NP-MRD: Showing NP-Card for methyl (2s)-5,7-dichloro-6'-methoxy-6-methyl-3,4'-dioxo-4-{[(1r,4r,5r,6s)-4,5,6-trihydroxy-2-(methoxycarbonyl)cyclohex-2-en-1-yl]oxy}spiro[1-benzofuran-2,1'-cyclohexane]-2',5'-diene-2'-carboxylate (NP0279800)

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Record Information

Version

2.0

Created at

2022-09-09 05:19:00 UTC

Updated at

2022-09-09 05:19:00 UTC

NP-MRD ID

NP0279800

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (2s)-5,7-dichloro-6'-methoxy-6-methyl-3,4'-dioxo-4-{[(1r,4r,5r,6s)-4,5,6-trihydroxy-2-(methoxycarbonyl)cyclohex-2-en-1-yl]oxy}spiro[1-benzofuran-2,1'-cyclohexane]-2',5'-diene-2'-carboxylate

Description

Sch 202596 belongs to the class of organic compounds known as shikimic acids and derivatves. These are cyclitols containing a cyclohexanecarboxylic acid substituted with three hydroxyl groups at positions 3, 4, and 5. Based on a literature review very few articles have been published on Sch 202596.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092207192D          

 39 42  0  0  1  0            999 V2000
    5.6180    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3325    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3325    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6180    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0470    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7614    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1904    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1904    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7614    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7614    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0470    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3325    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3325    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0470    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8675    0.7388    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0470    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7614   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3325   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3325   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6180    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6180    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8334    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8334    1.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3485    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8334   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3485   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1110   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1110    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3485    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6034    2.6261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1110    2.5559    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 26 27  1  6  0  0  0
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 34 35  2  0  0  0  0
 26 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
 38 39  1  0  0  0  0
M  END

     RDKit          3D

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   -2.8384    3.5564   -0.6276 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4873    3.7012    0.8621 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309092207192D          

 39 42  0  0  1  0            999 V2000
    5.6180    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3325    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4759    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0279800

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1OC1=C(Cl)C(C)=C(Cl)C2=C1C(=O)[C@@]1(O2)C(OC)=CC(=O)C=C1C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C25H22Cl2O12/c1-8-15(26)20(38-19-10(23(33)36-3)7-12(29)17(30)18(19)31)14-21(16(8)27)39-25(22(14)32)11(24(34)37-4)5-9(28)6-13(25)35-2/h5-7,12,17-19,29-31H,1-4H3/t12-,17-,18+,19-,25+/m1/s1

> <INCHI_KEY>
LNGFWDFUPRZMJI-VEHFIHCQSA-N

> <FORMULA>
C25H22Cl2O12

> <MOLECULAR_WEIGHT>
585.34

> <EXACT_MASS>
584.0488315

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
53.87932590661747

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2S)-5,7-dichloro-6'-methoxy-6-methyl-3,4'-dioxo-4-{[(1R,4R,5R,6S)-4,5,6-trihydroxy-2-(methoxycarbonyl)cyclohex-2-en-1-yl]oxy}-3H-spiro[1-benzofuran-2,1'-cyclohexane]-2',5'-diene-2'-carboxylate

> <JCHEM_LOGP>
1.389048407000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.809192727214192

