NP-MRD: Showing NP-Card for 10a,10'a-dimethyl (2's,5r,5's,6r,6'r,10as,10'as)-1,5,5',8,8'-pentahydroxy-6,6'-dimethyl-9,9'-dioxo-2',3'-dihydro-5h,5'h,6h,6'h,7h,7'h-[2,2'-bixanthene]-10a,10'a-dicarboxylate (NP0267543)

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Record Information

Version

2.0

Created at

2022-09-08 12:21:20 UTC

Updated at

2022-09-08 12:21:21 UTC

NP-MRD ID

NP0267543

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10a,10'a-dimethyl (2's,5r,5's,6r,6'r,10as,10'as)-1,5,5',8,8'-pentahydroxy-6,6'-dimethyl-9,9'-dioxo-2',3'-dihydro-5h,5'h,6h,6'h,7h,7'h-[2,2'-bixanthene]-10a,10'a-dicarboxylate

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082214212D          

 45 50  0  0  1  0            999 V2000
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0026   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4315   -6.6000    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
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  5 44  1  0  0  0  0
 44 45  1  6  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309082214212D          

 45 50  0  0  1  0            999 V2000
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   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7171   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0526  -10.2412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0874   -5.5201    0.0000 O   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  2  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  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
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 14 33  1  0  0  0  0
 10 34  1  0  0  0  0
 34 35  2  0  0  0  0
  7 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
  5 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
  5 44  1  0  0  0  0
 44 45  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0267543

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@]12OC3=CC[C@@H](C=C3C(=O)C1=C(O)C[C@@H](C)[C@@H]2O)C1=CC=C2O[C@@]3([C@H](O)[C@H](C)CC(O)=C3C(=O)C2=C1O)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C32H32O13/c1-12-9-17(33)22-25(36)16-11-14(5-7-19(16)44-31(22,27(12)38)29(40)42-3)15-6-8-20-21(24(15)35)26(37)23-18(34)10-13(2)28(39)32(23,45-20)30(41)43-4/h6-8,11-14,27-28,33-35,38-39H,5,9-10H2,1-4H3/t12-,13-,14+,27+,28-,31+,32+/m1/s1

> <INCHI_KEY>
ZOQMCHWWGATSNZ-KDIRRDIOSA-N

> <FORMULA>
C32H32O13

> <MOLECULAR_WEIGHT>
624.595

> <EXACT_MASS>
624.18429109

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
62.70390301365023

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10a,10'a-dimethyl (2S,5S,5'R,6R,6'R,10aS,10'aS)-1',5,5',8,8'-pentahydroxy-6,6'-dimethyl-9,9'-dioxo-3,5-dihydro-2H,5'H,6H,6'H,7H,7'H,9H,9'H,10aH,10'aH-[2,2'-bixanthene]-10a,10'a-dicarboxylate

> <JCHEM_LOGP>
1.4514531480000004

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.173974562549976

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.7776625145408795

> <JCHEM_PKA_STRONGEST_BASIC>
-3.493174139262841

> <JCHEM_POLAR_SURFACE_AREA>
206.34999999999997

> <JCHEM_REFRACTIVITY>
157.73390000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
10a,10'a-dimethyl (2'S,5R,5'S,6R,6'R,10aS,10'aS)-1,5,5',8,8'-pentahydroxy-6,6'-dimethyl-9,9'-dioxo-2',3'-dihydro-5H,5'H,6H,6'H,7H,7'H-[2,2'-bixanthene]-10a,10'a-dicarboxylate

> <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       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.336 -11.550   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      16.004 -12.320   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      18.672 -12.320   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      21.339 -12.320   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      22.673 -14.630   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      24.006 -16.940   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      21.339 -18.480   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.005 -17.710   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      20.632 -19.117   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      18.672 -18.480   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      18.672 -20.020   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      18.672 -16.940   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.336 -16.170   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.668 -16.170   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.763 -10.304   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   38   44                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   35                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   34                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   33                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   11   17                                                  
CONECT   17   16                                                            
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   28                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   20   29   33                                             
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31                                                            
CONECT   33   28   14                                                       
CONECT   34   10   35                                                       
CONECT   35   34    7   36                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36    5   39                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42    5   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₂O₁₃

Average Mass

624.5950 Da

Monoisotopic Mass

624.18429 Da

IUPAC Name

10a,10'a-dimethyl (2S,5S,5'R,6R,6'R,10aS,10'aS)-1',5,5',8,8'-pentahydroxy-6,6'-dimethyl-9,9'-dioxo-3,5-dihydro-2H,5'H,6H,6'H,7H,7'H,9H,9'H,10aH,10'aH-[2,2'-bixanthene]-10a,10'a-dicarboxylate

Traditional Name

10a,10'a-dimethyl (2'S,5R,5'S,6R,6'R,10aS,10'aS)-1,5,5',8,8'-pentahydroxy-6,6'-dimethyl-9,9'-dioxo-2',3'-dihydro-5H,5'H,6H,6'H,7H,7'H-[2,2'-bixanthene]-10a,10'a-dicarboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)[C@]12OC3=CC[C@@H](C=C3C(=O)C1=C(O)C[C@@H](C)[C@@H]2O)C1=CC=C2O[C@@]3([C@H](O)[C@H](C)CC(O)=C3C(=O)C2=C1O)C(=O)OC

