NP-MRD: Showing NP-Card for 11-(3,7-dimethylocta-2,6-dien-1-yl)-4,4,8,8-tetramethyl-9-(2-methylpropanoyl)-3-(prop-1-en-2-yl)tetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione (NP0234495)

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Record Information

Version

2.0

Created at

2022-09-06 16:34:11 UTC

Updated at

2022-09-06 16:34:11 UTC

NP-MRD ID

NP0234495

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11-(3,7-dimethylocta-2,6-dien-1-yl)-4,4,8,8-tetramethyl-9-(2-methylpropanoyl)-3-(prop-1-en-2-yl)tetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione

Description

11-(3,7-Dimethylocta-2,6-dien-1-yl)-4,4,8,8-tetramethyl-9-(2-methylpropanoyl)-3-(prop-1-en-2-yl)tetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]Tetradecane-10,12,13-trione belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open. 11-(3,7-dimethylocta-2,6-dien-1-yl)-4,4,8,8-tetramethyl-9-(2-methylpropanoyl)-3-(prop-1-en-2-yl)tetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione is found in Hypericum sampsonii. 11-(3,7-Dimethylocta-2,6-dien-1-yl)-4,4,8,8-tetramethyl-9-(2-methylpropanoyl)-3-(prop-1-en-2-yl)tetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]Tetradecane-10,12,13-trione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251506342D          

 39 42  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1533004251506342D          

 39 42  0  0  0  0            999 V2000
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    5.0798   -1.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5147   -2.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9357   -3.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3327   -3.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3967   -3.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1410   -4.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2051   -5.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9494   -5.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5247   -5.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6591    0.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6510    1.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7966    1.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2137    1.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885    1.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2278    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7237    1.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9779    0.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978    0.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4165    0.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9216   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3562   -1.1072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2618    0.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2111    1.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1097    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6614   -0.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3411    0.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4354    1.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6643    2.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359    1.6564    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
  2  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
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 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
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
  9 30  1  0  0  0  0
 30 31  2  0  0  0  0
 29 32  1  0  0  0  0
  6 32  1  0  0  0  0
 32 33  2  0  0  0  0
 27 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 21 37  1  0  0  0  0
  6 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0234495

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=O)C12C(=O)C34CC(C(C)=C)C(C)(C)C3CC(CC(CC=C(C)CCC=C(C)C)(C4=O)C1=O)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H50O4/c1-20(2)13-12-14-23(7)15-16-33-18-24-17-26-31(8,9)25(21(3)4)19-34(26,28(33)37)30(39)35(29(33)38,32(24,10)11)27(36)22(5)6/h13,15,22,24-26H,3,12,14,16-19H2,1-2,4-11H3

> <INCHI_KEY>
QDQCWXOFPHSKRP-UHFFFAOYSA-N

> <FORMULA>
C35H50O4

> <MOLECULAR_WEIGHT>
534.781

> <EXACT_MASS>
534.37091009

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
61.83111838212689

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-(3,7-dimethylocta-2,6-dien-1-yl)-4,4,8,8-tetramethyl-9-(2-methylpropanoyl)-3-(prop-1-en-2-yl)tetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione

> <ALOGPS_LOGP>
5.81

> <JCHEM_LOGP>
9.519355073

> <ALOGPS_LOGS>
-6.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.165356800176166

> <JCHEM_PKA_STRONGEST_BASIC>
-7.351314957174122

> <JCHEM_POLAR_SURFACE_AREA>
68.28

> <JCHEM_REFRACTIVITY>
158.8017

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.60e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-(3,7-dimethylocta-2,6-dien-1-yl)-4,4,8,8-tetramethyl-9-(2-methylpropanoyl)-3-(prop-1-en-2-yl)tetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione

> <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      11.388  -1.811   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.295  -0.164   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.982   0.005   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.360   1.099   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      12.583   2.180   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       9.718   1.011   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.318  -0.436   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      11.962  -1.008   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.797  -0.107   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.868  -1.788   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.482  -3.493   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.294  -4.919   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.213  -6.081   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.821  -5.649   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.941  -7.184   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.330  -7.848   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.449  -9.384   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.839 -10.048   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.180 -10.255   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.697   1.649   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.682   3.213   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.087   3.359   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.999   2.165   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.459   2.554   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.158   4.159   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.218   3.618   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.692   1.188   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.849   0.124   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.377   0.560   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.320  -0.762   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.265  -2.067   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.955   0.791   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.861   2.561   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.071   0.808   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.235  -0.528   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.637   1.579   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.146   2.580   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.573   4.213   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.827   3.092   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   32   37                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   20   30                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20    9   21                                                       
CONECT   21   20   22   37                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28   34                                                  
CONECT   28   27   29                                                       
CONECT   29   28   23   30   32                                             
CONECT   30   29    9   31                                                  
CONECT   31   30                                                            
CONECT   32   29    6   33                                                  
CONECT   33   32                                                            
CONECT   34   27   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   21    6   38   39                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₀O₄

