NP-MRD: Showing NP-Card for (1'r,2r,2's,4'r,5's,6'r,8'r,11'r)-5'-[(2s,3ar,6as)-hexahydrofuro[2,3-b]furan-2-yl]-2'-(acetyloxy)-4',5'-dimethyl-12'-oxaspiro[oxirane-2,10'-tricyclo[6.2.2.0¹,⁶]dodecan]-11'-yl (2r)-2-methylbutanoate (NP0331066)

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Record Information

Version

2.0

Created at

2022-09-12 17:02:47 UTC

Updated at

2022-09-12 17:02:47 UTC

NP-MRD ID

NP0331066

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1'r,2r,2's,4'r,5's,6'r,8'r,11'r)-5'-[(2s,3ar,6as)-hexahydrofuro[2,3-b]furan-2-yl]-2'-(acetyloxy)-4',5'-dimethyl-12'-oxaspiro[oxirane-2,10'-tricyclo[6.2.2.0¹,⁶]dodecan]-11'-yl (2r)-2-methylbutanoate

Description

(1'R,2R,2'S,4'R,5'S,6'R,8'R,11'R)-5'-[(2S,3aR,6aS)-hexahydrofuro[2,3-b]furan-2-yl]-2'-(acetyloxy)-4',5'-dimethyl-12'-oxaspiro[oxirane-2,10'-tricyclo[6.2.2.0¹,⁶]Dodecane]-11'-yl (2R)-2-methylbutanoate belongs to the class of organic compounds known as furofurans. These are organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Based on a literature review very few articles have been published on (1'R,2R,2'S,4'R,5'S,6'R,8'R,11'R)-5'-[(2S,3aR,6aS)-hexahydrofuro[2,3-b]furan-2-yl]-2'-(acetyloxy)-4',5'-dimethyl-12'-oxaspiro[oxirane-2,10'-tricyclo[6.2.2.0¹,⁶]Dodecane]-11'-yl (2R)-2-methylbutanoate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309122219022D          

 35 40  0  0  1  0            999 V2000
    7.3248   -0.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5590   -1.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9103   -0.7902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0273    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1445   -1.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0275   -1.9138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4958   -0.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7300   -0.8945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0266   -1.6754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2368   -1.9513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4403   -1.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370   -0.8343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3281   -0.5131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1594   -1.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5035   -0.4852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0037   -1.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7792   -0.8546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5720   -1.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0341   -0.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269    0.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7514   -0.0301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0414    0.1982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    0.3195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4372    0.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8361    0.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545    0.4278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1840    0.9611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    1.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2603    2.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6663    2.3061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8995   -0.3935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6579   -0.3003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9904    0.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4781   -0.2107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1944   -1.1027    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  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  1  0  0  0
 15 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  1  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 22  1  6  0  0  0
 13 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 26 31  1  0  0  0  0
  8 31  1  0  0  0  0
 12 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 34  1  6  0  0  0
 32 35  1  0  0  0  0
 10 35  1  0  0  0  0
M  END


  Mrv1652309122219022D          

 35 40  0  0  1  0            999 V2000
    7.3248   -0.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5590   -1.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9103   -0.7902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0273    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1445   -1.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0275   -1.9138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4958   -0.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7300   -0.8945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0266   -1.6754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2368   -1.9513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4403   -1.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370   -0.8343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3281   -0.5131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1594   -1.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5035   -0.4852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0037   -1.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7792   -0.8546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5720   -1.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0341   -0.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269    0.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7514   -0.0301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0414    0.1982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    0.3195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4372    0.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8361    0.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545    0.4278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1840    0.9611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    1.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2603    2.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6663    2.3061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8995   -0.3935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6579   -0.3003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9904    0.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4781   -0.2107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1944   -1.1027    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  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  1  0  0  0
 15 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  1  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 22  1  6  0  0  0
 13 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 26 31  1  0  0  0  0
  8 31  1  0  0  0  0
 12 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 34  1  6  0  0  0
 32 35  1  0  0  0  0
 10 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331066

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)C(=O)O[C@H]1O[C@@H]2C[C@@H]3[C@@](C)([C@@H]4C[C@H]5CCO[C@H]5O4)[C@H](C)C[C@H](OC(C)=O)[C@]13[C@@]1(CO1)C2

> <INCHI_IDENTIFIER>
InChI=1S/C27H40O8/c1-6-14(2)22(29)35-24-27-19(11-18(33-24)12-26(27)13-31-26)25(5,15(3)9-21(27)32-16(4)28)20-10-17-7-8-30-23(17)34-20/h14-15,17-21,23-24H,6-13H2,1-5H3/t14-,15-,17-,18-,19-,20+,21+,23+,24-,25+,26+,27+/m1/s1

