NP-MRD: Showing NP-Card for methyl 6'-(furan-3-carbonyl)-3-hydroxy-3',4,4,6',7'a-pentamethyl-6-oxo-octahydrodispiro[furo[3,2-c]pyran-2,1'-[2]benzofuran-7',2''-oxirane]-3''-carboxylate (NP0190182)

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Record Information

Version

2.0

Created at

2022-09-04 06:48:12 UTC

Updated at

2022-09-04 06:48:12 UTC

NP-MRD ID

NP0190182

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 6'-(furan-3-carbonyl)-3-hydroxy-3',4,4,6',7'a-pentamethyl-6-oxo-octahydrodispiro[furo[3,2-c]pyran-2,1'-[2]benzofuran-7',2''-oxirane]-3''-carboxylate

Description

Methyl 6'-(furan-3-carbonyl)-3-hydroxy-3',4,4,6',7'a-pentamethyl-6-oxo-dodecahydrodispiro[furo[3,2-c]pyran-2,1'-[2]benzofuran-7',2''-oxirane]-3''-carboxylate belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. methyl 6'-(furan-3-carbonyl)-3-hydroxy-3',4,4,6',7'a-pentamethyl-6-oxo-octahydrodispiro[furo[3,2-c]pyran-2,1'-[2]benzofuran-7',2''-oxirane]-3''-carboxylate is found in Harrisonia perforata. Methyl 6'-(furan-3-carbonyl)-3-hydroxy-3',4,4,6',7'a-pentamethyl-6-oxo-dodecahydrodispiro[furo[3,2-c]pyran-2,1'-[2]benzofuran-7',2''-oxirane]-3''-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251508372D          

 37 42  0  0  0  0            999 V2000
    6.1112   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6285   -1.2415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6965   -2.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5460   -2.8798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7608   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2351   -2.9458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9474   -2.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742   -2.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1262   -3.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384   -1.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6758   -1.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4490   -0.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7525   -0.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130    0.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5759   -0.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -0.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4777   -0.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1135   -1.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9296   -0.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2948   -1.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1387   -2.2933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226   -2.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4947   -3.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1773   -3.9374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6504   -1.9022    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  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
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 18 26  1  0  0  0  0
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  7 29  1  0  0  0  0
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 29 30  1  0  0  0  0
  8 31  1  0  0  0  0
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 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 33 37  1  0  0  0  0
M  END

     RDKit          3D

 71 76  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004251508372D          

 37 42  0  0  0  0            999 V2000
    6.1112   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6285   -1.2415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5759   -0.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7688   -2.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0288   -3.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532   -2.4925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6504   -1.9022    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  1  0  0  0  0
  6  7  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 16 29  1  0  0  0  0
  7 29  1  0  0  0  0
 12 29  1  0  0  0  0
 29 30  1  0  0  0  0
  8 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 33 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0190182

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1OC11C2(C)C(CCC1(C)C(=O)C1=COC=C1)C(C)OC21OC2CC(=O)OC(C)(C)C2C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H34O10/c1-13-15-7-9-24(4,19(29)14-8-10-33-12-14)26(21(37-26)22(31)32-6)25(15,5)27(34-13)20(30)18-16(35-27)11-17(28)36-23(18,2)3/h8,10,12-13,15-16,18,20-21,30H,7,9,11H2,1-6H3

> <INCHI_KEY>
XDGKUEYAPOSPHF-UHFFFAOYSA-N

> <FORMULA>
C27H34O10

> <MOLECULAR_WEIGHT>
518.559

> <EXACT_MASS>
518.215197295

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
51.85139463976817

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 6'-(furan-3-carbonyl)-3-hydroxy-3',4,4,6',7'a-pentamethyl-6-oxo-dodecahydrodispiro[furo[3,2-c]pyran-2,1'-[2]benzofuran-7',2''-oxirane]-3''-carboxylate

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.5212429716666653

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.852991964797532

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9705067845400936

> <JCHEM_POLAR_SURFACE_AREA>
134.03000000000003

> <JCHEM_REFRACTIVITY>
124.168

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 6'-(furan-3-carbonyl)-3-hydroxy-3',4,4,6',7'a-pentamethyl-6-oxo-octahydrodispiro[furo[3,2-c]pyran-2,1'-[2]benzofuran-7',2''-oxirane]-3''-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      11.408  -0.678   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.507  -2.317   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.634  -4.298   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      12.219  -5.376   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.887  -4.312   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.906  -5.499   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       7.368  -4.056   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.925  -4.593   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.836  -6.365   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.738  -3.611   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.995  -2.093   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.438  -1.556   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.005  -0.124   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.184   1.257   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.542  -0.220   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.925  -1.712   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.225  -0.886   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      11.412  -1.868   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.935  -1.642   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.892  -2.849   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      15.484  -2.595   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      13.326  -4.281   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      11.802  -4.506   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.103  -6.387   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.844  -5.985   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.845  -3.299   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.525  -3.228   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.114  -4.621   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.625  -2.537   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.467  -3.612   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.657  -5.810   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.064  -7.350   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.302  -5.075   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.920  -5.756   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.846  -4.653   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.563  -3.290   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.081  -3.551   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    7                                                  
CONECT    6    5    7                                                       
CONECT    7    6    5    8   29                                             
CONECT    8    7    9   10   31                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   29                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   27   29                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   18   27                                                  
CONECT   27   26   16   28                                                  
CONECT   28   27                                                            
CONECT   29   16    7   12   30                                             
CONECT   30   29                                                            
CONECT   31    8   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   37                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   33                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   84    0
END

