NP-MRD: Showing NP-Card for [(1r,2r,3r,4s,5r,7r,8s,9r,11s,12z,14r,17s)-2,7,9-tris(acetyloxy)-5,11-dihydroxy-4,8,17-trimethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-12-yl]methyl acetate (NP0301361)

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Record Information

Version

2.0

Created at

2022-09-10 14:15:50 UTC

Updated at

2022-09-10 14:15:50 UTC

NP-MRD ID

NP0301361

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1r,2r,3r,4s,5r,7r,8s,9r,11s,12z,14r,17s)-2,7,9-tris(acetyloxy)-5,11-dihydroxy-4,8,17-trimethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-12-yl]methyl acetate

Description

[(1R,2R,3R,4S,5R,7R,8S,9R,11S,12Z,14R,17S)-2,7,9-tris(acetyloxy)-5,11-dihydroxy-4,8,17-trimethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]Octadec-12-en-12-yl]methyl acetate belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. [(1r,2r,3r,4s,5r,7r,8s,9r,11s,12z,14r,17s)-2,7,9-tris(acetyloxy)-5,11-dihydroxy-4,8,17-trimethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-12-yl]methyl acetate is found in Briareum excavatum. Based on a literature review very few articles have been published on [(1R,2R,3R,4S,5R,7R,8S,9R,11S,12Z,14R,17S)-2,7,9-tris(acetyloxy)-5,11-dihydroxy-4,8,17-trimethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]Octadec-12-en-12-yl]methyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102216152D          

 41 44  0  0  1  0            999 V2000
   -1.0535   -3.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3223   -2.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7727    0.9598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4057    1.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
  6 40  1  0  0  0  0
 40 41  1  1  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309102216152D          

 41 44  0  0  1  0            999 V2000
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    0.1928    1.5939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9755    0.7043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0102    1.5286    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3138    1.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7415    1.9107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7762    2.7349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379    1.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4032    0.6442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0997    0.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8309    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5273    0.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    1.4083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6720    0.2621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3685   -0.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6372   -0.5622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3337   -1.0044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2990   -1.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9955   -2.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5678   -2.2107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060   -0.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096   -0.5020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7222    0.1444    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 15 14  1  1  0  0  0
  8 15  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 27 32  1  0  0  0  0
 21 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
  6 40  1  0  0  0  0
 40 41  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0301361

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1[C@H](O)C[C@@H](OC(C)=O)[C@]2(C)[C@@H]1[C@@H](OC(C)=O)[C@@]13O[C@]1(C)C(=O)O[C@@H]3\C=C(COC(C)=O)/[C@@H](O)C[C@H]2OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H38O13/c1-12-18(33)9-20(37-14(3)30)26(6)21(38-15(4)31)10-19(34)17(11-36-13(2)29)8-22-28(24(23(12)26)39-16(5)32)27(7,41-28)25(35)40-22/h8,12,18-24,33-34H,9-11H2,1-7H3/b17-8-/t12-,18-,19+,20-,21-,22-,23+,24-,26+,27-,28-/m1/s1

> <INCHI_KEY>
UEMFATXDSKBINR-SCMFDFQASA-N

> <FORMULA>
C28H38O13

> <MOLECULAR_WEIGHT>
582.599

> <EXACT_MASS>
582.231241284

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
58.68012151893875

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,2R,3R,4S,5R,7R,8S,9R,11S,12Z,14R,17S)-2,7,9-tris(acetyloxy)-5,11-dihydroxy-4,8,17-trimethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0^{1,17}.0^{3,8}]octadec-12-en-12-yl]methyl acetate

> <JCHEM_LOGP>
-0.8695310943333345

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.002662675122515

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.309513979934934

> <JCHEM_PKA_STRONGEST_BASIC>
-2.860701985359685

> <JCHEM_POLAR_SURFACE_AREA>
184.48999999999998

> <JCHEM_REFRACTIVITY>
135.24610000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2R,3R,4S,5R,7R,8S,9R,11S,12Z,14R,17S)-2,7,9-tris(acetyloxy)-5,11-dihydroxy-4,8,17-trimethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0^{1,17}.0^{3,8}]octadec-12-en-12-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.967  -6.154   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.602  -5.441   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.698  -6.266   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.537  -3.902   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.828  -3.189   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.893  -1.650   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.407  -0.825   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.342   0.714   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.442   1.792   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.757   3.171   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.470   4.536   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.964   3.036   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.149   4.437   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.209   2.408   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.023   1.427   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.323   0.602   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.860   2.045   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.878   3.232   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.416   4.675   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.360   2.975   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.688   1.315   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.752   2.853   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.452   3.679   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.117   3.567   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.182   5.105   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.417   2.741   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.353   1.202   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.653   0.377   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.018   1.090   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.318   0.265   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.082   2.629   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.988   0.489   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.288  -0.336   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.923  -1.049   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.223  -1.875   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.158  -3.413   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.458  -4.239   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.793  -4.127   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.558  -1.763   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.258  -0.937   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.215   0.270   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                                                       
CONECT    6    5    7   40                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14    8   12   16                                             
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   22   32                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   27   21   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   34   40                                                       
CONECT   40   39    6   41                                                  
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