> <INCHI_KEY>
TXPLXNCFICIERS-BTBLIGIXSA-N

> <FORMULA>
C27H40O8

> <MOLECULAR_WEIGHT>
492.609

> <EXACT_MASS>
492.272318248

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
52.93617297747426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2R,2'S,4'R,5'S,6'R,8'R,11'R)-5'-[(2S,3aR,6aS)-hexahydrofuro[2,3-b]furan-2-yl]-2'-(acetyloxy)-4',5'-dimethyl-12'-oxaspiro[oxirane-2,10'-tricyclo[6.2.2.0^{1,6}]dodecane]-11'-yl (2R)-2-methylbutanoate

> <JCHEM_LOGP>
3.286191390666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6993510064516593

> <JCHEM_POLAR_SURFACE_AREA>
92.82000000000002

> <JCHEM_REFRACTIVITY>
123.19239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2R,2'S,4'R,5'S,6'R,8'R,11'R)-5'-[(2S,3aR,6aS)-hexahydrofuro[2,3-b]furan-2-yl]-2'-(acetyloxy)-4',5'-dimethyl-12'-oxaspiro[oxirane-2,10'-tricyclo[6.2.2.0^{1,6}]dodecane]-11'-yl (2R)-2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      13.673  -1.853   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.244  -2.426   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.033  -1.475   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.251   0.049   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.603  -2.048   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.385  -3.573   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       8.392  -1.097   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.963  -1.670   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       7.516  -3.127   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.042  -3.642   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.555  -3.092   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.989  -1.557   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.479  -0.958   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.164  -2.465   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.940  -0.906   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.007  -2.120   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.455  -1.595   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.934  -2.021   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.797  -0.746   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.850   0.469   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.403  -0.056   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.077   0.370   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.263   0.596   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.816   1.124   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.427   1.645   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.768   0.799   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.943   1.794   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.669   3.309   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.219   3.829   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.844   4.305   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.412  -0.734   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.828  -0.561   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.449   0.849   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.359  -0.393   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.963  -2.058   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                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   31                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   35                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   31                                                  
CONECT   13   12   14   15   23                                             
CONECT   14   13                                                            
CONECT   15   13   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   17   22                                                  
CONECT   22   21   15                                                       
CONECT   23   13   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26    8   12   32                                             
CONECT   32   31   33   34   35                                             
CONECT   33   32   34                                                       
CONECT   34   33   32                                                       
CONECT   35   32   10                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   80    0
END

View in JSmol

Synonyms

Value	Source
(1'r,2R,2's,4'r,5's,6'r,8'r,11'r)-5'-[(2S,3AR,6as)-hexahydrofuro[2,3-b]furan-2-yl]-2'-(acetyloxy)-4',5'-dimethyl-12'-oxaspiro[oxirane-2,10'-tricyclo[6.2.2.0,]dodecane]-11'-yl (2R)-2-methylbutanoic acid	Generator

Chemical Formula

C₂₇H₄₀O₈

Average Mass

492.6090 Da

Monoisotopic Mass

492.27232 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)C(=O)O[C@H]1O[C@@H]2C[C@@H]3[C@@](C)([C@@H]4C[C@H]5CCO[C@H]5O4)[C@H](C)C[C@H](OC(C)=O)[C@]13[C@@]1(CO1)C2

InChI Identifier

InChI=1S/C27H40O8/c1-6-14(2)22(29)35-24-27-19(11-18(33-24)12-26(27)13-31-26)25(5,15(3)9-21(27)32-16(4)28)20-10-17-7-8-30-23(17)34-20/h14-15,17-21,23-24H,6-13H2,1-5H3/t14-,15-,17-,18-,19-,20+,21+,23+,24-,25+,26+,27+/m1/s1

InChI Key

TXPLXNCFICIERS-BTBLIGIXSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furofurans. These are organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furofurans

Sub Class

Not Available

Direct Parent

Furofurans

Alternative Parents

Substituents

Furofuran
Fatty acid ester
Dicarboxylic acid or derivatives
Oxane
Fatty acyl
Tetrahydrofuran
Carboxylic acid ester
Oxacycle
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Acetal
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	3.29	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	92.82 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	123.19 m³·mol⁻¹	ChemAxon
Polarizability	52.94 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

