NP-MRD: Showing NP-Card for (1's,2r,2's,5'r,6'r,10'r,12's,14's)-5'-[(1s)-1-[(1s,3r,5s)-1-ethyl-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-6',10'-dimethyl-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecan]-8'-ene-5,7'-dione (NP0234763)

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Record Information

Version

2.0

Created at

2022-09-06 17:00:20 UTC

Updated at

2022-09-06 17:00:20 UTC

NP-MRD ID

NP0234763

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1's,2r,2's,5'r,6'r,10'r,12's,14's)-5'-[(1s)-1-[(1s,3r,5s)-1-ethyl-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-6',10'-dimethyl-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecan]-8'-ene-5,7'-dione

Description

Petuniolide D belongs to the class of organic compounds known as 1,3-dioxepanes. These are dioxepanes with the two ring oxygen atoms at position 1 and 3, respectively. (1's,2r,2's,5'r,6'r,10'r,12's,14's)-5'-[(1s)-1-[(1s,3r,5s)-1-ethyl-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-6',10'-dimethyl-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecan]-8'-ene-5,7'-dione is found in Petunia integrifolia. Based on a literature review very few articles have been published on Petuniolide D.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062219002D          

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M  END

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M  END


  Mrv1652309062219002D          

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    5.6432   -8.0859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0301   -8.6379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8586   -7.8310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3150   -4.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107   -4.2345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3271   -3.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424   -5.1614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343   -4.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4923   -4.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9387   -4.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343   -5.5739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  1  0  0  0
  8  6  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 11 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  6  0  0  0
 13 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 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  2  0  0  0  0
 24 26  1  0  0  0  0
 21 26  1  1  0  0  0
 21 27  1  0  0  0  0
 27 28  1  1  0  0  0
 29 28  1  1  0  0  0
 12 29  1  0  0  0  0
 27 29  1  0  0  0  0
  5 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
  3 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
  3 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0234763

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@]12OC(C)(C)[C@](C)(C[C@@H](O1)[C@@H](C)[C@H]1CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(CCC(=O)O5)[C@H](C)C4=CC(=O)[C@]13C)O2

> <INCHI_IDENTIFIER>
InChI=1S/C30H42O7/c1-8-30-34-20(14-27(6,37-30)26(4,5)36-30)15(2)18-9-10-19-23-17(13-21(31)28(18,19)7)16(3)29(25-24(23)33-25)12-11-22(32)35-29/h13,15-16,18-20,23-25H,8-12,14H2,1-7H3/t15-,16+,18+,19-,20+,23+,24-,25-,27-,28+,29+,30-/m0/s1

> <INCHI_KEY>
JMPQRNYOYDSUAB-IMOJEFJDSA-N

> <FORMULA>
C30H42O7

> <MOLECULAR_WEIGHT>
514.659

> <EXACT_MASS>
514.293053692

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
36.53683804725766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'S,2R,2'S,5'R,6'R,10'R,12'S,14'S)-5'-[(1S)-1-[(1S,3R,5S)-1-ethyl-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-6',10'-dimethyl-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0^{2,6}.0^{12,14}]tetradecan]-8'-ene-5,7'-dione

> <JCHEM_LOGP>
4.987099159666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.893735498737225

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8250686239896905

> <JCHEM_POLAR_SURFACE_AREA>
83.59000000000002

> <JCHEM_REFRACTIVITY>
135.323

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2R,2'S,5'R,6'R,10'R,12'S,14'S)-5'-[(1S)-1-[(1S,3R,5S)-1-ethyl-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-6',10'-dimethyl-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0^{2,6}.0^{12,14}]tetradecan]-8'-ene-5,7'-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       1.739 -13.914   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.611 -12.866   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.953 -11.365   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.455 -11.022   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.123  -9.635   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.663  -9.635   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.433  -8.301   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.433 -10.968   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.806 -12.375   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.951 -13.406   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.285 -12.636   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.749 -13.111   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.894 -12.081   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.573 -10.575   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.109 -10.099   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.789  -8.592   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.964 -11.129   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.488  -9.665   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.358 -12.557   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.503 -11.526   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.678 -14.063   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.924 -13.158   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.170 -14.063   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.694 -15.528   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      14.600 -16.774   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      12.154 -15.528   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      10.534 -15.094   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.390 -16.124   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.069 -14.618   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.455  -8.247   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.953  -7.904   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.611  -6.403   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.386  -9.635   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.251  -8.865   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.919  -7.477   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.752  -9.207   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.251 -10.405   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   33   37                                             
CONECT    4    3    5                                                       
CONECT    5    4    6   30                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   17                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13   29                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   11    8   18                                             
CONECT   18   17                                                            
CONECT   19   13   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   26   27                                             
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   21                                                       
CONECT   27   21   28   29                                                  
CONECT   28   27   29                                                       
CONECT   29   28   12   27                                                  
CONECT   30    5   31                                                       
CONECT   31   30   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31    3                                                       
CONECT   34   31   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34    3                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₂O₇

