NP-MRD: Showing NP-Card for (2s,4r,6s,10r,13s)-13-(acetyloxy)-4,15-dimethyl-12-[(2s)-2-methyloxiran-2-yl]-8-oxo-3,7,17-trioxatetracyclo[12.2.1.1⁶,⁹.0²,⁴]octadeca-1(16),9(18),14-trien-10-yl acetate (NP0207693)

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Record Information

Version

2.0

Created at

2022-09-05 04:24:27 UTC

Updated at

2022-09-05 04:24:27 UTC

NP-MRD ID

NP0207693

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,4r,6s,10r,13s)-13-(acetyloxy)-4,15-dimethyl-12-[(2s)-2-methyloxiran-2-yl]-8-oxo-3,7,17-trioxatetracyclo[12.2.1.1⁶,⁹.0²,⁴]octadeca-1(16),9(18),14-trien-10-yl acetate

Description

Bipinnatin H belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. (2s,4r,6s,10r,13s)-13-(acetyloxy)-4,15-dimethyl-12-[(2s)-2-methyloxiran-2-yl]-8-oxo-3,7,17-trioxatetracyclo[12.2.1.1⁶,⁹.0²,⁴]octadeca-1(16),9(18),14-trien-10-yl acetate is found in Antillogorgia bipinnata. Based on a literature review very few articles have been published on Bipinnatin H.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052206242D          

 33 37  0  0  1  0            999 V2000
    7.4747    2.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081    2.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1442    3.4494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1055    2.4681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8694    1.6776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4360    1.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2155    0.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5690   -0.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3063    0.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2388    0.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8644    1.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9693   -1.1095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2649   -1.5390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2452   -0.7143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7274   -1.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3586   -0.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7920   -0.2851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0281    0.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4615    1.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7789    0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0019    0.8614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9697   -0.2185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6976    1.8956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1310    2.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    2.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    1.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7618    2.9042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5002    2.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0668    1.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8616    2.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5654    2.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2543    3.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  5  4  1  6  0  0  0
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M  END

     RDKit          3D

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    1.6787    1.8429    0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323    1.5051    1.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6045    1.4858    2.8671 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680    1.2025    1.6634 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2243    2.2037    0.2778 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.5713    4.5411    0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7419    5.7769    1.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9544    4.4431   -0.7825 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2860   -4.8857   -1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9671    0.1941   -1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1639   -0.4399    0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0442    5.8081    1.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7269    5.8370    1.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309052206242D          

 33 37  0  0  1  0            999 V2000
    7.4747    2.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081    2.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1442    3.4494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8694    1.6776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.1310    2.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    2.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    1.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7618    2.9042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5002    2.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0668    1.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029    2.2773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0207693

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@@H]1CC([C@H](OC(C)=O)C2=C(C)C=C(O2)[C@H]2O[C@]2(C)C[C@@H]2OC(=O)C1=C2)[C@@]1(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C24H28O9/c1-11-6-18-21-23(4,33-21)9-14-7-15(22(27)31-14)17(29-12(2)25)8-16(24(5)10-28-24)20(19(11)32-18)30-13(3)26/h6-7,14,16-17,20-21H,8-10H2,1-5H3/t14-,16?,17-,20+,21-,23-,24-/m1/s1

> <INCHI_KEY>
ZKPQWDXTJKFKDU-UJGRFZKXSA-N

> <FORMULA>
C24H28O9

> <MOLECULAR_WEIGHT>
460.479

> <EXACT_MASS>
460.173332482

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
45.4468172376186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4R,6S,10R,13S)-13-(acetyloxy)-4,15-dimethyl-12-[(2S)-2-methyloxiran-2-yl]-8-oxo-3,7,17-trioxatetracyclo[12.2.1.1^{6,9}.0^{2,4}]octadeca-1(16),9(18),14-trien-10-yl acetate

> <JCHEM_LOGP>
1.592903256666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.225287631318853

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8603668443894414

> <JCHEM_POLAR_SURFACE_AREA>
117.1

> <JCHEM_REFRACTIVITY>
112.2825

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R,6S,10R,13S)-13-(acetyloxy)-4,15-dimethyl-12-[(2S)-2-methyloxiran-2-yl]-8-oxo-3,7,17-trioxatetracyclo[12.2.1.1^{6,9}.0^{2,4}]octadeca-1(16),9(18),14-trien-10-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      13.953   3.844   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.895   4.963   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      13.336   6.439   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      11.397   4.607   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.956   3.131   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.014   2.012   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.602   0.378   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      12.262  -1.014   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.638   0.123   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.512   1.658   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.680   2.662   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.143  -2.071   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.828  -2.873   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.791  -1.333   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.825  -2.532   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.136  -1.652   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.078  -0.532   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.519   0.943   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.462   2.063   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.187   1.090   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.737   1.608   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.544  -0.408   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.902   3.539   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.845   4.658   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.346   4.302   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.906   2.826   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.289   5.421   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.400   3.895   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.458   2.775   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.899   4.251   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.942   5.384   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.522   4.941   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.808   5.788   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   29                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9    6   11                                                  
CONECT   11   10                                                            
CONECT   12    8   13   14                                                  
CONECT   13   12   14                                                       
CONECT   14   13   12   15   16                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   17                                                       
CONECT   23   19   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   23   29                                                       
CONECT   29   28    5   30                                                  
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   30                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₂₈O₉

