NP-MRD: Showing NP-Card for 3-[5-(7-methoxy-6-methyl-7-oxohept-5-en-2-yl)-4,8-dimethyl-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-13-yl]propanoic acid (NP0217537)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-05 17:54:55 UTC

Updated at

2022-09-05 17:54:55 UTC

NP-MRD ID

NP0217537

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[5-(7-methoxy-6-methyl-7-oxohept-5-en-2-yl)-4,8-dimethyl-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-13-yl]propanoic acid

Description

3-[5-(7-Methoxy-6-methyl-7-oxohept-5-en-2-yl)-4,8-dimethyl-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]Tetradecan-13-yl]propanoic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 3-[5-(7-methoxy-6-methyl-7-oxohept-5-en-2-yl)-4,8-dimethyl-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-13-yl]propanoic acid is found in Illicium verum. 3-[5-(7-Methoxy-6-methyl-7-oxohept-5-en-2-yl)-4,8-dimethyl-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]Tetradecan-13-yl]propanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004161509312D          

 35 38  0  0  0  0            999 V2000
    9.4432    1.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6190    1.2173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1753    1.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5559    2.6448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3511    1.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9075    2.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0833    2.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7028    1.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8786    1.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4349    2.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4980    1.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665    0.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2784   -0.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5464    0.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4965   -0.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7738   -0.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6381   -1.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8655   -1.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2286   -0.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4560   -1.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3202   -1.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1809   -0.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3643    0.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5506    0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2612    0.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7857    1.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4963    2.3626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5994    1.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5001    0.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1369    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2727    1.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0453    1.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6821    0.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9022    1.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9706    1.1444    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  4  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 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
 14 15  1  0  0  0  0
 14 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
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 16 30  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 11 33  1  0  0  0  0
 14 33  1  0  0  0  0
 33 34  1  0  0  0  0
  5 35  1  0  0  0  0
M  END


  Mrv1533004161509312D          

 35 38  0  0  0  0            999 V2000
    9.4432    1.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6190    1.2173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1753    1.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5559    2.6448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3511    1.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9075    2.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0833    2.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7028    1.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8786    1.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4349    2.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4980    1.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665    0.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2784   -0.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5464    0.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4965   -0.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7738   -0.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6381   -1.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8655   -1.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2286   -0.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4560   -1.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3202   -1.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1809   -0.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3643    0.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5506    0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2612    0.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7857    1.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4963    2.3626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5994    1.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5001    0.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1369    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2727    1.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0453    1.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6821    0.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9022    1.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9706    1.1444    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  4  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 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
 14 15  1  0  0  0  0
 14 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
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 16 30  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 11 33  1  0  0  0  0
 14 33  1  0  0  0  0
 33 34  1  0  0  0  0
  5 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0217537

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C(C)=CCCC(C)C1CCC2(C)C3CCC(C(C)=C)C4(CCC(O)=O)CC34CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C31H48O4/c1-20(2)23-11-12-25-29(6)15-13-24(21(3)9-8-10-22(4)27(34)35-7)28(29,5)17-18-31(25)19-30(23,31)16-14-26(32)33/h10,21,23-25H,1,8-9,11-19H2,2-7H3,(H,32,33)

> <INCHI_KEY>
IVXMRCQSVUIHRC-UHFFFAOYSA-N

> <FORMULA>
C31H48O4

> <MOLECULAR_WEIGHT>
484.721

> <EXACT_MASS>
484.355260026

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
58.7006980506809

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[5-(7-methoxy-6-methyl-7-oxohept-5-en-2-yl)-4,8-dimethyl-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-13-yl]propanoic acid

> <ALOGPS_LOGP>
6.74

> <JCHEM_LOGP>
7.289753306333331

> <ALOGPS_LOGS>
-6.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.87271764630284