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.69949811893439

> <JCHEM_PKA_STRONGEST_BASIC>
-3.385550738583494

> <JCHEM_POLAR_SURFACE_AREA>
175.11999999999995

> <JCHEM_REFRACTIVITY>
135.14029999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S)-5,7-dichloro-6'-methoxy-6-methyl-3,4'-dioxo-4-{[(1R,4R,5R,6S)-4,5,6-trihydroxy-2-(methoxycarbonyl)cyclohex-2-en-1-yl]oxy}spiro[1-benzofuran-2,1'-cyclohexane]-2',5'-diene-2'-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      10.487   9.240   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      11.821   8.470   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      11.821   6.930   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      10.487   6.160   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      13.154   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.488   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.822   6.160   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      17.155   6.930   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      15.822   4.620   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      17.155   3.850   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      14.488   3.850   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      14.488   2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      13.154   4.620   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      11.821   3.850   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      11.821   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.154   1.540   0.000  0.00  0.00           C+0
HETATM   17 Cl   UNK     0      14.686   1.379   0.000  0.00  0.00          Cl+0
HETATM   18  C   UNK     0      13.154   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.488  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.821  -0.770   0.000  0.00  0.00           C+0
HETATM   21 Cl   UNK     0      11.821  -2.310   0.000  0.00  0.00          Cl+0
HETATM   22  C   UNK     0      10.487   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.487   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.022   2.016   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.022   3.556   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.117   0.770   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.022  -0.476   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.347  -0.564   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.117  -1.897   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.347  -3.231   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.807  -0.564   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.037   0.770   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.497   0.770   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.807   2.104   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.347   2.104   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.117   3.437   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.593   4.902   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       7.347   4.771   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.807   4.771   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    5   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   23                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   27                                                  
CONECT   23   22   15   24                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28   35                                             
CONECT   27   26   22                                                       
CONECT   28   26   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   26   36                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₂₂Cl₂O₁₂

Average Mass

585.3400 Da

Monoisotopic Mass

584.04883 Da

IUPAC Name

methyl (2S)-5,7-dichloro-6'-methoxy-6-methyl-3,4'-dioxo-4-{[(1R,4R,5R,6S)-4,5,6-trihydroxy-2-(methoxycarbonyl)cyclohex-2-en-1-yl]oxy}-3H-spiro[1-benzofuran-2,1'-cyclohexane]-2',5'-diene-2'-carboxylate

Traditional Name

methyl (2S)-5,7-dichloro-6'-methoxy-6-methyl-3,4'-dioxo-4-{[(1R,4R,5R,6S)-4,5,6-trihydroxy-2-(methoxycarbonyl)cyclohex-2-en-1-yl]oxy}spiro[1-benzofuran-2,1'-cyclohexane]-2',5'-diene-2'-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1OC1=C(Cl)C(C)=C(Cl)C2=C1C(=O)[C@@]1(O2)C(OC)=CC(=O)C=C1C(=O)OC

InChI Identifier

InChI=1S/C25H22Cl2O12/c1-8-15(26)20(38-19-10(23(33)36-3)7-12(29)17(30)18(19)31)14-21(16(8)27)39-25(22(14)32)11(24(34)37-4)5-9(28)6-13(25)35-2/h5-7,12,17-19,29-31H,1-4H3/t12-,17-,18+,19-,25+/m1/s1

InChI Key

LNGFWDFUPRZMJI-VEHFIHCQSA-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

Description

Belongs to the class of organic compounds known as shikimic acids and derivatves. These are cyclitols containing a cyclohexanecarboxylic acid substituted with three hydroxyl groups at positions 3, 4, and 5.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Shikimic acids and derivatves

Alternative Parents

Substituents

Shikimic acid or derivatives
Coumaran
Benzofuran
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
Aryl chloride
Aryl halide
Benzenoid
Dicarboxylic acid or derivatives
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carboxylic acid ester
Cyclic ketone
Ketone
Secondary alcohol
Ether
Carboxylic acid derivative
Organoheterocyclic compound
Polyol
Oxacycle
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organohalogen compound
Organochloride
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	1.39	ChemAxon
pKa (Strongest Acidic)	12.7	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	175.12 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	135.14 m³·mol⁻¹	ChemAxon
Polarizability	53.88 Å³	ChemAxon
Number of Rings	4	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

9932733

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11758032

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (2s)-5,7-dichloro-6'-methoxy-6-methyl-3,4'-dioxo-4-{[(1r,4r,5r,6s)-4,5,6-trihydroxy-2-(methoxycarbonyl)cyclohex-2-en-1-yl]oxy}spiro[1-benzofuran-2,1'-cyclohexane]-2',5'-diene-2'-carboxylate (NP0279800)

