NP-MRD: Showing NP-Card for (1s,2r,3r,4s,5r,7r,8r,9r,12z,14r,17s)-5,7-bis(acetyloxy)-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-9-yl acetate (NP0164339)

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Record Information

Version

2.0

Created at

2022-09-02 23:12:10 UTC

Updated at

2022-09-02 23:12:10 UTC

NP-MRD ID

NP0164339

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,3r,4s,5r,7r,8r,9r,12z,14r,17s)-5,7-bis(acetyloxy)-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-9-yl acetate

Description

(1S,2R,3R,4S,5R,7R,8R,9R,12Z,14R,17S)-5,7-bis(acetyloxy)-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]Octadec-12-en-9-yl acetate belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. (1s,2r,3r,4s,5r,7r,8r,9r,12z,14r,17s)-5,7-bis(acetyloxy)-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-9-yl acetate is found in Briareum excavatum. Based on a literature review very few articles have been published on (1S,2R,3R,4S,5R,7R,8R,9R,12Z,14R,17S)-5,7-bis(acetyloxy)-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]Octadec-12-en-9-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032201122D          

 37 40  0  0  1  0            999 V2000
    4.3634    3.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685    3.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7061    4.3749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9360    3.1712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8984    2.3471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5933    1.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5557    1.0783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2506    0.6337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9832    1.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0208    1.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6781    0.5685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8232    0.6988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5181    0.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7856   -0.1253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4805   -0.5700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4429   -1.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1378   -1.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3581   -0.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0693    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7744    2.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3384    1.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008    1.2086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3957    0.7639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8497    0.0751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1283    1.1434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1659    1.9676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3435    2.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610    2.6864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
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 16 18  2  0  0  0  0
 14 19  1  0  0  0  0
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 20 21  1  0  0  0  0
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 23 24  1  0  0  0  0
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 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 31 30  1  1  0  0  0
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 34 12  1  6  0  0  0
 34 35  1  0  0  0  0
  5 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  6  0  0  0
M  END

     RDKit          3D

 73 76  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309032201122D          

 37 40  0  0  1  0            999 V2000
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    1.8497    0.0751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1283    1.1434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1659    1.9676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3435    2.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610    2.6864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 14 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
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 31 30  1  1  0  0  0
 24 31  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 12  1  6  0  0  0
 34 35  1  0  0  0  0
  5 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0164339

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@@H]1C[C@@H](OC(C)=O)[C@]2(C)[C@H]([C@@H](O)[C@@]34O[C@]3(C)C(=O)O[C@@H]4\C=C(C)/CC[C@H]2OC(C)=O)[C@]1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C26H36O11/c1-12-8-9-16(33-13(2)27)23(5)17(34-14(3)28)11-18(35-15(4)29)24(6,32)20(23)21(30)26-19(10-12)36-22(31)25(26,7)37-26/h10,16-21,30,32H,8-9,11H2,1-7H3/b12-10-/t16-,17-,18-,19-,20+,21-,23-,24-,25-,26-/m1/s1

> <INCHI_KEY>
ZHJLXFKEWHRRNV-WGONLQDVSA-N

> <FORMULA>
C26H36O11

> <MOLECULAR_WEIGHT>
524.563

> <EXACT_MASS>
524.225761979

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
53.40279586619599

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,4S,5R,7R,8R,9R,12Z,14R,17S)-5,7-bis(acetyloxy)-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0^{1,17}.0^{3,8}]octadec-12-en-9-yl acetate

