NP-MRD: Showing NP-Card for methyl 2-[10-(acetyloxy)-12-(furan-3-yl)-2,4,4,11-tetramethyl-16-methylidene-5-oxo-8-oxatetracyclo[7.7.0.0²,⁷.0¹¹,¹⁵]hexadec-14-en-3-yl]acetate (NP0317424)

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Record Information

Version

2.0

Created at

2022-09-11 17:18:38 UTC

Updated at

2022-09-11 17:18:38 UTC

NP-MRD ID

NP0317424

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-[10-(acetyloxy)-12-(furan-3-yl)-2,4,4,11-tetramethyl-16-methylidene-5-oxo-8-oxatetracyclo[7.7.0.0²,⁷.0¹¹,¹⁵]hexadec-14-en-3-yl]acetate

Description

Methyl 2-[10-(acetyloxy)-12-(furan-3-yl)-2,4,4,11-tetramethyl-16-methylidene-5-oxo-8-oxatetracyclo[7.7.0.0²,⁷.0¹¹,¹⁵]Hexadec-14-en-3-yl]acetate belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. methyl 2-[10-(acetyloxy)-12-(furan-3-yl)-2,4,4,11-tetramethyl-16-methylidene-5-oxo-8-oxatetracyclo[7.7.0.0²,⁷.0¹¹,¹⁵]hexadec-14-en-3-yl]acetate is found in Turraea heterophylla. Methyl 2-[10-(acetyloxy)-12-(furan-3-yl)-2,4,4,11-tetramethyl-16-methylidene-5-oxo-8-oxatetracyclo[7.7.0.0²,⁷.0¹¹,¹⁵]Hexadec-14-en-3-yl]acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171523152D          

 36 40  0  0  0  0            999 V2000
    2.5752   -4.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0580   -4.1463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7200   -3.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8993   -3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2028   -2.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8649   -1.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0442   -1.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1043   -2.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2443   -2.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7062   -1.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8855   -1.0522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890   -0.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098   -0.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6211    0.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3369   -0.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1207   -0.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2897    0.6582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6748    1.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8910    0.9508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    2.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7355   -0.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880    0.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5557   -0.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2823   -1.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6138   -2.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7625   -2.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9660    0.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6280    0.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2394    1.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9551    1.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7862    0.1940    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 15 29  1  0  0  0  0
 29 30  1  0  0  0  0
  6 30  1  0  0  0  0
 13 30  1  0  0  0  0
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 23 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 32 36  1  0  0  0  0
M  END

     RDKit          3D

 72 76  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004171523152D          

 36 40  0  0  0  0            999 V2000
    2.5752   -4.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0580   -4.1463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 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
 13 14  1  0  0  0  0
 14 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  2  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 15 29  1  0  0  0  0
 29 30  1  0  0  0  0
  6 30  1  0  0  0  0
 13 30  1  0  0  0  0
 30 31  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 32 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0317424

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CC1C2(C)C(CC(=O)C1(C)C)OC1C2C(=C)C2=CCC(C3=COC=C3)C2(C)C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H36O7/c1-15-18-8-9-19(17-10-11-34-14-17)28(18,5)26(35-16(2)30)25-24(15)29(6)20(12-23(32)33-7)27(3,4)21(31)13-22(29)36-25/h8,10-11,14,19-20,22,24-26H,1,9,12-13H2,2-7H3

> <INCHI_KEY>
BBKKOWXDHHJENW-UHFFFAOYSA-N

> <FORMULA>
C29H36O7

> <MOLECULAR_WEIGHT>
496.6

> <EXACT_MASS>
496.246103499

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
52.51172929652908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[10-(acetyloxy)-12-(furan-3-yl)-2,4,4,11-tetramethyl-16-methylidene-5-oxo-8-oxatetracyclo[7.7.0.0²,⁷.0¹¹,¹⁵]hexadec-14-en-3-yl]acetate

> <ALOGPS_LOGP>
4.74

> <JCHEM_LOGP>
3.583023867333331

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.046267007890634

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8572200521109408

> <JCHEM_POLAR_SURFACE_AREA>
92.04

> <JCHEM_REFRACTIVITY>
131.5882

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-[10-(acetyloxy)-12-(furan-3-yl)-2,4,4,11-tetramethyl-16-methylidene-5-oxo-8-oxatetracyclo[7.7.0.0²,⁷.0¹¹,¹⁵]hexadec-14-en-3-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       4.807  -8.988   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.708  -7.740   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.077  -6.335   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.545  -6.179   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.979  -5.086   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.348  -3.681   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.816  -3.525   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.928  -5.061   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.323  -3.902   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.185  -2.120   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.653  -1.964   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.086  -0.871   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.618  -1.028   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.759   0.006   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.096  -0.759   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.559  -0.279   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.874   1.229   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.726   2.255   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.263   1.775   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.042   3.763   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.706  -1.306   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.178   0.161   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.237  -1.140   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.868  -2.545   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.727  -3.579   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.391  -2.813   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.928  -3.293   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.612  -4.801   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.780  -2.267   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.249  -2.432   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.023  -3.764   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.003   0.196   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.372   1.601   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      13.513   2.635   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      14.850   1.870   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.534   0.362   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   30                                                  
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   30                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   29                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   22   23   26                                             
CONECT   22   21                                                            
CONECT   23   21   24   32                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21   27                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   15   30                                                  
CONECT   30   29    6   13   31                                             
CONECT   31   30                                                            
CONECT   32   23   33   36                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   32                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