MOL for NP0279800 (methyl (2s)-5,7-dichloro-6'-methoxy-6-methyl-3,4'-dioxo-4-{[(1r,4r,5r,6s)-4,5,6-trihydroxy-2-(methoxycarbonyl)cyclohex-2-en-1-yl]oxy}spiro[1-benzofuran-2,1'-cyclohexane]-2',5'-diene-2'-carboxylate)

3D MOL for NP0279800 (methyl (2s)-5,7-dichloro-6'-methoxy-6-methyl-3,4'-dioxo-4-{[(1r,4r,5r,6s)-4,5,6-trihydroxy-2-(methoxycarbonyl)cyclohex-2-en-1-yl]oxy}spiro[1-benzofuran-2,1'-cyclohexane]-2',5'-diene-2'-carboxylate)

3D SDF for NP0279800 (methyl (2s)-5,7-dichloro-6'-methoxy-6-methyl-3,4'-dioxo-4-{[(1r,4r,5r,6s)-4,5,6-trihydroxy-2-(methoxycarbonyl)cyclohex-2-en-1-yl]oxy}spiro[1-benzofuran-2,1'-cyclohexane]-2',5'-diene-2'-carboxylate)

3D-SDF for NP0279800 (methyl (2s)-5,7-dichloro-6'-methoxy-6-methyl-3,4'-dioxo-4-{[(1r,4r,5r,6s)-4,5,6-trihydroxy-2-(methoxycarbonyl)cyclohex-2-en-1-yl]oxy}spiro[1-benzofuran-2,1'-cyclohexane]-2',5'-diene-2'-carboxylate)

PDB for NP0279800 (methyl (2s)-5,7-dichloro-6'-methoxy-6-methyl-3,4'-dioxo-4-{[(1r,4r,5r,6s)-4,5,6-trihydroxy-2-(methoxycarbonyl)cyclohex-2-en-1-yl]oxy}spiro[1-benzofuran-2,1'-cyclohexane]-2',5'-diene-2'-carboxylate)

3D PDB for NP0279800 (methyl (2s)-5,7-dichloro-6'-methoxy-6-methyl-3,4'-dioxo-4-{[(1r,4r,5r,6s)-4,5,6-trihydroxy-2-(methoxycarbonyl)cyclohex-2-en-1-yl]oxy}spiro[1-benzofuran-2,1'-cyclohexane]-2',5'-diene-2'-carboxylate)

SMILES for NP0279800 (methyl (2s)-5,7-dichloro-6'-methoxy-6-methyl-3,4'-dioxo-4-{[(1r,4r,5r,6s)-4,5,6-trihydroxy-2-(methoxycarbonyl)cyclohex-2-en-1-yl]oxy}spiro[1-benzofuran-2,1'-cyclohexane]-2',5'-diene-2'-carboxylate)

INCHI for NP0279800 (methyl (2s)-5,7-dichloro-6'-methoxy-6-methyl-3,4'-dioxo-4-{[(1r,4r,5r,6s)-4,5,6-trihydroxy-2-(methoxycarbonyl)cyclohex-2-en-1-yl]oxy}spiro[1-benzofuran-2,1'-cyclohexane]-2',5'-diene-2'-carboxylate)

Structure for NP0279800 (methyl (2s)-5,7-dichloro-6'-methoxy-6-methyl-3,4'-dioxo-4-{[(1r,4r,5r,6s)-4,5,6-trihydroxy-2-(methoxycarbonyl)cyclohex-2-en-1-yl]oxy}spiro[1-benzofuran-2,1'-cyclohexane]-2',5'-diene-2'-carboxylate)

3D Structure for NP0279800 (methyl (2s)-5,7-dichloro-6'-methoxy-6-methyl-3,4'-dioxo-4-{[(1r,4r,5r,6s)-4,5,6-trihydroxy-2-(methoxycarbonyl)cyclohex-2-en-1-yl]oxy}spiro[1-benzofuran-2,1'-cyclohexane]-2',5'-diene-2'-carboxylate)