NP-MRD: Showing NP-Card for 8-ethyl 15-methyl (1r,2r,4r,6s,7r,8r,9s,10r,11r,15s)-9-(acetyloxy)-6-(furan-3-yl)-1,7,11,15-tetramethyl-14,18-dioxo-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadeca-12,16-diene-8,15-dicarboxylate (NP0326329)

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Record Information

Version

2.0

Created at

2022-09-12 07:47:10 UTC

Updated at

2022-09-12 07:47:11 UTC

NP-MRD ID

NP0326329

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-ethyl 15-methyl (1r,2r,4r,6s,7r,8r,9s,10r,11r,15s)-9-(acetyloxy)-6-(furan-3-yl)-1,7,11,15-tetramethyl-14,18-dioxo-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadeca-12,16-diene-8,15-dicarboxylate

Description

Hiritin belongs to the class of organic compounds known as 17-furanylsteroids and derivatives. These are steroidal compounds having a furanyl group linked to the steroid backbone at the C17 position. Based on a literature review very few articles have been published on hiritin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122209472D          

 42 47  0  0  1  0            999 V2000
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 41 42  1  1  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309122209472D          

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    3.1464   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8025   -1.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    0.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7431   -0.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3547   -0.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5906   -0.2889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0923    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1370    0.9666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3693    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1939    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4742    2.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229    2.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1400    2.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6017    1.7357    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
  6  4  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12  7  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  1  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 12 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 33 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 36 40  2  0  0  0  0
 35 41  1  0  0  0  0
  6 41  1  0  0  0  0
 31 41  1  0  0  0  0
 41 42  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0326329

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(=O)[C@H]1[C@@H](OC(C)=O)[C@@H]2[C@@]3(C)C=CC(=O)[C@@](C)(C(=O)OC)C3=CC(=O)[C@@]2(C)[C@@]23O[C@@H]2C[C@@H](C2=COC=C2)[C@]13C

> <INCHI_IDENTIFIER>
InChI=1S/C32H36O10/c1-8-40-26(36)23-24(41-16(2)33)25-28(3)11-9-20(34)29(4,27(37)38-7)19(28)14-21(35)31(25,6)32-22(42-32)13-18(30(23,32)5)17-10-12-39-15-17/h9-12,14-15,18,22-25H,8,13H2,1-7H3/t18-,22+,23+,24+,25+,28-,29-,30+,31+,32+/m0/s1

> <INCHI_KEY>
CHLBLTXSJZBUDN-SVTSIJKFSA-N

> <FORMULA>
C32H36O10

> <MOLECULAR_WEIGHT>
580.63

> <EXACT_MASS>
580.230847359

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
58.92337212106116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-ethyl 15-methyl (1R,2R,4R,6R,7R,8R,9S,10R,11R,15S)-9-(acetyloxy)-6-(furan-3-yl)-1,7,11,15-tetramethyl-14,18-dioxo-3-oxapentacyclo[8.8.0.0^{2,4}.0^{2,7}.0^{11,16}]octadeca-12,16-diene-8,15-dicarboxylate

> <JCHEM_LOGP>
3.321599695333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8579776375319645

> <JCHEM_POLAR_SURFACE_AREA>
138.71000000000004

> <JCHEM_REFRACTIVITY>
147.46779999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
8-ethyl 15-methyl (1R,2R,4R,6R,7R,8R,9S,10R,11R,15S)-9-(acetyloxy)-6-(furan-3-yl)-1,7,11,15-tetramethyl-14,18-dioxo-3-oxapentacyclo[8.8.0.0^{2,4}.0^{2,7}.0^{11,16}]octadeca-12,16-diene-8,15-dicarboxylate

> <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       3.727   8.283   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.734   7.106   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.257   5.657   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.264   4.480   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.749   4.751   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.788   3.032   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.304   2.761   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.296   3.938   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.773   5.386   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.706   6.497   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.766   6.564   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.827   1.312   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.343   1.041   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.820   2.489   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.336   2.218   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.852   1.947   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.375   0.499   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.891   0.228   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.382  -0.678   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.852  -2.124   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.714  -1.452   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      11.049  -0.685   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.710  -2.992   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      11.042  -3.765   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.866  -0.407   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.873  -1.585   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.357  -1.314   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.365  -2.491   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.834   0.135   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.254  -1.292   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.318   0.406   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.529  -1.120   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.102  -0.539   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.172   0.325   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.256   1.804   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.689   3.020   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.229   2.970   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.752   4.418   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.536   5.364   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.261   4.499   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.795   1.854   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.123   3.240   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   41                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13   29                                                  
CONECT   13   12   14   15   25                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21   25                                             
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23                                                            
CONECT   25   19   13   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   12   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   32   33   41                                             
CONECT   32   31   33                                                       
CONECT   33   32   31   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   41                                                  
CONECT   36   35   37   40                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   36                                                       
CONECT   41   35    6   31   42                                             
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₆O₁₀