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

163006803

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1'r,2r,2's,4'r,5's,6'r,8'r,11'r)-5'-[(2s,3ar,6as)-hexahydrofuro[2,3-b]furan-2-yl]-2'-(acetyloxy)-4',5'-dimethyl-12'-oxaspiro[oxirane-2,10'-tricyclo[6.2.2.0¹,⁶]dodecan]-11'-yl (2r)-2-methylbutanoate (NP0331066)

MOL for NP0331066 ((1'r,2r,2's,4'r,5's,6'r,8'r,11'r)-5'-[(2s,3ar,6as)-hexahydrofuro[2,3-b]furan-2-yl]-2'-(acetyloxy)-4',5'-dimethyl-12'-oxaspiro[oxirane-2,10'-tricyclo[6.2.2.0¹,⁶]dodecan]-11'-yl (2r)-2-methylbutanoate)

3D MOL for NP0331066 ((1'r,2r,2's,4'r,5's,6'r,8'r,11'r)-5'-[(2s,3ar,6as)-hexahydrofuro[2,3-b]furan-2-yl]-2'-(acetyloxy)-4',5'-dimethyl-12'-oxaspiro[oxirane-2,10'-tricyclo[6.2.2.0¹,⁶]dodecan]-11'-yl (2r)-2-methylbutanoate)

3D SDF for NP0331066 ((1'r,2r,2's,4'r,5's,6'r,8'r,11'r)-5'-[(2s,3ar,6as)-hexahydrofuro[2,3-b]furan-2-yl]-2'-(acetyloxy)-4',5'-dimethyl-12'-oxaspiro[oxirane-2,10'-tricyclo[6.2.2.0¹,⁶]dodecan]-11'-yl (2r)-2-methylbutanoate)

3D-SDF for NP0331066 ((1'r,2r,2's,4'r,5's,6'r,8'r,11'r)-5'-[(2s,3ar,6as)-hexahydrofuro[2,3-b]furan-2-yl]-2'-(acetyloxy)-4',5'-dimethyl-12'-oxaspiro[oxirane-2,10'-tricyclo[6.2.2.0¹,⁶]dodecan]-11'-yl (2r)-2-methylbutanoate)

PDB for NP0331066 ((1'r,2r,2's,4'r,5's,6'r,8'r,11'r)-5'-[(2s,3ar,6as)-hexahydrofuro[2,3-b]furan-2-yl]-2'-(acetyloxy)-4',5'-dimethyl-12'-oxaspiro[oxirane-2,10'-tricyclo[6.2.2.0¹,⁶]dodecan]-11'-yl (2r)-2-methylbutanoate)

3D PDB for NP0331066 ((1'r,2r,2's,4'r,5's,6'r,8'r,11'r)-5'-[(2s,3ar,6as)-hexahydrofuro[2,3-b]furan-2-yl]-2'-(acetyloxy)-4',5'-dimethyl-12'-oxaspiro[oxirane-2,10'-tricyclo[6.2.2.0¹,⁶]dodecan]-11'-yl (2r)-2-methylbutanoate)

SMILES for NP0331066 ((1'r,2r,2's,4'r,5's,6'r,8'r,11'r)-5'-[(2s,3ar,6as)-hexahydrofuro[2,3-b]furan-2-yl]-2'-(acetyloxy)-4',5'-dimethyl-12'-oxaspiro[oxirane-2,10'-tricyclo[6.2.2.0¹,⁶]dodecan]-11'-yl (2r)-2-methylbutanoate)

INCHI for NP0331066 ((1'r,2r,2's,4'r,5's,6'r,8'r,11'r)-5'-[(2s,3ar,6as)-hexahydrofuro[2,3-b]furan-2-yl]-2'-(acetyloxy)-4',5'-dimethyl-12'-oxaspiro[oxirane-2,10'-tricyclo[6.2.2.0¹,⁶]dodecan]-11'-yl (2r)-2-methylbutanoate)

Structure for NP0331066 ((1'r,2r,2's,4'r,5's,6'r,8'r,11'r)-5'-[(2s,3ar,6as)-hexahydrofuro[2,3-b]furan-2-yl]-2'-(acetyloxy)-4',5'-dimethyl-12'-oxaspiro[oxirane-2,10'-tricyclo[6.2.2.0¹,⁶]dodecan]-11'-yl (2r)-2-methylbutanoate)

3D Structure for NP0331066 ((1'r,2r,2's,4'r,5's,6'r,8'r,11'r)-5'-[(2s,3ar,6as)-hexahydrofuro[2,3-b]furan-2-yl]-2'-(acetyloxy)-4',5'-dimethyl-12'-oxaspiro[oxirane-2,10'-tricyclo[6.2.2.0¹,⁶]dodecan]-11'-yl (2r)-2-methylbutanoate)