NP-MRD: Showing NP-Card for ethyl 3-{5-[1-(2-hydroxy-4-methyl-5-oxofuran-2-yl)propan-2-yl]-2,4',5-trimethyl-5'-(prop-1-en-2-yl)-3',3'a,5',6'-tetrahydro-2'h-spiro[cyclopentane-1,1'-inden]-2-en-4'-yl}propanoate (NP0222516)

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Record Information

Version

2.0

Created at

2022-09-06 00:22:39 UTC

Updated at

2022-09-06 00:22:39 UTC

NP-MRD ID

NP0222516

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ethyl 3-{5-[1-(2-hydroxy-4-methyl-5-oxofuran-2-yl)propan-2-yl]-2,4',5-trimethyl-5'-(prop-1-en-2-yl)-3',3'a,5',6'-tetrahydro-2'h-spiro[cyclopentane-1,1'-inden]-2-en-4'-yl}propanoate

Description

Ethyl 3-{5-[1-(2-hydroxy-4-methyl-5-oxo-2,5-dihydrofuran-2-yl)propan-2-yl]-2,4',5-trimethyl-5'-(prop-1-en-2-yl)-2',3',3'a,4',5',6'-hexahydrospiro[cyclopentane-1,1'-inden]-2-en-4'-yl}propanoate belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. ethyl 3-{5-[1-(2-hydroxy-4-methyl-5-oxofuran-2-yl)propan-2-yl]-2,4',5-trimethyl-5'-(prop-1-en-2-yl)-3',3'a,5',6'-tetrahydro-2'h-spiro[cyclopentane-1,1'-inden]-2-en-4'-yl}propanoate is found in Abies sachalinensis. Ethyl 3-{5-[1-(2-hydroxy-4-methyl-5-oxo-2,5-dihydrofuran-2-yl)propan-2-yl]-2,4',5-trimethyl-5'-(prop-1-en-2-yl)-2',3',3'a,4',5',6'-hexahydrospiro[cyclopentane-1,1'-inden]-2-en-4'-yl}propanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241514182D          

 37 40  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1533004241514182D          

 37 40  0  0  0  0            999 V2000
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    6.1901   -6.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3777   -6.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -7.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6986   -6.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9533   -6.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7647   -7.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0856   -7.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6907   -7.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6225   -8.6027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927   -9.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5097  -10.0686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3902   -9.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3240   -8.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638   -9.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4202   -4.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0121   -2.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2943   -2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1997   -3.0075    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  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  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  2  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 26 32  1  0  0  0  0
 31 33  1  0  0  0  0
 18 34  1  0  0  0  0
 10 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0222516

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(=O)CCC1(C)C2CCC3(C(C)=CCC3(C)C(C)CC3(O)OC(=O)C(C)=C3)C2=CCC1C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C32H46O5/c1-9-36-27(33)14-15-29(7)24(20(2)3)10-11-26-25(29)13-17-32(26)22(5)12-16-30(32,8)23(6)19-31(35)18-21(4)28(34)37-31/h11-12,18,23-25,35H,2,9-10,13-17,19H2,1,3-8H3

> <INCHI_KEY>
GWTOQEBQDIMEKO-UHFFFAOYSA-N

> <FORMULA>
C32H46O5

> <MOLECULAR_WEIGHT>
510.715

> <EXACT_MASS>
510.334524581

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
59.019474967484086

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 3-{5-[1-(2-hydroxy-4-methyl-5-oxo-2,5-dihydrofuran-2-yl)propan-2-yl]-2,4',5-trimethyl-5'-(prop-1-en-2-yl)-2',3',3'a,4',5',6'-hexahydrospiro[cyclopentane-1,1'-inden]-2-en-4'-yl}propanoate

> <ALOGPS_LOGP>
6.97

> <JCHEM_LOGP>
6.458924295999999

> <ALOGPS_LOGS>
-5.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.444277169804788