InChI Identifier

InChI=1S/C32H32O13/c1-12-9-17(33)22-25(36)16-11-14(5-7-19(16)44-31(22,27(12)38)29(40)42-3)15-6-8-20-21(24(15)35)26(37)23-18(34)10-13(2)28(39)32(23,45-20)30(41)43-4/h6-8,11-14,27-28,33-35,38-39H,5,9-10H2,1-4H3/t12-,13-,14+,27+,28-,31+,32+/m1/s1

InChI Key

ZOQMCHWWGATSNZ-KDIRRDIOSA-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

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	1.45	ChemAxon
pKa (Strongest Acidic)	7.78	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	206.35 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	157.73 m³·mol⁻¹	ChemAxon
Polarizability	62.7 Å³	ChemAxon
Number of Rings	6	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

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 10a,10'a-dimethyl (2's,5r,5's,6r,6'r,10as,10'as)-1,5,5',8,8'-pentahydroxy-6,6'-dimethyl-9,9'-dioxo-2',3'-dihydro-5h,5'h,6h,6'h,7h,7'h-[2,2'-bixanthene]-10a,10'a-dicarboxylate (NP0267543)

MOL for NP0267543 (10a,10'a-dimethyl (2's,5r,5's,6r,6'r,10as,10'as)-1,5,5',8,8'-pentahydroxy-6,6'-dimethyl-9,9'-dioxo-2',3'-dihydro-5h,5'h,6h,6'h,7h,7'h-[2,2'-bixanthene]-10a,10'a-dicarboxylate)

3D MOL for NP0267543 (10a,10'a-dimethyl (2's,5r,5's,6r,6'r,10as,10'as)-1,5,5',8,8'-pentahydroxy-6,6'-dimethyl-9,9'-dioxo-2',3'-dihydro-5h,5'h,6h,6'h,7h,7'h-[2,2'-bixanthene]-10a,10'a-dicarboxylate)

3D SDF for NP0267543 (10a,10'a-dimethyl (2's,5r,5's,6r,6'r,10as,10'as)-1,5,5',8,8'-pentahydroxy-6,6'-dimethyl-9,9'-dioxo-2',3'-dihydro-5h,5'h,6h,6'h,7h,7'h-[2,2'-bixanthene]-10a,10'a-dicarboxylate)

3D-SDF for NP0267543 (10a,10'a-dimethyl (2's,5r,5's,6r,6'r,10as,10'as)-1,5,5',8,8'-pentahydroxy-6,6'-dimethyl-9,9'-dioxo-2',3'-dihydro-5h,5'h,6h,6'h,7h,7'h-[2,2'-bixanthene]-10a,10'a-dicarboxylate)

PDB for NP0267543 (10a,10'a-dimethyl (2's,5r,5's,6r,6'r,10as,10'as)-1,5,5',8,8'-pentahydroxy-6,6'-dimethyl-9,9'-dioxo-2',3'-dihydro-5h,5'h,6h,6'h,7h,7'h-[2,2'-bixanthene]-10a,10'a-dicarboxylate)

3D PDB for NP0267543 (10a,10'a-dimethyl (2's,5r,5's,6r,6'r,10as,10'as)-1,5,5',8,8'-pentahydroxy-6,6'-dimethyl-9,9'-dioxo-2',3'-dihydro-5h,5'h,6h,6'h,7h,7'h-[2,2'-bixanthene]-10a,10'a-dicarboxylate)

SMILES for NP0267543 (10a,10'a-dimethyl (2's,5r,5's,6r,6'r,10as,10'as)-1,5,5',8,8'-pentahydroxy-6,6'-dimethyl-9,9'-dioxo-2',3'-dihydro-5h,5'h,6h,6'h,7h,7'h-[2,2'-bixanthene]-10a,10'a-dicarboxylate)

INCHI for NP0267543 (10a,10'a-dimethyl (2's,5r,5's,6r,6'r,10as,10'as)-1,5,5',8,8'-pentahydroxy-6,6'-dimethyl-9,9'-dioxo-2',3'-dihydro-5h,5'h,6h,6'h,7h,7'h-[2,2'-bixanthene]-10a,10'a-dicarboxylate)

Structure for NP0267543 (10a,10'a-dimethyl (2's,5r,5's,6r,6'r,10as,10'as)-1,5,5',8,8'-pentahydroxy-6,6'-dimethyl-9,9'-dioxo-2',3'-dihydro-5h,5'h,6h,6'h,7h,7'h-[2,2'-bixanthene]-10a,10'a-dicarboxylate)

3D Structure for NP0267543 (10a,10'a-dimethyl (2's,5r,5's,6r,6'r,10as,10'as)-1,5,5',8,8'-pentahydroxy-6,6'-dimethyl-9,9'-dioxo-2',3'-dihydro-5h,5'h,6h,6'h,7h,7'h-[2,2'-bixanthene]-10a,10'a-dicarboxylate)