Average Mass

460.4790 Da

Monoisotopic Mass

460.17333 Da

IUPAC Name

(2S,4R,6S,10R,13S)-13-(acetyloxy)-4,15-dimethyl-12-[(2S)-2-methyloxiran-2-yl]-8-oxo-3,7,17-trioxatetracyclo[12.2.1.1^{6,9}.0^{2,4}]octadeca-1(16),9(18),14-trien-10-yl acetate

Traditional Name

(2S,4R,6S,10R,13S)-13-(acetyloxy)-4,15-dimethyl-12-[(2S)-2-methyloxiran-2-yl]-8-oxo-3,7,17-trioxatetracyclo[12.2.1.1^{6,9}.0^{2,4}]octadeca-1(16),9(18),14-trien-10-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H]1CC([C@H](OC(C)=O)C2=C(C)C=C(O2)[C@H]2O[C@]2(C)C[C@@H]2OC(=O)C1=C2)[C@@]1(C)CO1

InChI Identifier

InChI=1S/C24H28O9/c1-11-6-18-21-23(4,33-21)9-14-7-15(22(27)31-14)17(29-12(2)25)8-16(24(5)10-28-24)20(19(11)32-18)30-13(3)26/h6-7,14,16-17,20-21H,8-10H2,1-5H3/t14-,16?,17-,20+,21-,23-,24-/m1/s1

InChI Key

ZKPQWDXTJKFKDU-UJGRFZKXSA-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
Antillogorgia bipinnata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Tricarboxylic acid or derivatives
2-furanone
Dihydrofuran
Heteroaromatic compound
Furan
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
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	1.59	ChemAxon
pKa (Strongest Acidic)	12.23	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	117.1 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	112.28 m³·mol⁻¹	ChemAxon
Polarizability	45.45 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00049433

Chemspider ID

351385

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

396365

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,4r,6s,10r,13s)-13-(acetyloxy)-4,15-dimethyl-12-[(2s)-2-methyloxiran-2-yl]-8-oxo-3,7,17-trioxatetracyclo[12.2.1.1⁶,⁹.0²,⁴]octadeca-1(16),9(18),14-trien-10-yl acetate (NP0207693)

MOL for NP0207693 ((2s,4r,6s,10r,13s)-13-(acetyloxy)-4,15-dimethyl-12-[(2s)-2-methyloxiran-2-yl]-8-oxo-3,7,17-trioxatetracyclo[12.2.1.1⁶,⁹.0²,⁴]octadeca-1(16),9(18),14-trien-10-yl acetate)

3D MOL for NP0207693 ((2s,4r,6s,10r,13s)-13-(acetyloxy)-4,15-dimethyl-12-[(2s)-2-methyloxiran-2-yl]-8-oxo-3,7,17-trioxatetracyclo[12.2.1.1⁶,⁹.0²,⁴]octadeca-1(16),9(18),14-trien-10-yl acetate)

3D SDF for NP0207693 ((2s,4r,6s,10r,13s)-13-(acetyloxy)-4,15-dimethyl-12-[(2s)-2-methyloxiran-2-yl]-8-oxo-3,7,17-trioxatetracyclo[12.2.1.1⁶,⁹.0²,⁴]octadeca-1(16),9(18),14-trien-10-yl acetate)

3D-SDF for NP0207693 ((2s,4r,6s,10r,13s)-13-(acetyloxy)-4,15-dimethyl-12-[(2s)-2-methyloxiran-2-yl]-8-oxo-3,7,17-trioxatetracyclo[12.2.1.1⁶,⁹.0²,⁴]octadeca-1(16),9(18),14-trien-10-yl acetate)

PDB for NP0207693 ((2s,4r,6s,10r,13s)-13-(acetyloxy)-4,15-dimethyl-12-[(2s)-2-methyloxiran-2-yl]-8-oxo-3,7,17-trioxatetracyclo[12.2.1.1⁶,⁹.0²,⁴]octadeca-1(16),9(18),14-trien-10-yl acetate)

3D PDB for NP0207693 ((2s,4r,6s,10r,13s)-13-(acetyloxy)-4,15-dimethyl-12-[(2s)-2-methyloxiran-2-yl]-8-oxo-3,7,17-trioxatetracyclo[12.2.1.1⁶,⁹.0²,⁴]octadeca-1(16),9(18),14-trien-10-yl acetate)

SMILES for NP0207693 ((2s,4r,6s,10r,13s)-13-(acetyloxy)-4,15-dimethyl-12-[(2s)-2-methyloxiran-2-yl]-8-oxo-3,7,17-trioxatetracyclo[12.2.1.1⁶,⁹.0²,⁴]octadeca-1(16),9(18),14-trien-10-yl acetate)

INCHI for NP0207693 ((2s,4r,6s,10r,13s)-13-(acetyloxy)-4,15-dimethyl-12-[(2s)-2-methyloxiran-2-yl]-8-oxo-3,7,17-trioxatetracyclo[12.2.1.1⁶,⁹.0²,⁴]octadeca-1(16),9(18),14-trien-10-yl acetate)

Structure for NP0207693 ((2s,4r,6s,10r,13s)-13-(acetyloxy)-4,15-dimethyl-12-[(2s)-2-methyloxiran-2-yl]-8-oxo-3,7,17-trioxatetracyclo[12.2.1.1⁶,⁹.0²,⁴]octadeca-1(16),9(18),14-trien-10-yl acetate)

3D Structure for NP0207693 ((2s,4r,6s,10r,13s)-13-(acetyloxy)-4,15-dimethyl-12-[(2s)-2-methyloxiran-2-yl]-8-oxo-3,7,17-trioxatetracyclo[12.2.1.1⁶,⁹.0²,⁴]octadeca-1(16),9(18),14-trien-10-yl acetate)