View in JSmol

Synonyms

Value	Source
Methyl 6'-(furan-3-carbonyl)-3-hydroxy-3',4,4,6',7'a-pentamethyl-6-oxo-dodecahydrodispiro[furo[3,2-c]pyran-2,1'-[2]benzofuran-7',2''-oxirane]-3''-carboxylic acid	Generator

Chemical Formula

C₂₇H₃₄O₁₀

Average Mass

518.5590 Da

Monoisotopic Mass

518.21520 Da

IUPAC Name

methyl 6'-(furan-3-carbonyl)-3-hydroxy-3',4,4,6',7'a-pentamethyl-6-oxo-dodecahydrodispiro[furo[3,2-c]pyran-2,1'-[2]benzofuran-7',2''-oxirane]-3''-carboxylate

Traditional Name

methyl 6'-(furan-3-carbonyl)-3-hydroxy-3',4,4,6',7'a-pentamethyl-6-oxo-octahydrodispiro[furo[3,2-c]pyran-2,1'-[2]benzofuran-7',2''-oxirane]-3''-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1OC11C2(C)C(CCC1(C)C(=O)C1=COC=C1)C(C)OC21OC2CC(=O)OC(C)(C)C2C1O

InChI Identifier

InChI=1S/C27H34O10/c1-13-15-7-9-24(4,19(29)14-8-10-33-12-14)26(21(37-26)22(31)32-6)25(15,5)27(34-13)20(30)18-16(35-27)11-17(28)36-23(18,2)3/h8,10,12-13,15-16,18,20-21,30H,7,9,11H2,1-6H3

InChI Key

XDGKUEYAPOSPHF-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
Harrisonia perforata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl alkyl ketones

Alternative Parents

Substituents

Aryl alkyl ketone
Ketal
Delta valerolactone
Delta_valerolactone
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Oxirane carboxylic acid
Oxirane carboxylic acid or derivatives
Oxolane
Heteroaromatic compound
Methyl ester
Furan
Secondary alcohol
Carboxylic acid ester
Lactone
Ether
Oxirane
Acetal
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Aldehyde
Organic oxide
Hydrocarbon derivative
Alcohol
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	2.76	ALOGPS
logP	2.52	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	12.85	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	134.03 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	124.17 m³·mol⁻¹	ChemAxon
Polarizability	51.85 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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

85061270

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 6'-(furan-3-carbonyl)-3-hydroxy-3',4,4,6',7'a-pentamethyl-6-oxo-octahydrodispiro[furo[3,2-c]pyran-2,1'-[2]benzofuran-7',2''-oxirane]-3''-carboxylate (NP0190182)

MOL for NP0190182 (methyl 6'-(furan-3-carbonyl)-3-hydroxy-3',4,4,6',7'a-pentamethyl-6-oxo-octahydrodispiro[furo[3,2-c]pyran-2,1'-[2]benzofuran-7',2''-oxirane]-3''-carboxylate)

3D MOL for NP0190182 (methyl 6'-(furan-3-carbonyl)-3-hydroxy-3',4,4,6',7'a-pentamethyl-6-oxo-octahydrodispiro[furo[3,2-c]pyran-2,1'-[2]benzofuran-7',2''-oxirane]-3''-carboxylate)

3D SDF for NP0190182 (methyl 6'-(furan-3-carbonyl)-3-hydroxy-3',4,4,6',7'a-pentamethyl-6-oxo-octahydrodispiro[furo[3,2-c]pyran-2,1'-[2]benzofuran-7',2''-oxirane]-3''-carboxylate)

3D-SDF for NP0190182 (methyl 6'-(furan-3-carbonyl)-3-hydroxy-3',4,4,6',7'a-pentamethyl-6-oxo-octahydrodispiro[furo[3,2-c]pyran-2,1'-[2]benzofuran-7',2''-oxirane]-3''-carboxylate)

PDB for NP0190182 (methyl 6'-(furan-3-carbonyl)-3-hydroxy-3',4,4,6',7'a-pentamethyl-6-oxo-octahydrodispiro[furo[3,2-c]pyran-2,1'-[2]benzofuran-7',2''-oxirane]-3''-carboxylate)

3D PDB for NP0190182 (methyl 6'-(furan-3-carbonyl)-3-hydroxy-3',4,4,6',7'a-pentamethyl-6-oxo-octahydrodispiro[furo[3,2-c]pyran-2,1'-[2]benzofuran-7',2''-oxirane]-3''-carboxylate)

SMILES for NP0190182 (methyl 6'-(furan-3-carbonyl)-3-hydroxy-3',4,4,6',7'a-pentamethyl-6-oxo-octahydrodispiro[furo[3,2-c]pyran-2,1'-[2]benzofuran-7',2''-oxirane]-3''-carboxylate)

INCHI for NP0190182 (methyl 6'-(furan-3-carbonyl)-3-hydroxy-3',4,4,6',7'a-pentamethyl-6-oxo-octahydrodispiro[furo[3,2-c]pyran-2,1'-[2]benzofuran-7',2''-oxirane]-3''-carboxylate)

Structure for NP0190182 (methyl 6'-(furan-3-carbonyl)-3-hydroxy-3',4,4,6',7'a-pentamethyl-6-oxo-octahydrodispiro[furo[3,2-c]pyran-2,1'-[2]benzofuran-7',2''-oxirane]-3''-carboxylate)

3D Structure for NP0190182 (methyl 6'-(furan-3-carbonyl)-3-hydroxy-3',4,4,6',7'a-pentamethyl-6-oxo-octahydrodispiro[furo[3,2-c]pyran-2,1'-[2]benzofuran-7',2''-oxirane]-3''-carboxylate)