a,8,12b-trihydroxy-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)-2,4-dihydrotetraphene-1,7,12-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0     -18.940   7.083   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -17.423   7.351   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -16.897   8.798   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0     -15.380   9.065   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.390   7.886   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -14.917   6.439   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -16.434   6.171   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0     -16.960   4.724   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0     -15.970   3.544   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -14.454   3.812   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -13.464   2.632   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -13.991   1.185   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0     -13.001   0.005   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0     -15.507   0.918   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -16.034  -0.530   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0     -16.497   2.097   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0     -14.853  10.513   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -13.337  10.780   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -13.864  12.227   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -13.337   9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -12.003   8.470   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -12.003   6.930   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -10.669   7.700   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.002  10.780   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.336  11.550   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -10.669  10.780   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -10.669  12.320   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -12.003  11.550   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.335   9.240   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -10.669   6.160   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   17                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    9                                                       
CONECT   17    4   18                                                       
CONECT   18   17   19   20   31                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25   29                                             
CONECT   24   23                                                            
CONECT   25   23   26   41                                                  
CONECT   26   25   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   23   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   18                                                       
CONECT   32   26   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   40                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   43                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   34   41                                                  
CONECT   41   40   25   42                                                  
CONECT   42   41                                                            
CONECT   43   37   44   59                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   56                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   54                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   47   55                                                  
CONECT   55   54   56                                                       
CONECT   56   55   45   57                                                  
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   43                                                       
MASTER        0    0    0    0    0    0    0    0   59    0  134    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₅₀O₁₆

Average Mass

822.8570 Da

Monoisotopic Mass

822.30989 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1OC(CCC1OC1CCC(=O)C(C)O1)OC1(C)CC(=O)C2(O)C3=C(C=CC2(O)C1)C(=O)C1=C(O)C(=CC=C1C3=O)C1CC2OC3CC(=O)C(C)OC3OC2C(C)O1

InChI Identifier

InChI=1S/C43H50O16/c1-18-25(44)8-10-32(53-18)57-27-9-11-33(54-20(27)3)59-41(5)16-31(46)43(51)35-24(12-13-42(43,50)17-41)37(48)34-23(38(35)49)7-6-22(36(34)47)28-15-29-39(21(4)52-28)58-40-30(56-29)14-26(45)19(2)55-40/h6-7,12-13,18-21,27-30,32-33,39-40,47,50-51H,8-11,14-17H2,1-5H3

InChI Key

XZOQKDMLEUWFDT-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
Streptomyces nodosus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as angucyclines. These are polyketides with a structure based on then benz[a]anthracene skeleton, with the particularity that the central ring of the anthracene moiety is a para-quinone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Angucyclines

Sub Class

Not Available

Direct Parent

Angucyclines

Alternative Parents

Substituents

Angucycline core
9,10-anthraquinone
Anthraquinone
Hydroxyanthraquinone
Naphthalene
Pyranodioxin
Quinone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Para-dioxane
Oxane
Benzenoid
Vinylogous acid
Tertiary alcohol
Cyclic alcohol
Cyclic ketone
1,2-diol
Ketone
Organoheterocyclic compound
Acetal
Polyol
Dialkyl ether
Ether
Oxacycle
Carbonyl group
Organooxygen compound
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
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	2.95	ALOGPS
logP	3.08	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	7.79	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	219.88 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	203.25 m³·mol⁻¹	ChemAxon
Polarizability	86.73 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

127274

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 9-{5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0³,⁸]tetradecan-12-yl}-4a,8,12b-trihydroxy-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)-2,4-dihydrotetraphene-1,7,12-trione (NP0254730)

MOL for NP0254730 (9-{5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0³,⁸]tetradecan-12-yl}-4a,8,12b-trihydroxy-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)-2,4-dihydrotetraphene-1,7,12-trione)

3D MOL for NP0254730 (9-{5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0³,⁸]tetradecan-12-yl}-4a,8,12b-trihydroxy-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)-2,4-dihydrotetraphene-1,7,12-trione)

3D SDF for NP0254730 (9-{5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0³,⁸]tetradecan-12-yl}-4a,8,12b-trihydroxy-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)-2,4-dihydrotetraphene-1,7,12-trione)

3D-SDF for NP0254730 (9-{5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0³,⁸]tetradecan-12-yl}-4a,8,12b-trihydroxy-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)-2,4-dihydrotetraphene-1,7,12-trione)

PDB for NP0254730 (9-{5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0³,⁸]tetradecan-12-yl}-4a,8,12b-trihydroxy-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)-2,4-dihydrotetraphene-1,7,12-trione)

3D PDB for NP0254730 (9-{5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0³,⁸]tetradecan-12-yl}-4a,8,12b-trihydroxy-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)-2,4-dihydrotetraphene-1,7,12-trione)

SMILES for NP0254730 (9-{5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0³,⁸]tetradecan-12-yl}-4a,8,12b-trihydroxy-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)-2,4-dihydrotetraphene-1,7,12-trione)

INCHI for NP0254730 (9-{5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0³,⁸]tetradecan-12-yl}-4a,8,12b-trihydroxy-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)-2,4-dihydrotetraphene-1,7,12-trione)

Structure for NP0254730 (9-{5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0³,⁸]tetradecan-12-yl}-4a,8,12b-trihydroxy-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)-2,4-dihydrotetraphene-1,7,12-trione)

3D Structure for NP0254730 (9-{5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0³,⁸]tetradecan-12-yl}-4a,8,12b-trihydroxy-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)-2,4-dihydrotetraphene-1,7,12-trione)