NP-MRD: Showing NP-Card for methyl 4'-chloro-4''-heptyl-5-hydroxy-8'-methoxy-7-methyl-2'',3',4-trioxodispiro[1,3-benzodioxine-2,2'-bicyclo[2.2.2]octane-5',3''-fura]-7'-ene-1'-carboxylate (NP0149939)

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Record Information

Version

1.0

Created at

2022-09-02 05:54:22 UTC

Updated at

2022-09-02 05:54:22 UTC

NP-MRD ID

NP0149939

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 4'-chloro-4''-heptyl-5-hydroxy-8'-methoxy-7-methyl-2'',3',4-trioxodispiro[1,3-benzodioxine-2,2'-bicyclo[2.2.2]octane-5',3''-fura]-7'-ene-1'-carboxylate

Description

Methyl 4'-chloro-4''-heptyl-5-hydroxy-8'-methoxy-7-methyl-2'',3',4-trioxo-2''H,4H-dispiro[1,3-benzodioxine-2,2'-bicyclo[2.2.2]Octane-5',3''-fura]-7'-ene-1'-carboxylate belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. methyl 4'-chloro-4''-heptyl-5-hydroxy-8'-methoxy-7-methyl-2'',3',4-trioxodispiro[1,3-benzodioxine-2,2'-bicyclo[2.2.2]octane-5',3''-fura]-7'-ene-1'-carboxylate is found in Pseudopestalotiopsis theae. Based on a literature review very few articles have been published on methyl 4'-chloro-4''-heptyl-5-hydroxy-8'-methoxy-7-methyl-2'',3',4-trioxo-2''H,4H-dispiro[1,3-benzodioxine-2,2'-bicyclo[2.2.2]Octane-5',3''-fura]-7'-ene-1'-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022207542D          

 40 44  0  0  0  0            999 V2000
   -0.1271   -5.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5026   -5.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0541   -4.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4296   -3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0189   -3.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566   -2.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0146   -1.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2836   -0.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0986   -0.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2287   -0.0401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4940    0.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3660    1.1504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1994    0.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2394   -0.6276    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
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 11 13  1  0  0  0  0
  8 13  1  0  0  0  0
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 38 39  2  0  0  0  0
 32 39  1  0  0  0  0
 39 40  1  0  0  0  0
 28 40  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309022207542D          

 40 44  0  0  0  0            999 V2000
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    4.1635    0.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4581    1.1738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6834   -0.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3888   -1.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9087   -1.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741   -1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541   -0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2394   -0.6276    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  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 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
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 15 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 32 39  1  0  0  0  0
 39 40  1  0  0  0  0
 28 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0149939

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC1=COC(=O)C11CC2(C=C(OC)C1(Cl)C(=O)C21OC(=O)C2=C(O)C=C(C)C=C2O1)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C29H31ClO10/c1-5-6-7-8-9-10-17-14-38-25(35)27(17)15-26(24(34)37-4)13-20(36-3)28(27,30)23(33)29(26)39-19-12-16(2)11-18(31)21(19)22(32)40-29/h11-14,31H,5-10,15H2,1-4H3

> <INCHI_KEY>
NIAIYYLCQCGINE-UHFFFAOYSA-N

> <FORMULA>
C29H31ClO10

> <MOLECULAR_WEIGHT>
575.01

> <EXACT_MASS>
574.1605749

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
56.86975143235709

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 4'-chloro-4''-heptyl-5-hydroxy-8'-methoxy-7-methyl-2'',3',4-trioxo-2''H,4H-dispiro[1,3-benzodioxine-2,2'-bicyclo[2.2.2]octane-5',3''-fura]-7'-ene-1'-carboxylate

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
6.4725212679999995

> <ALOGPS_LOGS>
-5.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.794201242788226

> <JCHEM_PKA_STRONGEST_BASIC>
-4.048431700965872

> <JCHEM_POLAR_SURFACE_AREA>
134.66000000000003

> <JCHEM_REFRACTIVITY>
142.27289999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4'-chloro-4''-heptyl-5-hydroxy-8'-methoxy-7-methyl-2'',3',4-trioxodispiro[1,3-benzodioxine-2,2'-bicyclo[2.2.2]octane-5',3''-fura]-7'-ene-1'-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.237 -11.197   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.938  -9.826   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.101  -8.534   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.802  -7.162   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.035  -5.870   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.666  -4.498   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.027  -3.295   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.529  -1.835   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.051  -1.596   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.293  -0.075   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.922   0.626   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.683   2.147   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.031  -0.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.718   0.977   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.239   1.220   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.789   2.658   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.310   2.901   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.818   3.854   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.368   5.292   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.112   0.169   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.745  -0.790   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.385  -0.068   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.920  -0.885   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.139  -1.657   0.000  0.00  0.00           C+0
HETATM   25 Cl   UNK     0       0.589  -3.095   0.000  0.00  0.00          Cl+0
HETATM   26  C   UNK     0       2.659  -1.414   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.630  -2.610   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.210   0.024   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.760   1.463   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.280   1.705   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.830   3.144   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.251   0.510   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.772   0.753   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.322   2.191   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.742  -0.443   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.192  -1.881   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.163  -3.077   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.672  -2.124   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.701  -0.929   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.180  -1.171   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    8   14   24                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   20   28                                             
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18                                                            
CONECT   20   15   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   13   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   15   29   40                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   39                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   32   40                                                  
CONECT   40   39   28                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