> <JCHEM_PKA_STRONGEST_BASIC>
-6.836051427842682

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
140.37499999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[5-(7-methoxy-6-methyl-7-oxohept-5-en-2-yl)-4,8-dimethyl-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-13-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      17.627   2.340   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      16.089   2.272   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      15.261   3.571   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      15.971   4.937   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      13.722   3.503   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.894   4.801   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.356   4.733   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.645   3.367   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.107   3.299   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.279   4.597   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.396   1.932   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.084   0.554   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.986  -0.526   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.620   0.185   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.527  -1.352   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.178  -0.355   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.924  -1.874   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.482  -2.414   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.293  -1.435   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.851  -1.975   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.598  -3.494   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.338  -0.997   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.547   0.084   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.028   0.337   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.488   1.779   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.467   2.968   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.926   4.410   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.986   2.715   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.800   1.603   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.989   0.624   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.242   2.143   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.684   2.683   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.873   1.704   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.284   3.188   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.012   2.136   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   35                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   33                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   33                                             
CONECT   15   14                                                            
CONECT   16   14   17   30                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   19   24   29   30                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   23   30                                                       
CONECT   30   29   16   23   31                                             
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   11   14   34                                             
CONECT   34   33                                                            
CONECT   35    5                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

View in JSmol

Synonyms

Value	Source
3-[5-(7-Methoxy-6-methyl-7-oxohept-5-en-2-yl)-4,8-dimethyl-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0,.0,]tetradecan-13-yl]propanoate	Generator
3-[5-(7-Methoxy-6-methyl-7-oxohept-5-en-2-yl)-4,8-dimethyl-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-13-yl]propanoate	Generator

Chemical Formula

C₃₁H₄₈O₄

Average Mass

484.7210 Da

Monoisotopic Mass

484.35526 Da

IUPAC Name

3-[5-(7-methoxy-6-methyl-7-oxohept-5-en-2-yl)-4,8-dimethyl-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-13-yl]propanoic acid

Traditional Name

3-[5-(7-methoxy-6-methyl-7-oxohept-5-en-2-yl)-4,8-dimethyl-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-13-yl]propanoic acid

CAS Registry Number

Not Available

SMILES

COC(=O)C(C)=CCCC(C)C1CCC2(C)C3CCC(C(C)=C)C4(CCC(O)=O)CC34CCC12C

InChI Identifier

InChI=1S/C31H48O4/c1-20(2)23-11-12-25-29(6)15-13-24(21(3)9-8-10-22(4)27(34)35-7)28(29,5)17-18-31(25)19-30(23,31)16-14-26(32)33/h10,21,23-25H,1,8-9,11-19H2,2-7H3,(H,32,33)

InChI Key

IVXMRCQSVUIHRC-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Illicium verum	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
Carbocyclic fatty acid
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
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
logP	6.74	ALOGPS
logP	7.29	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	4.87	ChemAxon
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	140.38 m³·mol⁻¹	ChemAxon
Polarizability	58.7 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

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

73313394

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[5-(7-methoxy-6-methyl-7-oxohept-5-en-2-yl)-4,8-dimethyl-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-13-yl]propanoic acid (NP0217537)

MOL for NP0217537 (3-[5-(7-methoxy-6-methyl-7-oxohept-5-en-2-yl)-4,8-dimethyl-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-13-yl]propanoic acid)

3D MOL for NP0217537 (3-[5-(7-methoxy-6-methyl-7-oxohept-5-en-2-yl)-4,8-dimethyl-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-13-yl]propanoic acid)

3D SDF for NP0217537 (3-[5-(7-methoxy-6-methyl-7-oxohept-5-en-2-yl)-4,8-dimethyl-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-13-yl]propanoic acid)

3D-SDF for NP0217537 (3-[5-(7-methoxy-6-methyl-7-oxohept-5-en-2-yl)-4,8-dimethyl-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-13-yl]propanoic acid)

PDB for NP0217537 (3-[5-(7-methoxy-6-methyl-7-oxohept-5-en-2-yl)-4,8-dimethyl-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-13-yl]propanoic acid)

3D PDB for NP0217537 (3-[5-(7-methoxy-6-methyl-7-oxohept-5-en-2-yl)-4,8-dimethyl-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-13-yl]propanoic acid)

SMILES for NP0217537 (3-[5-(7-methoxy-6-methyl-7-oxohept-5-en-2-yl)-4,8-dimethyl-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-13-yl]propanoic acid)

INCHI for NP0217537 (3-[5-(7-methoxy-6-methyl-7-oxohept-5-en-2-yl)-4,8-dimethyl-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-13-yl]propanoic acid)

Structure for NP0217537 (3-[5-(7-methoxy-6-methyl-7-oxohept-5-en-2-yl)-4,8-dimethyl-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-13-yl]propanoic acid)

3D Structure for NP0217537 (3-[5-(7-methoxy-6-methyl-7-oxohept-5-en-2-yl)-4,8-dimethyl-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-13-yl]propanoic acid)