NP-MRD: Showing NP-Card for 12-hydroxy-2,2,4,9-tetramethyl-7-oxo-6-oxatricyclo[6.3.1.0⁴,¹²]dodecan-11-yl acetate (NP0241343)

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Record Information

Version

2.0

Created at

2022-09-07 01:23:58 UTC

Updated at

2022-09-07 01:23:59 UTC

NP-MRD ID

NP0241343

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-hydroxy-2,2,4,9-tetramethyl-7-oxo-6-oxatricyclo[6.3.1.0⁴,¹²]dodecan-11-yl acetate

Description

12-Hydroxy-2,2,4,9-tetramethyl-7-oxo-6-oxatricyclo[6.3.1.0⁴,¹²]Dodecan-11-yl acetate belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. 12-hydroxy-2,2,4,9-tetramethyl-7-oxo-6-oxatricyclo[6.3.1.0⁴,¹²]dodecan-11-yl acetate is found in Botrytis cinerea. 12-Hydroxy-2,2,4,9-tetramethyl-7-oxo-6-oxatricyclo[6.3.1.0⁴,¹²]Dodecan-11-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 48 50  0  0  0  0  0  0  0  0999 V2000
    2.7527    3.9622    1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150    2.6282    1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8681    2.2890    2.4797 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7891    1.7555    0.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1797    0.4876    0.5797 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1343   -0.6015    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5525   -1.9045   -0.1871 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3940   -2.9892    0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223   -2.1311    0.1634 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5502   -3.1478   -0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1456   -3.9172   -1.3698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9324   -3.1946   -0.6611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7363   -1.9982   -0.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8108   -0.8753   -0.8685 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2557   -0.8682   -2.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3455    0.5082   -0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1397    1.3091   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9990    2.5687   -0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3896    1.7554    1.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0297    0.3602   -0.2243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7276   -0.9383    0.2051 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3775   -0.7623    1.4237 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718    4.5826    1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8273    3.7479    0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2533    4.4303    0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0503    0.3895    1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6766   -0.1894   -0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9480   -0.6729    0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6728   -2.1360   -1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647   -3.8992   -0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9953   -3.1961    1.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4353   -2.6215    0.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -2.5793    1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4046   -2.0934   -1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3230   -1.9127    0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2317    0.1645   -2.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0092   -1.4151   -2.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129   -1.3945   -2.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6977    0.9628   -1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1773    0.5141    0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6212    2.3409   -1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0140    3.0174   -0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500    3.2725   -0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955    1.3655    2.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4361    1.4652    1.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3831    2.8775    1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2249    0.2816   -1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430   -1.5981    1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  5 20  1  0
 20 17  1  0
 17 18  1  0
 17 19  1  0
 17 16  1  0
 16 14  1  0
 14 15  1  6
 14 13  1  0
 13 12  1  0
 12 10  1  0
 10 11  2  0
 10  9  1  0
  9 21  1  0
 21 22  1  1
  9  7  1  0
 21 20  1  0
 21 14  1  0
  8 30  1  0
  8 31  1  0
  8 32  1  0
  7 29  1  6
  6 27  1  0
  6 28  1  0
  5 26  1  1
  1 23  1  0
  1 24  1  0
  1 25  1  0
 20 47  1  6
 18 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 16 39  1  0
 16 40  1  0
 15 36  1  0
 15 37  1  0
 15 38  1  0
 13 34  1  0
 13 35  1  0
  9 33  1  1
 22 48  1  0
M  END


  Mrv1533004241505372D          

 22 24  0  0  0  0            999 V2000
    1.4326   -1.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5189   -1.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8514   -0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377    0.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2702    0.6287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4835    0.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1509    0.7780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5697   -0.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6913    0.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463    1.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393    1.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0325    2.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    0.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7799    0.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8661   -0.6767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987   -1.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3141   -1.9785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725   -0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3588   -0.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0732   -0.4181    0.0000 O   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
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
  9 21  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0241343

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC(OC(C)=O)C2C(C)(C)CC3(C)COC(=O)C1C23O

> <INCHI_IDENTIFIER>
InChI=1S/C17H26O5/c1-9-6-11(22-10(2)18)13-15(3,4)7-16(5)8-21-14(19)12(9)17(13,16)20/h9,11-13,20H,6-8H2,1-5H3

> <INCHI_KEY>
MFOUCDNLAFNKML-UHFFFAOYSA-N

> <FORMULA>
C17H26O5

> <MOLECULAR_WEIGHT>
310.39

> <EXACT_MASS>
310.178023937

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
32.93977443178544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-hydroxy-2,2,4,9-tetramethyl-7-oxo-6-oxatricyclo[6.3.1.0⁴,¹²]dodecan-11-yl acetate

