NP-MRD: Showing NP-Card for 2'-hydroxy-4'-methyl-5'-(1-{1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)-11'-oxaspiro[oxolane-2,13'-pentacyclo[7.6.0.0¹,¹⁴.0⁴,⁸.0¹⁰,¹²]pentadecane]-3',5-dione (NP0213467)

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Record Information

Version

2.0

Created at

2022-09-05 12:27:48 UTC

Updated at

2022-09-05 12:27:48 UTC

NP-MRD ID

NP0213467

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2'-hydroxy-4'-methyl-5'-(1-{1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)-11'-oxaspiro[oxolane-2,13'-pentacyclo[7.6.0.0¹,¹⁴.0⁴,⁸.0¹⁰,¹²]pentadecane]-3',5-dione

Description

2'-Hydroxy-4'-methyl-5'-(1-{1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]Octan-3-yl}ethyl)-11'-oxaspiro[oxolane-2,13'-pentacyclo[7.6.0.0¹,¹⁴.0⁴,⁸.0¹⁰,¹²]Pentadecane]-3',5-dione 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. 2'-hydroxy-4'-methyl-5'-(1-{1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)-11'-oxaspiro[oxolane-2,13'-pentacyclo[7.6.0.0¹,¹⁴.0⁴,⁸.0¹⁰,¹²]pentadecane]-3',5-dione is found in Petunia axillaris. 2'-Hydroxy-4'-methyl-5'-(1-{1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]Octan-3-yl}ethyl)-11'-oxaspiro[oxolane-2,13'-pentacyclo[7.6.0.0¹,¹⁴.0⁴,⁸.0¹⁰,¹²]Pentadecane]-3',5-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261502172D          

 37 44  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1533004261502172D          

 37 44  0  0  0  0            999 V2000
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    4.4591   -1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2387   -1.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2231   -2.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8812   -2.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4338   -2.5987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5356   -2.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1097   -3.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7108   -2.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2848   -3.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6837   -4.0418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4600   -3.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0340   -4.0105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611   -2.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5636   -3.2400    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  1  0  0  0  0
  5  6  1  0  0  0  0
  5  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
  3 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  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
 21 22  1  0  0  0  0
 20 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
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 19 31  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 15 36  1  0  0  0  0
 18 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0213467

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C1CCC2C3C4OC4C4(CCC(=O)O4)C4CC34C(O)C(=O)C12C)C1CC2(C)OC(C)(OC2(C)C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C29H40O8/c1-13(16-11-25(4)24(2,3)36-27(6,34-16)37-25)14-7-8-15-19-20-23(33-20)29(10-9-18(30)35-29)17-12-28(17,19)22(32)21(31)26(14,15)5/h13-17,19-20,22-23,32H,7-12H2,1-6H3

> <INCHI_KEY>
ZPKMPYIQNQXWAG-UHFFFAOYSA-N

> <FORMULA>
C29H40O8

> <MOLECULAR_WEIGHT>
516.631

> <EXACT_MASS>
516.272318248

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
55.497560286617315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2'-hydroxy-4'-methyl-5'-(1-{1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)-11'-oxaspiro[oxolane-2,13'-pentacyclo[7.6.0.0¹,¹⁴.0⁴,⁸.0¹⁰,¹²]pentadecane]-3',5-dione

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
3.177826149333334

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.922996925822847

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7072770240228197

> <JCHEM_POLAR_SURFACE_AREA>
103.82

> <JCHEM_REFRACTIVITY>
129.2308

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2'-hydroxy-4'-methyl-5'-(1-{1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)-11'-oxaspiro[oxolane-2,13'-pentacyclo[7.6.0.0¹,¹⁴.0⁴,⁸.0¹⁰,¹²]pentadecane]-3',5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      -0.391  -6.992   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.683  -5.479   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.138  -4.976   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.316  -3.446   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.623  -2.631   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.456  -1.101   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.598  -4.125   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.754  -5.902   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.569  -7.208   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.224  -6.069   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -5.578  -4.601   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.075  -3.145   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.541  -2.674   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.556  -1.682   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.481  -4.471   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.349  -2.936   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.767  -2.337   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.776  -3.501   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.316  -3.530   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.111  -2.211   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.906  -0.892   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.650  -2.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.395  -3.588   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.324  -2.360   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.779  -2.863   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.750  -4.403   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.978  -5.331   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.276  -4.851   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.600  -4.907   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.805  -6.226   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.060  -4.878   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.265  -6.197   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.010  -7.545   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.725  -6.167   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.930  -7.486   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.981  -4.819   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.052  -6.048   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7   12                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8    3                                                       
CONECT   11    8   12                                                       
CONECT   12   11    5   13   14                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    2   16   36                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   36                                                  
CONECT   19   18   20   31                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   22                                                       
CONECT   22   21   20   23                                                  
CONECT   23   22   24   28   29                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   23                                                       
CONECT   29   23   30   31                                                  
CONECT   30   29   31                                                       
CONECT   31   30   19   29   32                                             
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   15   18   37                                             
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₀O₈

