NP-MRD: Showing NP-Card for (1'r,2s,2's,3'r,4's,8'r,9'r)-9'-(acetyloxy)-12'-[(acetyloxy)methyl]-3'-methyl-10'-oxaspiro[oxirane-2,7'-tricyclo[6.4.0.0²,⁴]dodecan]-11'-en-3'-ylmethyl (4z)-dec-4-enoate (NP0208374)

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Record Information

Version

2.0

Created at

2022-09-05 05:21:21 UTC

Updated at

2022-09-05 05:21:21 UTC

NP-MRD ID

NP0208374

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1'r,2s,2's,3'r,4's,8'r,9'r)-9'-(acetyloxy)-12'-[(acetyloxy)methyl]-3'-methyl-10'-oxaspiro[oxirane-2,7'-tricyclo[6.4.0.0²,⁴]dodecan]-11'-en-3'-ylmethyl (4z)-dec-4-enoate

Description

(4R,5S)-4alpha-Acetoxy-1-(acetoxymethyl)-4,4aalpha,6,7,7abeta,8,8abeta,8balpha-octahydro-8-methyl-8beta-[[[(Z)-4-decenoyl]oxy]methyl]spiro[5H-cyclopropa[3,4]cyclohepta[1,2-c]pyran-5,2'-oxirane] belongs to the class of organic compounds known as aromadendrane sesquiterpenoids. These are sesquiterpenoids with a structure based on an aromadendrane (a cyclopropa[e]azulene derivative) skeleton. Some aromadendrane sesquiterpenoids are found in essential oils. Certain aromadendrane Sesquiterpenoids from the Leaves of Xylopia brasiliensis were found to possess antifungal activities. (1'r,2s,2's,3'r,4's,8'r,9'r)-9'-(acetyloxy)-12'-[(acetyloxy)methyl]-3'-methyl-10'-oxaspiro[oxirane-2,7'-tricyclo[6.4.0.0²,⁴]dodecan]-11'-en-3'-ylmethyl (4z)-dec-4-enoate is found in Plagiochila porelloides. Based on a literature review very few articles have been published on (4R,5S)-4alpha-Acetoxy-1-(acetoxymethyl)-4,4aalpha,6,7,7abeta,8,8abeta,8balpha-octahydro-8-methyl-8beta-[[[(Z)-4-decenoyl]oxy]methyl]spiro[5H-cyclopropa[3,4]cyclohepta[1,2-c]pyran-5,2'-oxirane].

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052207212D          

 37 40  0  0  1  0            999 V2000
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 37 16  1  1  0  0  0
 14 37  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309052207212D          

 37 40  0  0  1  0            999 V2000
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    7.7991   -7.4880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8402   -8.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5743   -8.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -8.7596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3719   -7.5592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6377   -7.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5966   -6.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625   -5.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8214   -5.1585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872   -4.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3942   -5.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0461   -3.9582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2896   -5.9113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1262   -5.1026    0.0000 C   0  0  1  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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  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  1  0  0  0  0
 19 21  1  6  0  0  0
 22 19  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  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
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 36 30  1  6  0  0  0
 22 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 16  1  1  0  0  0
 14 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0208374

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC\C=C/CCC(=O)OC[C@]1(C)[C@H]2CC[C@@]3(CO3)[C@@H]3[C@@H](OC(C)=O)OC=C(COC(C)=O)[C@@H]3[C@@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C29H42O8/c1-5-6-7-8-9-10-11-12-23(32)35-17-28(4)22-13-14-29(18-36-29)26-24(25(22)28)21(15-33-19(2)30)16-34-27(26)37-20(3)31/h9-10,16,22,24-27H,5-8,11-15,17-18H2,1-4H3/b10-9-/t22-,24+,25-,26-,27+,28+,29+/m0/s1

> <INCHI_KEY>
IOFQFVXNNAGUJG-DDNYPZRKSA-N

> <FORMULA>
C29H42O8

> <MOLECULAR_WEIGHT>
518.647

> <EXACT_MASS>
518.287968312

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
57.56701409379525

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1'R,2S,2'S,3'R,4'S,8'R,9'R)-9'-(acetyloxy)-12'-[(acetyloxy)methyl]-3'-methyl-10'-oxaspiro[oxirane-2,7'-tricyclo[6.4.0.0^{2,4}]dodecan]-11'-en-3'-yl]methyl (4Z)-dec-4-enoate

> <JCHEM_LOGP>
4.008622725999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.123510526360663