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
1.4604139906666662

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.584841361585251

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4177903884426097

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
78.63969999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-hydroxy-2,2,4,9-tetramethyl-7-oxo-6-oxatricyclo[6.3.1.0⁴,¹²]dodecan-11-yl acetate

> <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       2.674  -3.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.835  -2.168   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.589  -1.263   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.750   0.268   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.504   1.174   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.902   0.547   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.148   1.452   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.063  -0.984   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.157   0.895   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.633   2.359   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.127   2.680   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.794   3.891   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.173   2.359   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.649   0.895   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.793   1.925   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.056   0.268   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.217  -1.263   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.971  -2.168   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.186  -3.693   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.242  -1.542   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.403  -0.010   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.737  -0.780   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    4   10   21                                                  
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15   16   21                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18    2   21                                                  
CONECT   21   20    9   14   22                                             
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

View in JSmol

Synonyms

Value	Source
12-Hydroxy-2,2,4,9-tetramethyl-7-oxo-6-oxatricyclo[6.3.1.0,]dodecan-11-yl acetic acid	Generator
12-Hydroxy-2,2,4,9-tetramethyl-7-oxo-6-oxatricyclo[6.3.1.0⁴,¹²]dodecan-11-yl acetic acid	Generator

Chemical Formula

C₁₇H₂₆O₅

Average Mass

310.3900 Da

Monoisotopic Mass

310.17802 Da

IUPAC Name

12-hydroxy-2,2,4,9-tetramethyl-7-oxo-6-oxatricyclo[6.3.1.0⁴,¹²]dodecan-11-yl acetate

Traditional Name

12-hydroxy-2,2,4,9-tetramethyl-7-oxo-6-oxatricyclo[6.3.1.0⁴,¹²]dodecan-11-yl acetate

CAS Registry Number

Not Available

SMILES

CC1CC(OC(C)=O)C2C(C)(C)CC3(C)COC(=O)C1C23O

InChI Identifier

InChI=1S/C17H26O5/c1-9-6-11(22-10(2)18)13-15(3,4)7-16(5)8-21-14(19)12(9)17(13,16)20/h9,11-13,20H,6-8H2,1-5H3

InChI Key

MFOUCDNLAFNKML-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
Botrytis cinerea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Delta valerolactones

Direct Parent

Delta valerolactones

Alternative Parents

Substituents

Delta valerolactone
Delta_valerolactone
Dicarboxylic acid or derivatives
Oxane
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Oxacycle
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
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	1.91	ALOGPS
logP	1.46	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	13.58	ChemAxon
pKa (Strongest Basic)	-3.4	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	2	ChemAxon
Refractivity	78.64 m³·mol⁻¹	ChemAxon
Polarizability	32.94 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

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 12-hydroxy-2,2,4,9-tetramethyl-7-oxo-6-oxatricyclo[6.3.1.0⁴,¹²]dodecan-11-yl acetate (NP0241343)

MOL for NP0241343 (12-hydroxy-2,2,4,9-tetramethyl-7-oxo-6-oxatricyclo[6.3.1.0⁴,¹²]dodecan-11-yl acetate)

3D MOL for NP0241343 (12-hydroxy-2,2,4,9-tetramethyl-7-oxo-6-oxatricyclo[6.3.1.0⁴,¹²]dodecan-11-yl acetate)

3D SDF for NP0241343 (12-hydroxy-2,2,4,9-tetramethyl-7-oxo-6-oxatricyclo[6.3.1.0⁴,¹²]dodecan-11-yl acetate)

3D-SDF for NP0241343 (12-hydroxy-2,2,4,9-tetramethyl-7-oxo-6-oxatricyclo[6.3.1.0⁴,¹²]dodecan-11-yl acetate)

PDB for NP0241343 (12-hydroxy-2,2,4,9-tetramethyl-7-oxo-6-oxatricyclo[6.3.1.0⁴,¹²]dodecan-11-yl acetate)

3D PDB for NP0241343 (12-hydroxy-2,2,4,9-tetramethyl-7-oxo-6-oxatricyclo[6.3.1.0⁴,¹²]dodecan-11-yl acetate)

SMILES for NP0241343 (12-hydroxy-2,2,4,9-tetramethyl-7-oxo-6-oxatricyclo[6.3.1.0⁴,¹²]dodecan-11-yl acetate)

INCHI for NP0241343 (12-hydroxy-2,2,4,9-tetramethyl-7-oxo-6-oxatricyclo[6.3.1.0⁴,¹²]dodecan-11-yl acetate)

Structure for NP0241343 (12-hydroxy-2,2,4,9-tetramethyl-7-oxo-6-oxatricyclo[6.3.1.0⁴,¹²]dodecan-11-yl acetate)

3D Structure for NP0241343 (12-hydroxy-2,2,4,9-tetramethyl-7-oxo-6-oxatricyclo[6.3.1.0⁴,¹²]dodecan-11-yl acetate)