View in JSmol

Synonyms

Value	Source
Methyl 4'-chloro-4''-heptyl-5-hydroxy-8'-methoxy-7-methyl-2'',3',4-trioxo-2''h,4H-dispiro[1,3-benzodioxine-2,2'-bicyclo[2.2.2]octane-5',3''-fura]-7'-ene-1'-carboxylic acid	Generator

Chemical Formula

C₂₉H₃₁ClO₁₀

Average Mass

575.0100 Da

Monoisotopic Mass

574.16057 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCCC1=COC(=O)C11CC2(C=C(OC)C1(Cl)C(=O)C21OC(=O)C2=C(O)C=C(C)C=C2O1)C(=O)OC

InChI Identifier

InChI=1S/C29H31ClO10/c1-5-6-7-8-9-10-17-14-38-25(35)27(17)15-26(24(34)37-4)13-20(36-3)28(27,30)23(33)29(26)39-19-12-16(2)11-18(31)21(19)22(32)40-29/h11-14,31H,5-10,15H2,1-4H3

InChI Key

NIAIYYLCQCGINE-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
Pseudopestalotiopsis theae	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Ketal
Cyclohexenone
Benzenoid
Alpha-haloketone
Alpha-chloroketone
Vinylogous acid
Methyl ester
Enol ester
Dihydrofuran
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organochloride
Organohalogen compound
Carbonyl group
Alkyl halide
Alkyl chloride
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

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

162816008

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 4'-chloro-4''-heptyl-5-hydroxy-8'-methoxy-7-methyl-2'',3',4-trioxodispiro[1,3-benzodioxine-2,2'-bicyclo[2.2.2]octane-5',3''-fura]-7'-ene-1'-carboxylate (NP0149939)

MOL for NP0149939 (methyl 4'-chloro-4''-heptyl-5-hydroxy-8'-methoxy-7-methyl-2'',3',4-trioxodispiro[1,3-benzodioxine-2,2'-bicyclo[2.2.2]octane-5',3''-fura]-7'-ene-1'-carboxylate)

3D MOL for NP0149939 (methyl 4'-chloro-4''-heptyl-5-hydroxy-8'-methoxy-7-methyl-2'',3',4-trioxodispiro[1,3-benzodioxine-2,2'-bicyclo[2.2.2]octane-5',3''-fura]-7'-ene-1'-carboxylate)

3D SDF for NP0149939 (methyl 4'-chloro-4''-heptyl-5-hydroxy-8'-methoxy-7-methyl-2'',3',4-trioxodispiro[1,3-benzodioxine-2,2'-bicyclo[2.2.2]octane-5',3''-fura]-7'-ene-1'-carboxylate)

3D-SDF for NP0149939 (methyl 4'-chloro-4''-heptyl-5-hydroxy-8'-methoxy-7-methyl-2'',3',4-trioxodispiro[1,3-benzodioxine-2,2'-bicyclo[2.2.2]octane-5',3''-fura]-7'-ene-1'-carboxylate)

PDB for NP0149939 (methyl 4'-chloro-4''-heptyl-5-hydroxy-8'-methoxy-7-methyl-2'',3',4-trioxodispiro[1,3-benzodioxine-2,2'-bicyclo[2.2.2]octane-5',3''-fura]-7'-ene-1'-carboxylate)

3D PDB for NP0149939 (methyl 4'-chloro-4''-heptyl-5-hydroxy-8'-methoxy-7-methyl-2'',3',4-trioxodispiro[1,3-benzodioxine-2,2'-bicyclo[2.2.2]octane-5',3''-fura]-7'-ene-1'-carboxylate)

SMILES for NP0149939 (methyl 4'-chloro-4''-heptyl-5-hydroxy-8'-methoxy-7-methyl-2'',3',4-trioxodispiro[1,3-benzodioxine-2,2'-bicyclo[2.2.2]octane-5',3''-fura]-7'-ene-1'-carboxylate)

INCHI for NP0149939 (methyl 4'-chloro-4''-heptyl-5-hydroxy-8'-methoxy-7-methyl-2'',3',4-trioxodispiro[1,3-benzodioxine-2,2'-bicyclo[2.2.2]octane-5',3''-fura]-7'-ene-1'-carboxylate)

Structure for NP0149939 (methyl 4'-chloro-4''-heptyl-5-hydroxy-8'-methoxy-7-methyl-2'',3',4-trioxodispiro[1,3-benzodioxine-2,2'-bicyclo[2.2.2]octane-5',3''-fura]-7'-ene-1'-carboxylate)

3D Structure for NP0149939 (methyl 4'-chloro-4''-heptyl-5-hydroxy-8'-methoxy-7-methyl-2'',3',4-trioxodispiro[1,3-benzodioxine-2,2'-bicyclo[2.2.2]octane-5',3''-fura]-7'-ene-1'-carboxylate)