Average Mass

580.6300 Da

Monoisotopic Mass

580.23085 Da

IUPAC Name

8-ethyl 15-methyl (1R,2R,4R,6R,7R,8R,9S,10R,11R,15S)-9-(acetyloxy)-6-(furan-3-yl)-1,7,11,15-tetramethyl-14,18-dioxo-3-oxapentacyclo[8.8.0.0^{2,4}.0^{2,7}.0^{11,16}]octadeca-12,16-diene-8,15-dicarboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCOC(=O)[C@H]1[C@@H](OC(C)=O)[C@@H]2[C@@]3(C)C=CC(=O)[C@@](C)(C(=O)OC)C3=CC(=O)[C@@]2(C)[C@@]23O[C@@H]2C[C@@H](C2=COC=C2)[C@]13C

InChI Identifier

InChI=1S/C32H36O10/c1-8-40-26(36)23-24(41-16(2)33)25-28(3)11-9-20(34)29(4,27(37)38-7)19(28)14-21(35)31(25,6)32-22(42-32)13-18(30(23,32)5)17-10-12-39-15-17/h9-12,14-15,18,22-25H,8,13H2,1-7H3/t18-,22+,23+,24+,25+,28-,29-,30+,31+,32+/m0/s1

InChI Key

CHLBLTXSJZBUDN-SVTSIJKFSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 17-furanylsteroids and derivatives. These are steroidal compounds having a furanyl group linked to the steroid backbone at the C17 position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

17-furanylsteroids and derivatives

Direct Parent

17-furanylsteroids and derivatives

Alternative Parents

Substituents

17-furanylsteroid skeleton
Steroid ester
3-oxo-delta-1-steroid
7-oxosteroid
Oxosteroid
Delta-1-steroid
Naphthopyran
Naphthalene
Tricarboxylic acid or derivatives
Cyclohexenone
Pyran
Oxane
Heteroaromatic compound
Furan
Methyl ester
Carboxylic acid ester
Ketone
Cyclic ketone
Oxacycle
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	3.32	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	138.71 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	147.47 m³·mol⁻¹	ChemAxon
Polarizability	58.92 Å³	ChemAxon
Number of Rings	6	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

23339410

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44566671

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 8-ethyl 15-methyl (1r,2r,4r,6s,7r,8r,9s,10r,11r,15s)-9-(acetyloxy)-6-(furan-3-yl)-1,7,11,15-tetramethyl-14,18-dioxo-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadeca-12,16-diene-8,15-dicarboxylate (NP0326329)

MOL for NP0326329 (8-ethyl 15-methyl (1r,2r,4r,6s,7r,8r,9s,10r,11r,15s)-9-(acetyloxy)-6-(furan-3-yl)-1,7,11,15-tetramethyl-14,18-dioxo-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadeca-12,16-diene-8,15-dicarboxylate)

3D MOL for NP0326329 (8-ethyl 15-methyl (1r,2r,4r,6s,7r,8r,9s,10r,11r,15s)-9-(acetyloxy)-6-(furan-3-yl)-1,7,11,15-tetramethyl-14,18-dioxo-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadeca-12,16-diene-8,15-dicarboxylate)

3D SDF for NP0326329 (8-ethyl 15-methyl (1r,2r,4r,6s,7r,8r,9s,10r,11r,15s)-9-(acetyloxy)-6-(furan-3-yl)-1,7,11,15-tetramethyl-14,18-dioxo-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadeca-12,16-diene-8,15-dicarboxylate)

3D-SDF for NP0326329 (8-ethyl 15-methyl (1r,2r,4r,6s,7r,8r,9s,10r,11r,15s)-9-(acetyloxy)-6-(furan-3-yl)-1,7,11,15-tetramethyl-14,18-dioxo-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadeca-12,16-diene-8,15-dicarboxylate)

PDB for NP0326329 (8-ethyl 15-methyl (1r,2r,4r,6s,7r,8r,9s,10r,11r,15s)-9-(acetyloxy)-6-(furan-3-yl)-1,7,11,15-tetramethyl-14,18-dioxo-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadeca-12,16-diene-8,15-dicarboxylate)

3D PDB for NP0326329 (8-ethyl 15-methyl (1r,2r,4r,6s,7r,8r,9s,10r,11r,15s)-9-(acetyloxy)-6-(furan-3-yl)-1,7,11,15-tetramethyl-14,18-dioxo-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadeca-12,16-diene-8,15-dicarboxylate)

SMILES for NP0326329 (8-ethyl 15-methyl (1r,2r,4r,6s,7r,8r,9s,10r,11r,15s)-9-(acetyloxy)-6-(furan-3-yl)-1,7,11,15-tetramethyl-14,18-dioxo-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadeca-12,16-diene-8,15-dicarboxylate)

INCHI for NP0326329 (8-ethyl 15-methyl (1r,2r,4r,6s,7r,8r,9s,10r,11r,15s)-9-(acetyloxy)-6-(furan-3-yl)-1,7,11,15-tetramethyl-14,18-dioxo-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadeca-12,16-diene-8,15-dicarboxylate)

Structure for NP0326329 (8-ethyl 15-methyl (1r,2r,4r,6s,7r,8r,9s,10r,11r,15s)-9-(acetyloxy)-6-(furan-3-yl)-1,7,11,15-tetramethyl-14,18-dioxo-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadeca-12,16-diene-8,15-dicarboxylate)

3D Structure for NP0326329 (8-ethyl 15-methyl (1r,2r,4r,6s,7r,8r,9s,10r,11r,15s)-9-(acetyloxy)-6-(furan-3-yl)-1,7,11,15-tetramethyl-14,18-dioxo-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadeca-12,16-diene-8,15-dicarboxylate)