NP-MRD: Showing NP-Card for 3-[(1s,4r,5r,8s,9s,12s,13r)-13-ethyl-5-[(2r,4e)-6-hydroperoxy-6-methylhept-4-en-2-yl]-4,8-dimethyltetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-12-yl]but-3-eneperoxoic acid (NP0236980)

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Record Information

Version

2.0

Created at

2022-09-06 20:00:40 UTC

Updated at

2022-09-06 20:00:40 UTC

NP-MRD ID

NP0236980

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[(1s,4r,5r,8s,9s,12s,13r)-13-ethyl-5-[(2r,4e)-6-hydroperoxy-6-methylhept-4-en-2-yl]-4,8-dimethyltetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-12-yl]but-3-eneperoxoic acid

Description

Coccinetane B belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 3-[(1s,4r,5r,8s,9s,12s,13r)-13-ethyl-5-[(2r,4e)-6-hydroperoxy-6-methylhept-4-en-2-yl]-4,8-dimethyltetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-12-yl]but-3-eneperoxoic acid is found in Kadsura coccinea. Based on a literature review very few articles have been published on Coccinetane B.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062222002D          

 35 38  0  0  1  0            999 V2000
    0.3202    2.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4560    1.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1809    1.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9535    1.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0892    2.4619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5904    1.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3630    1.4131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2286    1.5940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8655    2.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6381    1.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7738    1.0153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1369    0.4909    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2727   -0.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0453   -0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6821   -0.0878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9022   -0.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4980   -0.2102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8786   -0.9421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4349   -1.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7028   -0.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1464   -0.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9706   -0.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4142    0.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1098   -0.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7187    0.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8579    1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4773    1.8037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665    0.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2784    1.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5464    0.7260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4965    1.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5001   -0.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3643    0.7802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5506    0.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2612   -0.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  2  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  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
 26 27  1  0  0  0  0
 17 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 11 30  1  0  0  0  0
 15 30  1  0  0  0  0
 30 31  1  1  0  0  0
 12 32  1  6  0  0  0
 32 33  1  0  0  0  0
  8 33  1  0  0  0  0
 12 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
M  END


  Mrv1652309062222002D          

 35 38  0  0  1  0            999 V2000
    0.3202    2.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4560    1.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1809    1.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9535    1.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0892    2.4619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5904    1.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3630    1.4131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2286    1.5940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8655    2.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6381    1.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7738    1.0153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1369    0.4909    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2727   -0.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0453   -0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6821   -0.0878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9022   -0.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4980   -0.2102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8786   -0.9421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4349   -1.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7028   -0.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1464   -0.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9706   -0.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4142    0.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1098   -0.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7187    0.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8579    1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4773    1.8037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665    0.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2784    1.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5464    0.7260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4965    1.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5001   -0.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3643    0.7802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5506    0.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2612   -0.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  2  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  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
 26 27  1  0  0  0  0
 17 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 11 30  1  0  0  0  0
 15 30  1  0  0  0  0
 30 31  1  1  0  0  0
 12 32  1  6  0  0  0
 32 33  1  0  0  0  0
  8 33  1  0  0  0  0
 12 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0236980

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@]12C[C@]11CC[C@]3(C)[C@H](CC[C@@]3(C)[C@@H]1CC[C@H]2C(=C)CC(=O)OO)[C@H](C)C\C=C\C(C)(C)OO

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O5/c1-8-29-19-30(29)17-16-27(6)22(20(2)10-9-14-26(4,5)35-33)13-15-28(27,7)24(30)12-11-23(29)21(3)18-25(31)34-32/h9,14,20,22-24,32-33H,3,8,10-13,15-19H2,1-2,4-7H3/b14-9+/t20-,22-,23+,24+,27-,28+,29-,30+/m1/s1

> <INCHI_KEY>
QKZQYIBFNDGESI-YBJPUULCSA-N

> <FORMULA>
C30H48O5

> <MOLECULAR_WEIGHT>
488.709

> <EXACT_MASS>
488.350174646

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
57.283032150561674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(1S,4R,5R,8S,9S,12S,13R)-13-ethyl-5-[(2R,4E)-6-hydroperoxy-6-methylhept-4-en-2-yl]-4,8-dimethyltetracyclo[7.5.0.0^{1,13}.0^{4,8}]tetradecan-12-yl]but-3-eneperoxoic acid