Average Mass

516.6310 Da

Monoisotopic Mass

516.27232 Da

IUPAC Name

2'-hydroxy-4'-methyl-5'-(1-{1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)-11'-oxaspiro[oxolane-2,13'-pentacyclo[7.6.0.0¹,¹⁴.0⁴,⁸.0¹⁰,¹²]pentadecane]-3',5-dione

Traditional Name

2'-hydroxy-4'-methyl-5'-(1-{1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)-11'-oxaspiro[oxolane-2,13'-pentacyclo[7.6.0.0¹,¹⁴.0⁴,⁸.0¹⁰,¹²]pentadecane]-3',5-dione

CAS Registry Number

Not Available

SMILES

CC(C1CCC2C3C4OC4C4(CCC(=O)O4)C4CC34C(O)C(=O)C12C)C1CC2(C)OC(C)(OC2(C)C)O1

InChI Identifier

InChI=1S/C29H40O8/c1-13(16-11-25(4)24(2,3)36-27(6,34-16)37-25)14-7-8-15-19-20-23(33-20)29(10-9-18(30)35-29)17-12-28(17,19)22(32)21(31)26(14,15)5/h13-17,19-20,22-23,32H,7-12H2,1-6H3

InChI Key

ZPKMPYIQNQXWAG-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
Petunia axillaris	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

1,3-dioxepane
Carboxylic acid orthoester
Oxepane
Ortho ester
Meta-dioxane
Gamma butyrolactone
Meta-dioxolane
Tetrahydrofuran
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Orthocarboxylic acid derivative
Ketone
Lactone
Ether
Oxirane
Dialkyl ether
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
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	2.88	ALOGPS
logP	3.18	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	12.92	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	103.82 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	129.23 m³·mol⁻¹	ChemAxon
Polarizability	55.5 Å³	ChemAxon
Number of Rings	8	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

14777857

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2'-hydroxy-4'-methyl-5'-(1-{1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)-11'-oxaspiro[oxolane-2,13'-pentacyclo[7.6.0.0¹,¹⁴.0⁴,⁸.0¹⁰,¹²]pentadecane]-3',5-dione (NP0213467)

MOL for NP0213467 (2'-hydroxy-4'-methyl-5'-(1-{1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)-11'-oxaspiro[oxolane-2,13'-pentacyclo[7.6.0.0¹,¹⁴.0⁴,⁸.0¹⁰,¹²]pentadecane]-3',5-dione)

3D MOL for NP0213467 (2'-hydroxy-4'-methyl-5'-(1-{1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)-11'-oxaspiro[oxolane-2,13'-pentacyclo[7.6.0.0¹,¹⁴.0⁴,⁸.0¹⁰,¹²]pentadecane]-3',5-dione)

3D SDF for NP0213467 (2'-hydroxy-4'-methyl-5'-(1-{1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)-11'-oxaspiro[oxolane-2,13'-pentacyclo[7.6.0.0¹,¹⁴.0⁴,⁸.0¹⁰,¹²]pentadecane]-3',5-dione)

3D-SDF for NP0213467 (2'-hydroxy-4'-methyl-5'-(1-{1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)-11'-oxaspiro[oxolane-2,13'-pentacyclo[7.6.0.0¹,¹⁴.0⁴,⁸.0¹⁰,¹²]pentadecane]-3',5-dione)

PDB for NP0213467 (2'-hydroxy-4'-methyl-5'-(1-{1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)-11'-oxaspiro[oxolane-2,13'-pentacyclo[7.6.0.0¹,¹⁴.0⁴,⁸.0¹⁰,¹²]pentadecane]-3',5-dione)

3D PDB for NP0213467 (2'-hydroxy-4'-methyl-5'-(1-{1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)-11'-oxaspiro[oxolane-2,13'-pentacyclo[7.6.0.0¹,¹⁴.0⁴,⁸.0¹⁰,¹²]pentadecane]-3',5-dione)

SMILES for NP0213467 (2'-hydroxy-4'-methyl-5'-(1-{1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)-11'-oxaspiro[oxolane-2,13'-pentacyclo[7.6.0.0¹,¹⁴.0⁴,⁸.0¹⁰,¹²]pentadecane]-3',5-dione)

INCHI for NP0213467 (2'-hydroxy-4'-methyl-5'-(1-{1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)-11'-oxaspiro[oxolane-2,13'-pentacyclo[7.6.0.0¹,¹⁴.0⁴,⁸.0¹⁰,¹²]pentadecane]-3',5-dione)

Structure for NP0213467 (2'-hydroxy-4'-methyl-5'-(1-{1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)-11'-oxaspiro[oxolane-2,13'-pentacyclo[7.6.0.0¹,¹⁴.0⁴,⁸.0¹⁰,¹²]pentadecane]-3',5-dione)

3D Structure for NP0213467 (2'-hydroxy-4'-methyl-5'-(1-{1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl}ethyl)-11'-oxaspiro[oxolane-2,13'-pentacyclo[7.6.0.0¹,¹⁴.0⁴,⁸.0¹⁰,¹²]pentadecane]-3',5-dione)