> <JCHEM_PKA_STRONGEST_BASIC>
-4.354073165927386

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
148.3527

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 3-{5-[1-(2-hydroxy-4-methyl-5-oxofuran-2-yl)propan-2-yl]-2,4',5-trimethyl-5'-(prop-1-en-2-yl)-3',3'a,5',6'-tetrahydro-2'H-spiro[cyclopentane-1,1'-inden]-2-en-4'-yl}propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -1.916  -7.973   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.583  -7.203   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.751  -7.973   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.085  -7.203   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.085  -5.663   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.418  -7.973   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.752  -7.203   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.086  -7.973   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.096  -9.153   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.613  -6.526   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.129  -6.259   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.119  -7.439   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.592  -8.886   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.076  -9.153   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.861 -10.678   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.246 -11.353   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.315 -10.245   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.385  -9.138   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.769  -9.813   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.555 -11.338   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.038 -11.605   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.130 -13.142   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.771 -12.480   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.380 -11.819   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.894 -14.015   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.627 -14.889   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.889 -13.537   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.629 -16.058   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.826 -17.373   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.418 -18.795   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.328 -17.016   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.205 -15.481   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.159 -18.018   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.118  -7.621   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.623  -5.347   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.149  -3.899   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.106  -5.614   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   14                                             
CONECT    9    8                                                            
CONECT   10    8   11   35                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13    8   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   13   18   21                                             
CONECT   18   17   19   34                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   17   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28   32                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31   26                                                       
CONECT   33   31                                                            
CONECT   34   18                                                            
CONECT   35   10   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

View in JSmol

Synonyms

Value	Source
Ethyl 3-{5-[1-(2-hydroxy-4-methyl-5-oxo-2,5-dihydrofuran-2-yl)propan-2-yl]-2,4',5-trimethyl-5'-(prop-1-en-2-yl)-2',3',3'a,4',5',6'-hexahydrospiro[cyclopentane-1,1'-inden]-2-en-4'-yl}propanoic acid	Generator

Chemical Formula

C₃₂H₄₆O₅

Average Mass

510.7150 Da

Monoisotopic Mass

510.33452 Da

IUPAC Name

ethyl 3-{5-[1-(2-hydroxy-4-methyl-5-oxo-2,5-dihydrofuran-2-yl)propan-2-yl]-2,4',5-trimethyl-5'-(prop-1-en-2-yl)-2',3',3'a,4',5',6'-hexahydrospiro[cyclopentane-1,1'-inden]-2-en-4'-yl}propanoate

Traditional Name

ethyl 3-{5-[1-(2-hydroxy-4-methyl-5-oxofuran-2-yl)propan-2-yl]-2,4',5-trimethyl-5'-(prop-1-en-2-yl)-3',3'a,5',6'-tetrahydro-2'H-spiro[cyclopentane-1,1'-inden]-2-en-4'-yl}propanoate

CAS Registry Number

Not Available

SMILES

CCOC(=O)CCC1(C)C2CCC3(C(C)=CCC3(C)C(C)CC3(O)OC(=O)C(C)=C3)C2=CCC1C(C)=C

InChI Identifier

InChI=1S/C32H46O5/c1-9-36-27(33)14-15-29(7)24(20(2)3)10-11-26-25(29)13-17-32(26)22(5)12-16-30(32,8)23(6)19-31(35)18-21(4)28(34)37-31/h11-12,18,23-25,35H,2,9-10,13-17,19H2,1,3-8H3

InChI Key

GWTOQEBQDIMEKO-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
Abies sachalinensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Sesquiterpenoid
Fatty acid ester
2-furanone
Dicarboxylic acid or derivatives
Fatty acyl
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Hemiacetal
Lactone
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
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	6.97	ALOGPS
logP	6.46	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	11.44	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	148.35 m³·mol⁻¹	ChemAxon
Polarizability	59.02 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 ethyl 3-{5-[1-(2-hydroxy-4-methyl-5-oxofuran-2-yl)propan-2-yl]-2,4',5-trimethyl-5'-(prop-1-en-2-yl)-3',3'a,5',6'-tetrahydro-2'h-spiro[cyclopentane-1,1'-inden]-2-en-4'-yl}propanoate (NP0222516)