View in JSmol

Synonyms

Value	Source
Methyl 2-[10-(acetyloxy)-12-(furan-3-yl)-2,4,4,11-tetramethyl-16-methylidene-5-oxo-8-oxatetracyclo[7.7.0.0,.0,]hexadec-14-en-3-yl]acetic acid	Generator
Methyl 2-[10-(acetyloxy)-12-(furan-3-yl)-2,4,4,11-tetramethyl-16-methylidene-5-oxo-8-oxatetracyclo[7.7.0.0²,⁷.0¹¹,¹⁵]hexadec-14-en-3-yl]acetic acid	Generator

Chemical Formula

C₂₉H₃₆O₇

Average Mass

496.6000 Da

Monoisotopic Mass

496.24610 Da

IUPAC Name

methyl 2-[10-(acetyloxy)-12-(furan-3-yl)-2,4,4,11-tetramethyl-16-methylidene-5-oxo-8-oxatetracyclo[7.7.0.0²,⁷.0¹¹,¹⁵]hexadec-14-en-3-yl]acetate

Traditional Name

methyl 2-[10-(acetyloxy)-12-(furan-3-yl)-2,4,4,11-tetramethyl-16-methylidene-5-oxo-8-oxatetracyclo[7.7.0.0²,⁷.0¹¹,¹⁵]hexadec-14-en-3-yl]acetate

CAS Registry Number

Not Available

SMILES

COC(=O)CC1C2(C)C(CC(=O)C1(C)C)OC1C2C(=C)C2=CCC(C3=COC=C3)C2(C)C1OC(C)=O

InChI Identifier

InChI=1S/C29H36O7/c1-15-18-8-9-19(17-10-11-34-14-17)28(18,5)26(35-16(2)30)25-24(15)29(6)20(12-23(32)33-7)27(3,4)21(31)13-22(29)36-25/h8,10-11,14,19-20,22,24-26H,1,9,12-13H2,2-7H3

InChI Key

BBKKOWXDHHJENW-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
Turraea heterophylla	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

Dicarboxylic acid or derivatives
Furan
Tetrahydrofuran
Methyl ester
Heteroaromatic compound
Cyclic ketone
Carboxylic acid ester
Ketone
Organoheterocyclic compound
Ether
Oxacycle
Dialkyl ether
Carbonyl group
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	4.74	ALOGPS
logP	3.58	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	18.05	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	92.04 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	131.59 m³·mol⁻¹	ChemAxon
Polarizability	52.51 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

73803941

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 2-[10-(acetyloxy)-12-(furan-3-yl)-2,4,4,11-tetramethyl-16-methylidene-5-oxo-8-oxatetracyclo[7.7.0.0²,⁷.0¹¹,¹⁵]hexadec-14-en-3-yl]acetate (NP0317424)

MOL for NP0317424 (methyl 2-[10-(acetyloxy)-12-(furan-3-yl)-2,4,4,11-tetramethyl-16-methylidene-5-oxo-8-oxatetracyclo[7.7.0.0²,⁷.0¹¹,¹⁵]hexadec-14-en-3-yl]acetate)

3D MOL for NP0317424 (methyl 2-[10-(acetyloxy)-12-(furan-3-yl)-2,4,4,11-tetramethyl-16-methylidene-5-oxo-8-oxatetracyclo[7.7.0.0²,⁷.0¹¹,¹⁵]hexadec-14-en-3-yl]acetate)

3D SDF for NP0317424 (methyl 2-[10-(acetyloxy)-12-(furan-3-yl)-2,4,4,11-tetramethyl-16-methylidene-5-oxo-8-oxatetracyclo[7.7.0.0²,⁷.0¹¹,¹⁵]hexadec-14-en-3-yl]acetate)

3D-SDF for NP0317424 (methyl 2-[10-(acetyloxy)-12-(furan-3-yl)-2,4,4,11-tetramethyl-16-methylidene-5-oxo-8-oxatetracyclo[7.7.0.0²,⁷.0¹¹,¹⁵]hexadec-14-en-3-yl]acetate)

PDB for NP0317424 (methyl 2-[10-(acetyloxy)-12-(furan-3-yl)-2,4,4,11-tetramethyl-16-methylidene-5-oxo-8-oxatetracyclo[7.7.0.0²,⁷.0¹¹,¹⁵]hexadec-14-en-3-yl]acetate)

3D PDB for NP0317424 (methyl 2-[10-(acetyloxy)-12-(furan-3-yl)-2,4,4,11-tetramethyl-16-methylidene-5-oxo-8-oxatetracyclo[7.7.0.0²,⁷.0¹¹,¹⁵]hexadec-14-en-3-yl]acetate)

SMILES for NP0317424 (methyl 2-[10-(acetyloxy)-12-(furan-3-yl)-2,4,4,11-tetramethyl-16-methylidene-5-oxo-8-oxatetracyclo[7.7.0.0²,⁷.0¹¹,¹⁵]hexadec-14-en-3-yl]acetate)

INCHI for NP0317424 (methyl 2-[10-(acetyloxy)-12-(furan-3-yl)-2,4,4,11-tetramethyl-16-methylidene-5-oxo-8-oxatetracyclo[7.7.0.0²,⁷.0¹¹,¹⁵]hexadec-14-en-3-yl]acetate)

Structure for NP0317424 (methyl 2-[10-(acetyloxy)-12-(furan-3-yl)-2,4,4,11-tetramethyl-16-methylidene-5-oxo-8-oxatetracyclo[7.7.0.0²,⁷.0¹¹,¹⁵]hexadec-14-en-3-yl]acetate)

3D Structure for NP0317424 (methyl 2-[10-(acetyloxy)-12-(furan-3-yl)-2,4,4,11-tetramethyl-16-methylidene-5-oxo-8-oxatetracyclo[7.7.0.0²,⁷.0¹¹,¹⁵]hexadec-14-en-3-yl]acetate)