> <JCHEM_POLAR_SURFACE_AREA>
100.66

> <JCHEM_REFRACTIVITY>
136.2883

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2S,2'S,3'R,4'S,8'R,9'R)-9'-(acetyloxy)-12'-[(acetyloxy)methyl]-3'-methyl-10'-oxaspiro[oxirane-2,7'-tricyclo[6.4.0.0^{2,4}]dodecan]-11'-en-3'-ylmethyl (4Z)-dec-4-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       1.573  -1.148   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.907  -1.918   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.240  -1.148   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.574  -1.918   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.574  -3.458   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.240  -4.228   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.240  -5.768   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.574  -6.538   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.908  -5.768   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.241  -6.538   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.241  -8.078   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       9.575  -5.768   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      10.909  -6.538   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.909  -8.078   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.392  -8.345   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.425  -8.345   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.965  -8.384   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.895  -9.611   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.515 -11.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.031 -11.371   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      15.042 -12.551   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      13.111 -11.737   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.188 -13.275   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      14.558 -13.978   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      14.635 -15.516   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.005 -16.218   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      13.341 -16.351   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      11.894 -14.111   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.524 -13.408   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.447 -11.870   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.077 -11.167   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.000  -9.629   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.629  -8.927   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.336  -9.762   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.553  -7.389   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      11.741 -11.034   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.436  -9.525   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   37                                             
CONECT   15   14                                                            
CONECT   16   14   17   37                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   22                                             
CONECT   20   19   21                                                       
CONECT   21   20   19                                                       
CONECT   22   19   23   36                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   23   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   30   22   37                                                  
CONECT   37   36   16   14                                                  
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

View in JSmol

Synonyms

Value	Source
(4R,5S)-4a-Acetoxy-1-(acetoxymethyl)-4,4aalpha,6,7,7abeta,8,8abeta,8balpha-octahydro-8-methyl-8b-[[[(Z)-4-decenoyl]oxy]methyl]spiro[5H-cyclopropa[3,4]cyclohepta[1,2-c]pyran-5,2'-oxirane]	Generator
(4R,5S)-4Α-acetoxy-1-(acetoxymethyl)-4,4aalpha,6,7,7abeta,8,8abeta,8balpha-octahydro-8-methyl-8β-[[[(Z)-4-decenoyl]oxy]methyl]spiro[5H-cyclopropa[3,4]cyclohepta[1,2-c]pyran-5,2'-oxirane]	Generator

Chemical Formula

C₂₉H₄₂O₈

Average Mass

518.6470 Da

Monoisotopic Mass

518.28797 Da

IUPAC Name

[(1'R,2S,2'S,3'R,4'S,8'R,9'R)-9'-(acetyloxy)-12'-[(acetyloxy)methyl]-3'-methyl-10'-oxaspiro[oxirane-2,7'-tricyclo[6.4.0.0^{2,4}]dodecan]-11'-en-3'-yl]methyl (4Z)-dec-4-enoate

Traditional Name

(1'R,2S,2'S,3'R,4'S,8'R,9'R)-9'-(acetyloxy)-12'-[(acetyloxy)methyl]-3'-methyl-10'-oxaspiro[oxirane-2,7'-tricyclo[6.4.0.0^{2,4}]dodecan]-11'-en-3'-ylmethyl (4Z)-dec-4-enoate

CAS Registry Number

Not Available

SMILES

CCCCC\C=C/CCC(=O)OC[C@]1(C)[C@H]2CC[C@@]3(CO3)[C@@H]3[C@@H](OC(C)=O)OC=C(COC(C)=O)[C@@H]3[C@@H]12

InChI Identifier

InChI=1S/C29H42O8/c1-5-6-7-8-9-10-11-12-23(32)35-17-28(4)22-13-14-29(18-36-29)26-24(25(22)28)21(15-33-19(2)30)16-34-27(26)37-20(3)31/h9-10,16,22,24-27H,5-8,11-15,17-18H2,1-4H3/b10-9-/t22-,24+,25-,26-,27+,28+,29+/m0/s1

InChI Key

IOFQFVXNNAGUJG-DDNYPZRKSA-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
Plagiochila porelloides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromadendrane sesquiterpenoids. These are sesquiterpenoids with a structure based on an aromadendrane (a cyclopropa[e]azulene derivative) skeleton. Some aromadendrane sesquiterpenoids are found in essential oils. Certain aromadendrane Sesquiterpenoids from the Leaves of Xylopia brasiliensis were found to possess antifungal activities.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Aromadendrane sesquiterpenoids