Average Mass

514.6590 Da

Monoisotopic Mass

514.29305 Da

IUPAC Name

(1'S,2R,2'S,5'R,6'R,10'R,12'S,14'S)-5'-[(1S)-1-[(1S,3R,5S)-1-ethyl-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-6',10'-dimethyl-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0^{2,6}.0^{12,14}]tetradecan]-8'-ene-5,7'-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@@]12OC(C)(C)[C@](C)(C[C@@H](O1)[C@@H](C)[C@H]1CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(CCC(=O)O5)[C@H](C)C4=CC(=O)[C@]13C)O2

InChI Identifier

InChI=1S/C30H42O7/c1-8-30-34-20(14-27(6,37-30)26(4,5)36-30)15(2)18-9-10-19-23-17(13-21(31)28(18,19)7)16(3)29(25-24(23)33-25)12-11-22(32)35-29/h13,15-16,18-20,23-25H,8-12,14H2,1-7H3/t15-,16+,18+,19-,20+,23+,24-,25-,27-,28+,29+,30-/m0/s1

InChI Key

JMPQRNYOYDSUAB-IMOJEFJDSA-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
Petunia integrifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,3-dioxepanes. These are dioxepanes with the two ring oxygen atoms at position 1 and 3, respectively.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dioxepanes

Sub Class

1,3-dioxepanes

Direct Parent

1,3-dioxepanes

Alternative Parents

Substituents

Cyclohexenone
Oxepane
Ortho ester
Carboxylic acid orthoester
1,3-dioxepane
Gamma butyrolactone
Meta-dioxane
Tetrahydrofuran
Meta-dioxolane
Orthocarboxylic acid derivative
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	4.99	ChemAxon
pKa (Strongest Acidic)	14.89	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	83.59 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	135.32 m³·mol⁻¹	ChemAxon
Polarizability	36.54 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

132472925

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1's,2r,2's,5'r,6'r,10'r,12's,14's)-5'-[(1s)-1-[(1s,3r,5s)-1-ethyl-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-6',10'-dimethyl-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecan]-8'-ene-5,7'-dione (NP0234763)

MOL for NP0234763 ((1's,2r,2's,5'r,6'r,10'r,12's,14's)-5'-[(1s)-1-[(1s,3r,5s)-1-ethyl-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-6',10'-dimethyl-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecan]-8'-ene-5,7'-dione)

3D MOL for NP0234763 ((1's,2r,2's,5'r,6'r,10'r,12's,14's)-5'-[(1s)-1-[(1s,3r,5s)-1-ethyl-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-6',10'-dimethyl-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecan]-8'-ene-5,7'-dione)

3D SDF for NP0234763 ((1's,2r,2's,5'r,6'r,10'r,12's,14's)-5'-[(1s)-1-[(1s,3r,5s)-1-ethyl-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-6',10'-dimethyl-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecan]-8'-ene-5,7'-dione)

3D-SDF for NP0234763 ((1's,2r,2's,5'r,6'r,10'r,12's,14's)-5'-[(1s)-1-[(1s,3r,5s)-1-ethyl-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-6',10'-dimethyl-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecan]-8'-ene-5,7'-dione)

PDB for NP0234763 ((1's,2r,2's,5'r,6'r,10'r,12's,14's)-5'-[(1s)-1-[(1s,3r,5s)-1-ethyl-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-6',10'-dimethyl-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecan]-8'-ene-5,7'-dione)

3D PDB for NP0234763 ((1's,2r,2's,5'r,6'r,10'r,12's,14's)-5'-[(1s)-1-[(1s,3r,5s)-1-ethyl-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-6',10'-dimethyl-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecan]-8'-ene-5,7'-dione)

SMILES for NP0234763 ((1's,2r,2's,5'r,6'r,10'r,12's,14's)-5'-[(1s)-1-[(1s,3r,5s)-1-ethyl-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-6',10'-dimethyl-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecan]-8'-ene-5,7'-dione)

INCHI for NP0234763 ((1's,2r,2's,5'r,6'r,10'r,12's,14's)-5'-[(1s)-1-[(1s,3r,5s)-1-ethyl-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-6',10'-dimethyl-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecan]-8'-ene-5,7'-dione)

Structure for NP0234763 ((1's,2r,2's,5'r,6'r,10'r,12's,14's)-5'-[(1s)-1-[(1s,3r,5s)-1-ethyl-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-6',10'-dimethyl-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecan]-8'-ene-5,7'-dione)

3D Structure for NP0234763 ((1's,2r,2's,5'r,6'r,10'r,12's,14's)-5'-[(1s)-1-[(1s,3r,5s)-1-ethyl-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-6',10'-dimethyl-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecan]-8'-ene-5,7'-dione)