View in JSmol

Synonyms

Value	Source
[(1R,2R,3R,4S,5R,7R,8S,9R,11S,12Z,14R,17S)-2,7,9-Tris(acetyloxy)-5,11-dihydroxy-4,8,17-trimethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0,.0,]octadec-12-en-12-yl]methyl acetic acid	Generator

Chemical Formula

C₂₈H₃₈O₁₃

Average Mass

582.5990 Da

Monoisotopic Mass

582.23124 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]1[C@H](O)C[C@@H](OC(C)=O)[C@]2(C)[C@@H]1[C@@H](OC(C)=O)[C@@]13O[C@]1(C)C(=O)O[C@@H]3\C=C(COC(C)=O)/[C@@H](O)C[C@H]2OC(C)=O

InChI Identifier

InChI=1S/C28H38O13/c1-12-18(33)9-20(37-14(3)30)26(6)21(38-15(4)31)10-19(34)17(11-36-13(2)29)8-22-28(24(23(12)26)39-16(5)32)27(7,41-28)25(35)40-22/h8,12,18-24,33-34H,9-11H2,1-7H3/b17-8-/t12-,18-,19+,20-,21-,22-,23+,24-,26+,27-,28-/m1/s1

InChI Key

UEMFATXDSKBINR-SCMFDFQASA-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
Pentacarboxylic acid or derivatives
Para-dioxane
Gamma butyrolactone
Tetrahydrofuran
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Lactone
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Organooxygen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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

163191354

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(1r,2r,3r,4s,5r,7r,8s,9r,11s,12z,14r,17s)-2,7,9-tris(acetyloxy)-5,11-dihydroxy-4,8,17-trimethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-12-yl]methyl acetate (NP0301361)

MOL for NP0301361 ([(1r,2r,3r,4s,5r,7r,8s,9r,11s,12z,14r,17s)-2,7,9-tris(acetyloxy)-5,11-dihydroxy-4,8,17-trimethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-12-yl]methyl acetate)

3D MOL for NP0301361 ([(1r,2r,3r,4s,5r,7r,8s,9r,11s,12z,14r,17s)-2,7,9-tris(acetyloxy)-5,11-dihydroxy-4,8,17-trimethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-12-yl]methyl acetate)

3D SDF for NP0301361 ([(1r,2r,3r,4s,5r,7r,8s,9r,11s,12z,14r,17s)-2,7,9-tris(acetyloxy)-5,11-dihydroxy-4,8,17-trimethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-12-yl]methyl acetate)

3D-SDF for NP0301361 ([(1r,2r,3r,4s,5r,7r,8s,9r,11s,12z,14r,17s)-2,7,9-tris(acetyloxy)-5,11-dihydroxy-4,8,17-trimethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-12-yl]methyl acetate)

PDB for NP0301361 ([(1r,2r,3r,4s,5r,7r,8s,9r,11s,12z,14r,17s)-2,7,9-tris(acetyloxy)-5,11-dihydroxy-4,8,17-trimethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-12-yl]methyl acetate)

3D PDB for NP0301361 ([(1r,2r,3r,4s,5r,7r,8s,9r,11s,12z,14r,17s)-2,7,9-tris(acetyloxy)-5,11-dihydroxy-4,8,17-trimethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-12-yl]methyl acetate)

SMILES for NP0301361 ([(1r,2r,3r,4s,5r,7r,8s,9r,11s,12z,14r,17s)-2,7,9-tris(acetyloxy)-5,11-dihydroxy-4,8,17-trimethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-12-yl]methyl acetate)

INCHI for NP0301361 ([(1r,2r,3r,4s,5r,7r,8s,9r,11s,12z,14r,17s)-2,7,9-tris(acetyloxy)-5,11-dihydroxy-4,8,17-trimethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-12-yl]methyl acetate)

Structure for NP0301361 ([(1r,2r,3r,4s,5r,7r,8s,9r,11s,12z,14r,17s)-2,7,9-tris(acetyloxy)-5,11-dihydroxy-4,8,17-trimethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-12-yl]methyl acetate)

3D Structure for NP0301361 ([(1r,2r,3r,4s,5r,7r,8s,9r,11s,12z,14r,17s)-2,7,9-tris(acetyloxy)-5,11-dihydroxy-4,8,17-trimethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-12-yl]methyl acetate)