Alternative Parents

Substituents

Aromadendrane sesquiterpenoid
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Acetal
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Carbonyl group
Organic oxygen 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	4.01	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	100.66 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	136.29 m³·mol⁻¹	ChemAxon
Polarizability	57.57 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

101675245

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1'r,2s,2's,3'r,4's,8'r,9'r)-9'-(acetyloxy)-12'-[(acetyloxy)methyl]-3'-methyl-10'-oxaspiro[oxirane-2,7'-tricyclo[6.4.0.0²,⁴]dodecan]-11'-en-3'-ylmethyl (4z)-dec-4-enoate (NP0208374)

MOL for NP0208374 ((1'r,2s,2's,3'r,4's,8'r,9'r)-9'-(acetyloxy)-12'-[(acetyloxy)methyl]-3'-methyl-10'-oxaspiro[oxirane-2,7'-tricyclo[6.4.0.0²,⁴]dodecan]-11'-en-3'-ylmethyl (4z)-dec-4-enoate)

3D MOL for NP0208374 ((1'r,2s,2's,3'r,4's,8'r,9'r)-9'-(acetyloxy)-12'-[(acetyloxy)methyl]-3'-methyl-10'-oxaspiro[oxirane-2,7'-tricyclo[6.4.0.0²,⁴]dodecan]-11'-en-3'-ylmethyl (4z)-dec-4-enoate)

3D SDF for NP0208374 ((1'r,2s,2's,3'r,4's,8'r,9'r)-9'-(acetyloxy)-12'-[(acetyloxy)methyl]-3'-methyl-10'-oxaspiro[oxirane-2,7'-tricyclo[6.4.0.0²,⁴]dodecan]-11'-en-3'-ylmethyl (4z)-dec-4-enoate)

3D-SDF for NP0208374 ((1'r,2s,2's,3'r,4's,8'r,9'r)-9'-(acetyloxy)-12'-[(acetyloxy)methyl]-3'-methyl-10'-oxaspiro[oxirane-2,7'-tricyclo[6.4.0.0²,⁴]dodecan]-11'-en-3'-ylmethyl (4z)-dec-4-enoate)

PDB for NP0208374 ((1'r,2s,2's,3'r,4's,8'r,9'r)-9'-(acetyloxy)-12'-[(acetyloxy)methyl]-3'-methyl-10'-oxaspiro[oxirane-2,7'-tricyclo[6.4.0.0²,⁴]dodecan]-11'-en-3'-ylmethyl (4z)-dec-4-enoate)

3D PDB for NP0208374 ((1'r,2s,2's,3'r,4's,8'r,9'r)-9'-(acetyloxy)-12'-[(acetyloxy)methyl]-3'-methyl-10'-oxaspiro[oxirane-2,7'-tricyclo[6.4.0.0²,⁴]dodecan]-11'-en-3'-ylmethyl (4z)-dec-4-enoate)

SMILES for NP0208374 ((1'r,2s,2's,3'r,4's,8'r,9'r)-9'-(acetyloxy)-12'-[(acetyloxy)methyl]-3'-methyl-10'-oxaspiro[oxirane-2,7'-tricyclo[6.4.0.0²,⁴]dodecan]-11'-en-3'-ylmethyl (4z)-dec-4-enoate)

INCHI for NP0208374 ((1'r,2s,2's,3'r,4's,8'r,9'r)-9'-(acetyloxy)-12'-[(acetyloxy)methyl]-3'-methyl-10'-oxaspiro[oxirane-2,7'-tricyclo[6.4.0.0²,⁴]dodecan]-11'-en-3'-ylmethyl (4z)-dec-4-enoate)

Structure for NP0208374 ((1'r,2s,2's,3'r,4's,8'r,9'r)-9'-(acetyloxy)-12'-[(acetyloxy)methyl]-3'-methyl-10'-oxaspiro[oxirane-2,7'-tricyclo[6.4.0.0²,⁴]dodecan]-11'-en-3'-ylmethyl (4z)-dec-4-enoate)

3D Structure for NP0208374 ((1'r,2s,2's,3'r,4's,8'r,9'r)-9'-(acetyloxy)-12'-[(acetyloxy)methyl]-3'-methyl-10'-oxaspiro[oxirane-2,7'-tricyclo[6.4.0.0²,⁴]dodecan]-11'-en-3'-ylmethyl (4z)-dec-4-enoate)