MOL for NP0222516 (ethyl 3-{5-[1-(2-hydroxy-4-methyl-5-oxofuran-2-yl)propan-2-yl]-2,4',5-trimethyl-5'-(prop-1-en-2-yl)-3',3'a,5',6'-tetrahydro-2'h-spiro[cyclopentane-1,1'-inden]-2-en-4'-yl}propanoate)

3D MOL for NP0222516 (ethyl 3-{5-[1-(2-hydroxy-4-methyl-5-oxofuran-2-yl)propan-2-yl]-2,4',5-trimethyl-5'-(prop-1-en-2-yl)-3',3'a,5',6'-tetrahydro-2'h-spiro[cyclopentane-1,1'-inden]-2-en-4'-yl}propanoate)

3D SDF for NP0222516 (ethyl 3-{5-[1-(2-hydroxy-4-methyl-5-oxofuran-2-yl)propan-2-yl]-2,4',5-trimethyl-5'-(prop-1-en-2-yl)-3',3'a,5',6'-tetrahydro-2'h-spiro[cyclopentane-1,1'-inden]-2-en-4'-yl}propanoate)

3D-SDF for NP0222516 (ethyl 3-{5-[1-(2-hydroxy-4-methyl-5-oxofuran-2-yl)propan-2-yl]-2,4',5-trimethyl-5'-(prop-1-en-2-yl)-3',3'a,5',6'-tetrahydro-2'h-spiro[cyclopentane-1,1'-inden]-2-en-4'-yl}propanoate)

PDB for NP0222516 (ethyl 3-{5-[1-(2-hydroxy-4-methyl-5-oxofuran-2-yl)propan-2-yl]-2,4',5-trimethyl-5'-(prop-1-en-2-yl)-3',3'a,5',6'-tetrahydro-2'h-spiro[cyclopentane-1,1'-inden]-2-en-4'-yl}propanoate)

3D PDB for NP0222516 (ethyl 3-{5-[1-(2-hydroxy-4-methyl-5-oxofuran-2-yl)propan-2-yl]-2,4',5-trimethyl-5'-(prop-1-en-2-yl)-3',3'a,5',6'-tetrahydro-2'h-spiro[cyclopentane-1,1'-inden]-2-en-4'-yl}propanoate)

SMILES for NP0222516 (ethyl 3-{5-[1-(2-hydroxy-4-methyl-5-oxofuran-2-yl)propan-2-yl]-2,4',5-trimethyl-5'-(prop-1-en-2-yl)-3',3'a,5',6'-tetrahydro-2'h-spiro[cyclopentane-1,1'-inden]-2-en-4'-yl}propanoate)

INCHI for NP0222516 (ethyl 3-{5-[1-(2-hydroxy-4-methyl-5-oxofuran-2-yl)propan-2-yl]-2,4',5-trimethyl-5'-(prop-1-en-2-yl)-3',3'a,5',6'-tetrahydro-2'h-spiro[cyclopentane-1,1'-inden]-2-en-4'-yl}propanoate)

Structure for NP0222516 (ethyl 3-{5-[1-(2-hydroxy-4-methyl-5-oxofuran-2-yl)propan-2-yl]-2,4',5-trimethyl-5'-(prop-1-en-2-yl)-3',3'a,5',6'-tetrahydro-2'h-spiro[cyclopentane-1,1'-inden]-2-en-4'-yl}propanoate)

3D Structure for NP0222516 (ethyl 3-{5-[1-(2-hydroxy-4-methyl-5-oxofuran-2-yl)propan-2-yl]-2,4',5-trimethyl-5'-(prop-1-en-2-yl)-3',3'a,5',6'-tetrahydro-2'h-spiro[cyclopentane-1,1'-inden]-2-en-4'-yl}propanoate)