Average Mass

534.7810 Da

Monoisotopic Mass

534.37091 Da

IUPAC Name

11-(3,7-dimethylocta-2,6-dien-1-yl)-4,4,8,8-tetramethyl-9-(2-methylpropanoyl)-3-(prop-1-en-2-yl)tetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione

Traditional Name

11-(3,7-dimethylocta-2,6-dien-1-yl)-4,4,8,8-tetramethyl-9-(2-methylpropanoyl)-3-(prop-1-en-2-yl)tetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione

CAS Registry Number

Not Available

SMILES

CC(C)C(=O)C12C(=O)C34CC(C(C)=C)C(C)(C)C3CC(CC(CC=C(C)CCC=C(C)C)(C4=O)C1=O)C2(C)C

InChI Identifier

InChI=1S/C35H50O4/c1-20(2)13-12-14-23(7)15-16-33-18-24-17-26-31(8,9)25(21(3)4)19-34(26,28(33)37)30(39)35(29(33)38,32(24,10)11)27(36)22(5)6/h13,15,22,24-26H,3,12,14,16-19H2,1-2,4-11H3

InChI Key

QDQCWXOFPHSKRP-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
Hypericum sampsonii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Iridoids and derivatives

Alternative Parents

Substituents

11-noriridane monoterpenoid
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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
logP	5.81	ALOGPS
logP	9.52	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	19.17	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	68.28 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	158.8 m³·mol⁻¹	ChemAxon
Polarizability	61.83 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 11-(3,7-dimethylocta-2,6-dien-1-yl)-4,4,8,8-tetramethyl-9-(2-methylpropanoyl)-3-(prop-1-en-2-yl)tetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione (NP0234495)

MOL for NP0234495 (11-(3,7-dimethylocta-2,6-dien-1-yl)-4,4,8,8-tetramethyl-9-(2-methylpropanoyl)-3-(prop-1-en-2-yl)tetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione)

3D MOL for NP0234495 (11-(3,7-dimethylocta-2,6-dien-1-yl)-4,4,8,8-tetramethyl-9-(2-methylpropanoyl)-3-(prop-1-en-2-yl)tetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione)

3D SDF for NP0234495 (11-(3,7-dimethylocta-2,6-dien-1-yl)-4,4,8,8-tetramethyl-9-(2-methylpropanoyl)-3-(prop-1-en-2-yl)tetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione)

3D-SDF for NP0234495 (11-(3,7-dimethylocta-2,6-dien-1-yl)-4,4,8,8-tetramethyl-9-(2-methylpropanoyl)-3-(prop-1-en-2-yl)tetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione)

PDB for NP0234495 (11-(3,7-dimethylocta-2,6-dien-1-yl)-4,4,8,8-tetramethyl-9-(2-methylpropanoyl)-3-(prop-1-en-2-yl)tetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione)

3D PDB for NP0234495 (11-(3,7-dimethylocta-2,6-dien-1-yl)-4,4,8,8-tetramethyl-9-(2-methylpropanoyl)-3-(prop-1-en-2-yl)tetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione)

SMILES for NP0234495 (11-(3,7-dimethylocta-2,6-dien-1-yl)-4,4,8,8-tetramethyl-9-(2-methylpropanoyl)-3-(prop-1-en-2-yl)tetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione)

INCHI for NP0234495 (11-(3,7-dimethylocta-2,6-dien-1-yl)-4,4,8,8-tetramethyl-9-(2-methylpropanoyl)-3-(prop-1-en-2-yl)tetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione)

Structure for NP0234495 (11-(3,7-dimethylocta-2,6-dien-1-yl)-4,4,8,8-tetramethyl-9-(2-methylpropanoyl)-3-(prop-1-en-2-yl)tetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione)

3D Structure for NP0234495 (11-(3,7-dimethylocta-2,6-dien-1-yl)-4,4,8,8-tetramethyl-9-(2-methylpropanoyl)-3-(prop-1-en-2-yl)tetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione)