NP-MRD: Showing NP-Card for (2r,2as,4as,7r,7as,7br)-7-(acetyloxy)-3-[(acetyloxy)methyl]-2a-hydroxy-6,6,7b-trimethyl-1h,2h,4ah,5h,7h,7ah-cyclobuta[e]inden-2-yl 2-(acetyloxy)-4-methoxy-6-methylbenzoate (NP0190694)

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Record Information

Version

2.0

Created at

2022-09-04 07:24:57 UTC

Updated at

2022-09-04 07:24:57 UTC

NP-MRD ID

NP0190694

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,2as,4as,7r,7as,7br)-7-(acetyloxy)-3-[(acetyloxy)methyl]-2a-hydroxy-6,6,7b-trimethyl-1h,2h,4ah,5h,7h,7ah-cyclobuta[e]inden-2-yl 2-(acetyloxy)-4-methoxy-6-methylbenzoate

Description

(2R,2aS,4aS,7R,7aS,7bR)-7-(acetyloxy)-3-[(acetyloxy)methyl]-2a-hydroxy-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2-(acetyloxy)-4-methoxy-6-methylbenzoate belongs to the class of organic compounds known as melleolides and analogues. Melleolides and analogues are compounds with a structure characterized by the presence of a 2-hydroxy-4-methoxy-6-methylbenzoic acid derivative linked to a 3,6,6,7b-tetramethyl-cyclobuta[e]indene moiety. Based on a literature review very few articles have been published on (2R,2aS,4aS,7R,7aS,7bR)-7-(acetyloxy)-3-[(acetyloxy)methyl]-2a-hydroxy-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2-(acetyloxy)-4-methoxy-6-methylbenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042209242D          

 40 43  0  0  1  0            999 V2000
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  3 40  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309042209242D          

 40 43  0  0  1  0            999 V2000
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    1.4079   -1.1322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8032   -1.6935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8695   -1.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9862   -0.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7863   -0.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702    0.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2455    0.1279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1041    0.9407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7373    1.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5119    1.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5959    2.2824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0218    0.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7788    0.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3401    1.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0971    2.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1444    1.3577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8261   -0.0354    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 15 13  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  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
 21 23  2  0  0  0  0
 18 24  1  0  0  0  0
 11 24  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  1  0  0  0
 16 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 15 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
  7 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 35 40  2  0  0  0  0
  3 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0190694

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C)=C(C(=O)O[C@@H]2C[C@]3(C)[C@@H]4[C@@H](CC(C)(C)[C@@H]4OC(C)=O)C=C(COC(C)=O)[C@]23O)C(OC(C)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H38O10/c1-15-9-21(36-8)11-22(38-17(3)32)24(15)27(34)40-23-13-29(7)25-19(12-28(5,6)26(25)39-18(4)33)10-20(30(23,29)35)14-37-16(2)31/h9-11,19,23,25-26,35H,12-14H2,1-8H3/t19-,23-,25-,26-,29-,30+/m1/s1

> <INCHI_KEY>
NLEFIJBOHHFLBG-URULCVFDSA-N

> <FORMULA>
C30H38O10

> <MOLECULAR_WEIGHT>
558.624

> <EXACT_MASS>
558.246497424

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
58.32295461543644

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,2aS,4aS,7R,7aS,7bR)-7-(acetyloxy)-3-[(acetyloxy)methyl]-2a-hydroxy-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2-(acetyloxy)-4-methoxy-6-methylbenzoate

> <JCHEM_LOGP>
2.929795548000002

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.932256650122625

> <JCHEM_PKA_STRONGEST_BASIC>
-3.703230941236364

> <JCHEM_POLAR_SURFACE_AREA>
134.66000000000003

> <JCHEM_REFRACTIVITY>
142.40499999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,2aS,4aS,7R,7aS,7bR)-7-(acetyloxy)-3-[(acetyloxy)methyl]-2a-hydroxy-6,6,7b-trimethyl-1H,2H,4aH,5H,7H,7aH-cyclobuta[e]inden-2-yl 2-(acetyloxy)-4-methoxy-6-methylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -8.278  -0.752   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -7.230  -1.881   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.729  -1.538   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.681  -2.666   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.180  -2.323   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.132  -3.452   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.726  -0.852   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.225  -0.509   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.771   0.963   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.177  -1.637   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.324  -1.294   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.143   0.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.447  -0.809   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.901   0.662   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.986  -0.867   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.706  -2.228   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.887  -3.532   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.348  -3.475   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.529  -4.779   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.990  -4.722   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.171  -6.026   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.891  -7.387   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.368  -5.969   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.628  -2.113   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.499  -3.161   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.223  -1.964   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.441  -0.439   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.934  -0.815   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.971   1.006   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.058   0.239   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.794   1.756   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.976   2.743   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.422   2.213   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.712   4.260   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.774   0.277   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.321   1.749   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -4.368   2.877   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.915   4.349   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -5.870   2.534   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -5.275  -0.066   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   40                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   35                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   24                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15   24                                             
CONECT   14   13                                                            
CONECT   15   13   16   30                                                  
CONECT   16   15   17   26                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   18   11   13   25                                             
CONECT   25   24                                                            
CONECT   26   16   27                                                       
CONECT   27   26   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   15   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35    7   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   35    3                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

View in JSmol

Synonyms

Value	Source
(2R,2AS,4as,7R,7as,7BR)-7-(acetyloxy)-3-[(acetyloxy)methyl]-2a-hydroxy-6,6,7b-trimethyl-1H,2H,2ah,4ah,5H,6H,7H,7ah,7BH-cyclobuta[e]inden-2-yl 2-(acetyloxy)-4-methoxy-6-methylbenzoic acid	Generator

Chemical Formula

C₃₀H₃₈O₁₀

Average Mass

558.6240 Da

Monoisotopic Mass

558.24650 Da

IUPAC Name

(2R,2aS,4aS,7R,7aS,7bR)-7-(acetyloxy)-3-[(acetyloxy)methyl]-2a-hydroxy-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2-(acetyloxy)-4-methoxy-6-methylbenzoate

Traditional Name

(2R,2aS,4aS,7R,7aS,7bR)-7-(acetyloxy)-3-[(acetyloxy)methyl]-2a-hydroxy-6,6,7b-trimethyl-1H,2H,4aH,5H,7H,7aH-cyclobuta[e]inden-2-yl 2-(acetyloxy)-4-methoxy-6-methylbenzoate

CAS Registry Number

Not Available

SMILES

COC1=CC(C)=C(C(=O)O[C@@H]2C[C@]3(C)[C@@H]4[C@@H](CC(C)(C)[C@@H]4OC(C)=O)C=C(COC(C)=O)[C@]23O)C(OC(C)=O)=C1

InChI Identifier

InChI=1S/C30H38O10/c1-15-9-21(36-8)11-22(38-17(3)32)24(15)27(34)40-23-13-29(7)25-19(12-28(5,6)26(25)39-18(4)33)10-20(30(23,29)35)14-37-16(2)31/h9-11,19,23,25-26,35H,12-14H2,1-8H3/t19-,23-,25-,26-,29-,30+/m1/s1

InChI Key

NLEFIJBOHHFLBG-URULCVFDSA-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 melleolides and analogues. Melleolides and analogues are compounds with a structure characterized by the presence of a 2-hydroxy-4-methoxy-6-methylbenzoic acid derivative linked to a 3,6,6,7b-tetramethyl-cyclobuta[e]indene moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Melleolides and analogues

Alternative Parents

Substituents

Melleolide-skeleton
Tetracarboxylic acid or derivatives
Acylsalicylic acid or derivatives
P-methoxybenzoic acid or derivatives
Benzoate ester
Phenol ester
Benzoic acid or derivatives
Phenoxy compound
Anisole
Methoxybenzene
Benzoyl
Phenol ether
Alkyl aryl ether
Toluene
Monocyclic benzene moiety
Benzenoid
Tertiary alcohol
Cyclobutanol
Carboxylic acid ester
Carboxylic acid derivative
Ether
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organic oxide
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	2.93	ChemAxon
pKa (Strongest Acidic)	12.93	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	134.66 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	142.4 m³·mol⁻¹	ChemAxon
Polarizability	58.32 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

162898096

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,2as,4as,7r,7as,7br)-7-(acetyloxy)-3-[(acetyloxy)methyl]-2a-hydroxy-6,6,7b-trimethyl-1h,2h,4ah,5h,7h,7ah-cyclobuta[e]inden-2-yl 2-(acetyloxy)-4-methoxy-6-methylbenzoate (NP0190694)

MOL for NP0190694 ((2r,2as,4as,7r,7as,7br)-7-(acetyloxy)-3-[(acetyloxy)methyl]-2a-hydroxy-6,6,7b-trimethyl-1h,2h,4ah,5h,7h,7ah-cyclobuta[e]inden-2-yl 2-(acetyloxy)-4-methoxy-6-methylbenzoate)

3D MOL for NP0190694 ((2r,2as,4as,7r,7as,7br)-7-(acetyloxy)-3-[(acetyloxy)methyl]-2a-hydroxy-6,6,7b-trimethyl-1h,2h,4ah,5h,7h,7ah-cyclobuta[e]inden-2-yl 2-(acetyloxy)-4-methoxy-6-methylbenzoate)

3D SDF for NP0190694 ((2r,2as,4as,7r,7as,7br)-7-(acetyloxy)-3-[(acetyloxy)methyl]-2a-hydroxy-6,6,7b-trimethyl-1h,2h,4ah,5h,7h,7ah-cyclobuta[e]inden-2-yl 2-(acetyloxy)-4-methoxy-6-methylbenzoate)

3D-SDF for NP0190694 ((2r,2as,4as,7r,7as,7br)-7-(acetyloxy)-3-[(acetyloxy)methyl]-2a-hydroxy-6,6,7b-trimethyl-1h,2h,4ah,5h,7h,7ah-cyclobuta[e]inden-2-yl 2-(acetyloxy)-4-methoxy-6-methylbenzoate)

PDB for NP0190694 ((2r,2as,4as,7r,7as,7br)-7-(acetyloxy)-3-[(acetyloxy)methyl]-2a-hydroxy-6,6,7b-trimethyl-1h,2h,4ah,5h,7h,7ah-cyclobuta[e]inden-2-yl 2-(acetyloxy)-4-methoxy-6-methylbenzoate)

3D PDB for NP0190694 ((2r,2as,4as,7r,7as,7br)-7-(acetyloxy)-3-[(acetyloxy)methyl]-2a-hydroxy-6,6,7b-trimethyl-1h,2h,4ah,5h,7h,7ah-cyclobuta[e]inden-2-yl 2-(acetyloxy)-4-methoxy-6-methylbenzoate)

SMILES for NP0190694 ((2r,2as,4as,7r,7as,7br)-7-(acetyloxy)-3-[(acetyloxy)methyl]-2a-hydroxy-6,6,7b-trimethyl-1h,2h,4ah,5h,7h,7ah-cyclobuta[e]inden-2-yl 2-(acetyloxy)-4-methoxy-6-methylbenzoate)

INCHI for NP0190694 ((2r,2as,4as,7r,7as,7br)-7-(acetyloxy)-3-[(acetyloxy)methyl]-2a-hydroxy-6,6,7b-trimethyl-1h,2h,4ah,5h,7h,7ah-cyclobuta[e]inden-2-yl 2-(acetyloxy)-4-methoxy-6-methylbenzoate)

Structure for NP0190694 ((2r,2as,4as,7r,7as,7br)-7-(acetyloxy)-3-[(acetyloxy)methyl]-2a-hydroxy-6,6,7b-trimethyl-1h,2h,4ah,5h,7h,7ah-cyclobuta[e]inden-2-yl 2-(acetyloxy)-4-methoxy-6-methylbenzoate)

3D Structure for NP0190694 ((2r,2as,4as,7r,7as,7br)-7-(acetyloxy)-3-[(acetyloxy)methyl]-2a-hydroxy-6,6,7b-trimethyl-1h,2h,4ah,5h,7h,7ah-cyclobuta[e]inden-2-yl 2-(acetyloxy)-4-methoxy-6-methylbenzoate)