NP-MRD: Showing NP-Card for (1r,3r,4r,5r,7s,8s,9r,10e,12s,13s,14s)-4,9,13-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-8-yl (2r)-2-methylbutanoate (NP0143562)

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Record Information

Version

2.0

Created at

2022-09-01 22:21:35 UTC

Updated at

2022-09-01 22:21:35 UTC

NP-MRD ID

NP0143562

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3r,4r,5r,7s,8s,9r,10e,12s,13s,14s)-4,9,13-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-8-yl (2r)-2-methylbutanoate

Description

(1r,3r,4r,5r,7s,8s,9r,10e,12s,13s,14s)-4,9,13-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-8-yl (2r)-2-methylbutanoate is found in Euphorbia cornigera.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022200212D          

 41 44  0  0  1  0            999 V2000
    6.7159    2.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636    1.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3000    2.0079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.6478    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7591    0.6853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8842    1.8151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2319    1.3099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0960    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8500    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3837   -0.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  6  0  0  0
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 10 39  1  6  0  0  0
  9 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309022200212D          

 41 44  0  0  1  0            999 V2000
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    1.8500   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3509   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9590    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    1.0799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0960    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2631    1.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9660    2.8207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8970    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1520    2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6670    2.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9770    2.0945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4619    2.7620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1263    3.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059    3.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6113    4.1831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3837   -0.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3837    0.8857    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  6  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 24 29  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
  8 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 29 38  1  6  0  0  0
 20 38  1  6  0  0  0
 10 39  1  6  0  0  0
  9 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0143562

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)C(=O)O[C@H]1[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H](C)C(=O)[C@@]34C[C@H](C)[C@H](OC(C)=O)[C@@]3(O4)\C=C(C)\[C@H]1OC(C)=O)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C31H44O10/c1-11-14(2)28(36)40-25-22-21(29(22,9)10)24(38-19(7)33)17(5)26(35)30-13-16(4)27(39-20(8)34)31(30,41-30)12-15(3)23(25)37-18(6)32/h12,14,16-17,21-25,27H,11,13H2,1-10H3/b15-12+/t14-,16+,17-,21+,22?,23-,24+,25+,27+,30+,31+/m1/s1

> <INCHI_KEY>
VPYSWNFKIPZMOD-BGYGYNQUSA-N

> <FORMULA>
C31H44O10

> <MOLECULAR_WEIGHT>
576.683

> <EXACT_MASS>
576.293447617

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
61.35452217516494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-4,9,13-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0^{1,12}.0^{5,7}]hexadec-10-en-8-yl (2R)-2-methylbutanoate

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
3.9720509756666655

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.756210568483155

> <JCHEM_PKA_STRONGEST_BASIC>
-4.3523597038189665

> <JCHEM_POLAR_SURFACE_AREA>
134.8

> <JCHEM_REFRACTIVITY>
144.6091

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-4,9,13-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0^{1,12}.0^{5,7}]hexadec-10-en-8-yl (2R)-2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      12.536   4.108   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.319   3.165   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.893   3.748   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.686   5.274   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.676   2.805   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.884   1.279   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       7.250   3.388   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.033   2.445   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.121  -2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       7.454  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.788  -2.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.454  -4.620   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.453  -0.770   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.453  -2.310   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.120  -0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.655  -0.476   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.250   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.790   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.655   2.016   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.179   3.481   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.327   3.801   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.358   2.656   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.803   5.265   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.120   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.541   2.445   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.017   3.910   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.112   5.156   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.557   3.910   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.462   5.156   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.836   6.563   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.304   6.724   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.741   7.808   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       3.453   0.770   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.788   0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.050  -0.113   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.050   1.653   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    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   33                                                  
CONECT    9    8   10   39                                                  
CONECT   10    9   11   39                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   11   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   29   38                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24   20   30   38                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31    8   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   29   20                                                       
CONECT   39   10    9   40   41                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₄O₁₀

Average Mass

576.6830 Da

Monoisotopic Mass

576.29345 Da

IUPAC Name

(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-4,9,13-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0^{1,12}.0^{5,7}]hexadec-10-en-8-yl (2R)-2-methylbutanoate

Traditional Name

(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-4,9,13-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0^{1,12}.0^{5,7}]hexadec-10-en-8-yl (2R)-2-methylbutanoate

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)C(=O)O[C@H]1[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H](C)C(=O)[C@@]34C[C@H](C)[C@H](OC(C)=O)[C@@]3(O4)\C=C(C)\[C@H]1OC(C)=O)C2(C)C

InChI Identifier

InChI=1S/C31H44O10/c1-11-14(2)28(36)40-25-22-21(29(22,9)10)24(38-19(7)33)17(5)26(35)30-13-16(4)27(39-20(8)34)31(30,41-30)12-15(3)23(25)37-18(6)32/h12,14,16-17,21-25,27H,11,13H2,1-10H3/b15-12+/t14-,16+,17-,21+,22?,23-,24+,25+,27+,30+,31+/m1/s1

InChI Key

VPYSWNFKIPZMOD-BGYGYNQUSA-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
Euphorbia cornigera	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	2.27	ALOGPS
logP	3.97	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	16.76	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	134.8 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	144.61 m³·mol⁻¹	ChemAxon
Polarizability	61.35 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3r,4r,5r,7s,8s,9r,10e,12s,13s,14s)-4,9,13-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-8-yl (2r)-2-methylbutanoate (NP0143562)

MOL for NP0143562 ((1r,3r,4r,5r,7s,8s,9r,10e,12s,13s,14s)-4,9,13-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-8-yl (2r)-2-methylbutanoate)

3D MOL for NP0143562 ((1r,3r,4r,5r,7s,8s,9r,10e,12s,13s,14s)-4,9,13-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-8-yl (2r)-2-methylbutanoate)

3D SDF for NP0143562 ((1r,3r,4r,5r,7s,8s,9r,10e,12s,13s,14s)-4,9,13-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-8-yl (2r)-2-methylbutanoate)

3D-SDF for NP0143562 ((1r,3r,4r,5r,7s,8s,9r,10e,12s,13s,14s)-4,9,13-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-8-yl (2r)-2-methylbutanoate)

PDB for NP0143562 ((1r,3r,4r,5r,7s,8s,9r,10e,12s,13s,14s)-4,9,13-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-8-yl (2r)-2-methylbutanoate)

3D PDB for NP0143562 ((1r,3r,4r,5r,7s,8s,9r,10e,12s,13s,14s)-4,9,13-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-8-yl (2r)-2-methylbutanoate)

SMILES for NP0143562 ((1r,3r,4r,5r,7s,8s,9r,10e,12s,13s,14s)-4,9,13-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-8-yl (2r)-2-methylbutanoate)

INCHI for NP0143562 ((1r,3r,4r,5r,7s,8s,9r,10e,12s,13s,14s)-4,9,13-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-8-yl (2r)-2-methylbutanoate)

Structure for NP0143562 ((1r,3r,4r,5r,7s,8s,9r,10e,12s,13s,14s)-4,9,13-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-8-yl (2r)-2-methylbutanoate)

3D Structure for NP0143562 ((1r,3r,4r,5r,7s,8s,9r,10e,12s,13s,14s)-4,9,13-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-8-yl (2r)-2-methylbutanoate)