> <JCHEM_LOGP>
6.8156555580000004

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.700122411183054

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.631113137429468

> <JCHEM_PKA_STRONGEST_BASIC>
-4.242182664600985

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
138.82460000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1S,4R,5R,8S,9S,12S,13R)-13-ethyl-5-[(2R,4E)-6-hydroperoxy-6-methylhept-4-en-2-yl]-4,8-dimethyltetracyclo[7.5.0.0^{1,13}.0^{4,8}]tetradecan-12-yl]but-3-eneperoxoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       0.598   5.034   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.851   3.515   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.338   2.537   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.780   3.077   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.033   4.596   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -2.969   2.098   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -4.411   2.638   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.293   2.975   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.482   3.954   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.924   3.414   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.178   1.895   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.989   0.916   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.242  -0.603   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.684  -1.143   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.873  -0.164   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.284  -1.648   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.396  -0.392   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.107  -1.759   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.279  -3.057   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.645  -1.827   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.473  -0.528   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.012  -0.596   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.840   0.702   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.138  -0.126   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.542   1.530   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      14.668   2.001   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      13.958   3.367   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.084   0.986   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.986   2.066   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.620   1.355   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.527   2.892   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.800  -0.063   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.547   1.456   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.028   1.203   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.488  -0.239   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6                                                            
CONECT    8    2    9   33                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   30                                                  
CONECT   12   11   13   32   33                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   30                                             
CONECT   16   15                                                            
CONECT   17   15   18   28                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27                                                       
CONECT   27   26                                                            
CONECT   28   17   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   11   15   31                                             
CONECT   31   30                                                            
CONECT   32   12   33                                                       
CONECT   33   32    8   12   34                                             
CONECT   34   33   35                                                       
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₈O₅

Average Mass

488.7090 Da

Monoisotopic Mass

488.35017 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC[C@]12C[C@]11CC[C@]3(C)[C@H](CC[C@@]3(C)[C@@H]1CC[C@H]2C(=C)CC(=O)OO)[C@H](C)C\C=C\C(C)(C)OO

InChI Identifier

InChI=1S/C30H48O5/c1-8-29-19-30(29)17-16-27(6)22(20(2)10-9-14-26(4,5)35-33)13-15-28(27,7)24(30)12-11-23(29)21(3)18-25(31)34-32/h9,14,20,22-24,32-33H,3,8,10-13,15-19H2,1-2,4-7H3/b14-9+/t20-,22-,23+,24+,27-,28+,29-,30+/m1/s1

InChI Key

QKZQYIBFNDGESI-YBJPUULCSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Kadsura coccinea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Peroxycarboxylic acid or derivatives
Peroxycarboxylic acid
Hydroperoxide
Carboxylic acid salt
Alkyl hydroperoxide
Peroxol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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

100923237

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[(1s,4r,5r,8s,9s,12s,13r)-13-ethyl-5-[(2r,4e)-6-hydroperoxy-6-methylhept-4-en-2-yl]-4,8-dimethyltetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-12-yl]but-3-eneperoxoic acid (NP0236980)

MOL for NP0236980 (3-[(1s,4r,5r,8s,9s,12s,13r)-13-ethyl-5-[(2r,4e)-6-hydroperoxy-6-methylhept-4-en-2-yl]-4,8-dimethyltetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-12-yl]but-3-eneperoxoic acid)

3D MOL for NP0236980 (3-[(1s,4r,5r,8s,9s,12s,13r)-13-ethyl-5-[(2r,4e)-6-hydroperoxy-6-methylhept-4-en-2-yl]-4,8-dimethyltetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-12-yl]but-3-eneperoxoic acid)

3D SDF for NP0236980 (3-[(1s,4r,5r,8s,9s,12s,13r)-13-ethyl-5-[(2r,4e)-6-hydroperoxy-6-methylhept-4-en-2-yl]-4,8-dimethyltetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-12-yl]but-3-eneperoxoic acid)

3D-SDF for NP0236980 (3-[(1s,4r,5r,8s,9s,12s,13r)-13-ethyl-5-[(2r,4e)-6-hydroperoxy-6-methylhept-4-en-2-yl]-4,8-dimethyltetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-12-yl]but-3-eneperoxoic acid)

PDB for NP0236980 (3-[(1s,4r,5r,8s,9s,12s,13r)-13-ethyl-5-[(2r,4e)-6-hydroperoxy-6-methylhept-4-en-2-yl]-4,8-dimethyltetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-12-yl]but-3-eneperoxoic acid)

3D PDB for NP0236980 (3-[(1s,4r,5r,8s,9s,12s,13r)-13-ethyl-5-[(2r,4e)-6-hydroperoxy-6-methylhept-4-en-2-yl]-4,8-dimethyltetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-12-yl]but-3-eneperoxoic acid)

SMILES for NP0236980 (3-[(1s,4r,5r,8s,9s,12s,13r)-13-ethyl-5-[(2r,4e)-6-hydroperoxy-6-methylhept-4-en-2-yl]-4,8-dimethyltetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-12-yl]but-3-eneperoxoic acid)

INCHI for NP0236980 (3-[(1s,4r,5r,8s,9s,12s,13r)-13-ethyl-5-[(2r,4e)-6-hydroperoxy-6-methylhept-4-en-2-yl]-4,8-dimethyltetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-12-yl]but-3-eneperoxoic acid)

Structure for NP0236980 (3-[(1s,4r,5r,8s,9s,12s,13r)-13-ethyl-5-[(2r,4e)-6-hydroperoxy-6-methylhept-4-en-2-yl]-4,8-dimethyltetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-12-yl]but-3-eneperoxoic acid)

3D Structure for NP0236980 (3-[(1s,4r,5r,8s,9s,12s,13r)-13-ethyl-5-[(2r,4e)-6-hydroperoxy-6-methylhept-4-en-2-yl]-4,8-dimethyltetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-12-yl]but-3-eneperoxoic acid)