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
0.15597668699999997

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.990360942932263

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.259758822699055

> <JCHEM_PKA_STRONGEST_BASIC>
-3.370354057018817

> <JCHEM_POLAR_SURFACE_AREA>
158.19

> <JCHEM_REFRACTIVITY>
124.27730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,4S,5R,7R,8R,9R,12Z,14R,17S)-5,7-bis(acetyloxy)-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0^{1,17}.0^{3,8}]octadec-12-en-9-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       8.145   5.798   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.848   6.628   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.918   8.166   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       5.481   5.920   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.410   4.381   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.708   3.551   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.637   2.013   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.935   1.183   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.302   1.891   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.372   3.430   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      10.599   1.061   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.270   1.304   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.567   0.474   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.200  -0.234   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.497  -1.064   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.427  -2.602   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.724  -3.432   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.059  -3.311   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.832  -0.942   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.535  -0.112   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.168  -0.821   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.098  -2.359   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.129   0.009   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.059   1.548   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.156   2.629   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.466   4.006   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.174   5.373   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.057   3.775   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.445   5.266   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.498   3.233   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.308   2.256   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.605   1.426   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.453   0.140   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.973   2.134   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.043   3.673   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.508   3.797   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.287   5.015   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   35                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13   14   34                                             
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   14   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   24   28   32                                             
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   12   35                                                  
CONECT   35   34    5   36   37                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

View in JSmol

Synonyms

Value	Source
(1S,2R,3R,4S,5R,7R,8R,9R,12Z,14R,17S)-5,7-Bis(acetyloxy)-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0,.0,]octadec-12-en-9-yl acetic acid	Generator

Chemical Formula

C₂₆H₃₆O₁₁

Average Mass

524.5630 Da

Monoisotopic Mass

524.22576 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H]1C[C@@H](OC(C)=O)[C@]2(C)[C@H]([C@@H](O)[C@@]34O[C@]3(C)C(=O)O[C@@H]4\C=C(C)/CC[C@H]2OC(C)=O)[C@]1(C)O

InChI Identifier

InChI=1S/C26H36O11/c1-12-8-9-16(33-13(2)27)23(5)17(34-14(3)28)11-18(35-15(4)29)24(6,32)20(23)21(30)26-19(10-12)36-22(31)25(26,7)37-26/h10,16-21,30,32H,8-9,11H2,1-7H3/b12-10-/t16-,17-,18-,19-,20+,21-,23-,24-,25-,26-/m1/s1

InChI Key

ZHJLXFKEWHRRNV-WGONLQDVSA-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
Briareum excavatum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Diterpenoid
Briarane diterpenoid
Tetracarboxylic acid or derivatives
Para-dioxane
Cyclitol or derivatives
Gamma butyrolactone
Cyclic alcohol
Tertiary alcohol
Tetrahydrofuran
Lactone
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Ether
Oxirane
Oxacycle
Dialkyl ether
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Alcohol
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

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

162905599

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,3r,4s,5r,7r,8r,9r,12z,14r,17s)-5,7-bis(acetyloxy)-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-9-yl acetate (NP0164339)

MOL for NP0164339 ((1s,2r,3r,4s,5r,7r,8r,9r,12z,14r,17s)-5,7-bis(acetyloxy)-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-9-yl acetate)

3D MOL for NP0164339 ((1s,2r,3r,4s,5r,7r,8r,9r,12z,14r,17s)-5,7-bis(acetyloxy)-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-9-yl acetate)

3D SDF for NP0164339 ((1s,2r,3r,4s,5r,7r,8r,9r,12z,14r,17s)-5,7-bis(acetyloxy)-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-9-yl acetate)

3D-SDF for NP0164339 ((1s,2r,3r,4s,5r,7r,8r,9r,12z,14r,17s)-5,7-bis(acetyloxy)-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-9-yl acetate)

PDB for NP0164339 ((1s,2r,3r,4s,5r,7r,8r,9r,12z,14r,17s)-5,7-bis(acetyloxy)-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-9-yl acetate)

3D PDB for NP0164339 ((1s,2r,3r,4s,5r,7r,8r,9r,12z,14r,17s)-5,7-bis(acetyloxy)-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-9-yl acetate)

SMILES for NP0164339 ((1s,2r,3r,4s,5r,7r,8r,9r,12z,14r,17s)-5,7-bis(acetyloxy)-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-9-yl acetate)

INCHI for NP0164339 ((1s,2r,3r,4s,5r,7r,8r,9r,12z,14r,17s)-5,7-bis(acetyloxy)-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-9-yl acetate)

Structure for NP0164339 ((1s,2r,3r,4s,5r,7r,8r,9r,12z,14r,17s)-5,7-bis(acetyloxy)-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-9-yl acetate)

3D Structure for NP0164339 ((1s,2r,3r,4s,5r,7r,8r,9r,12z,14r,17s)-5,7-bis(acetyloxy)-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-9-yl acetate)