NP-MRD: Showing NP-Card for methyl 2-{13-[1-(acetyloxy)-2-oxopropyl]-6-(furan-3-yl)-15-hydroxy-7,11,13-trimethyl-4-oxo-5,16-dioxatetracyclo[8.6.0.0²,⁷.0¹¹,¹⁵]hexadeca-1(10),2-dien-12-yl}acetate (NP0291643)

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Record Information

Version

1.0

Created at

2022-09-09 22:48:37 UTC

Updated at

2022-09-09 22:48:38 UTC

NP-MRD ID

NP0291643

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-{13-[1-(acetyloxy)-2-oxopropyl]-6-(furan-3-yl)-15-hydroxy-7,11,13-trimethyl-4-oxo-5,16-dioxatetracyclo[8.6.0.0²,⁷.0¹¹,¹⁵]hexadeca-1(10),2-dien-12-yl}acetate

Description

Methyl 2-{13-[1-(acetyloxy)-2-oxopropyl]-6-(furan-3-yl)-15-hydroxy-7,11,13-trimethyl-4-oxo-5,16-dioxatetracyclo[8.6.0.0²,⁷.0¹¹,¹⁵]Hexadeca-1(10),2-dien-12-yl}acetate belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. methyl 2-{13-[1-(acetyloxy)-2-oxopropyl]-6-(furan-3-yl)-15-hydroxy-7,11,13-trimethyl-4-oxo-5,16-dioxatetracyclo[8.6.0.0²,⁷.0¹¹,¹⁵]hexadeca-1(10),2-dien-12-yl}acetate is found in Khaya anthotheca. Methyl 2-{13-[1-(acetyloxy)-2-oxopropyl]-6-(furan-3-yl)-15-hydroxy-7,11,13-trimethyl-4-oxo-5,16-dioxatetracyclo[8.6.0.0²,⁷.0¹¹,¹⁵]Hexadeca-1(10),2-dien-12-yl}acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231523592D          

 39 43  0  0  0  0            999 V2000
    2.7990    1.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2173    0.9888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4330    0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8513   -0.3925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2305   -0.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4463   -0.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289   -1.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3439   -0.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3802   -2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1765   -1.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1356   -2.7565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9475   -2.2260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4649   -1.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0136   -0.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3861   -0.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2098   -0.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0149   -2.8737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8573   -0.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2892   -1.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206   -2.7932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3868   -0.8707    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
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  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  6 30  1  0  0  0  0
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 30 31  1  0  0  0  0
  7 32  1  0  0  0  0
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 34 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004231523592D          

 39 43  0  0  0  0            999 V2000
    2.7990    1.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2582   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2892   -1.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206   -2.7932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7809   -3.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9122   -4.1286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0099   -3.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5182   -1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8785   -2.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3868   -0.8707    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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  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
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 13 24  1  0  0  0  0
 17 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 25 29  1  0  0  0  0
 14 30  1  0  0  0  0
  6 30  1  0  0  0  0
 10 30  1  0  0  0  0
 30 31  1  0  0  0  0
  7 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0291643

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CC1C(C)(CC2(O)OC3=C(CCC4(C)C(OC(=O)C=C34)C3=COC=C3)C12C)C(OC(C)=O)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H34O10/c1-15(30)24(37-16(2)31)27(4)14-29(34)28(5,20(27)12-21(32)35-6)18-7-9-26(3)19(23(18)39-29)11-22(33)38-25(26)17-8-10-36-13-17/h8,10-11,13,20,24-25,34H,7,9,12,14H2,1-6H3

> <INCHI_KEY>
KRYPAGFLOBJWAI-UHFFFAOYSA-N

> <FORMULA>
C29H34O10

> <MOLECULAR_WEIGHT>
542.581

> <EXACT_MASS>
542.215197295

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
54.99056559347134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-{13-[1-(acetyloxy)-2-oxopropyl]-6-(furan-3-yl)-15-hydroxy-7,11,13-trimethyl-4-oxo-5,16-dioxatetracyclo[8.6.0.0²,⁷.0¹¹,¹⁵]hexadeca-1(10),2-dien-12-yl}acetate

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
2.1355814256666656

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.655572855778264

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.483417446666493

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8853201713074657

> <JCHEM_POLAR_SURFACE_AREA>
138.57

> <JCHEM_REFRACTIVITY>
136.1636

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-{13-[1-(acetyloxy)-2-oxopropyl]-6-(furan-3-yl)-15-hydroxy-7,11,13-trimethyl-4-oxo-5,16-dioxatetracyclo[8.6.0.0²,⁷.0¹¹,¹⁵]hexadeca-1(10),2-dien-12-yl}acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       5.225   2.938   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.139   1.846   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.542   0.359   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.456  -0.733   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.030  -0.035   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.433  -1.521   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.467  -2.721   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.375  -1.635   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.310  -4.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.796  -3.607   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.720  -5.146   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       9.235  -4.155   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      10.201  -2.956   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.359  -1.667   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.054  -0.292   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.592  -0.208   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.434  -1.497   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.129  -0.123   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.972  -1.412   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      14.814  -2.701   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      14.119  -4.075   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      14.961  -5.364   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      12.581  -4.160   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.739  -2.871   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.667  -0.038   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.964   1.333   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      15.050   2.425   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      16.424   1.729   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.187   0.208   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.872  -2.069   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.949  -0.531   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.273  -3.694   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.518  -5.214   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.324  -6.186   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.570  -7.707   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.885  -5.639   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.834  -3.146   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.640  -4.118   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.589  -1.625   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   32                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12   30                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   24                                                  
CONECT   14   13   15   30                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   24                                             
CONECT   18   17                                                            
CONECT   19   17   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   13   17                                                  
CONECT   25   19   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   25                                                       
CONECT   30   14    6   10   31                                             
CONECT   31   30                                                            
CONECT   32    7   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   32   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

View in JSmol

Synonyms

Value	Source
Methyl 2-{13-[1-(acetyloxy)-2-oxopropyl]-6-(furan-3-yl)-15-hydroxy-7,11,13-trimethyl-4-oxo-5,16-dioxatetracyclo[8.6.0.0²,⁷.0¹¹,¹⁵]hexadeca-1(10),2-dien-12-yl}acetic acid	Generator

Chemical Formula

C₂₉H₃₄O₁₀

Average Mass

542.5810 Da

Monoisotopic Mass

542.21520 Da

IUPAC Name

methyl 2-{13-[1-(acetyloxy)-2-oxopropyl]-6-(furan-3-yl)-15-hydroxy-7,11,13-trimethyl-4-oxo-5,16-dioxatetracyclo[8.6.0.0²,⁷.0¹¹,¹⁵]hexadeca-1(10),2-dien-12-yl}acetate

Traditional Name

methyl 2-{13-[1-(acetyloxy)-2-oxopropyl]-6-(furan-3-yl)-15-hydroxy-7,11,13-trimethyl-4-oxo-5,16-dioxatetracyclo[8.6.0.0²,⁷.0¹¹,¹⁵]hexadeca-1(10),2-dien-12-yl}acetate

CAS Registry Number

Not Available

SMILES

COC(=O)CC1C(C)(CC2(O)OC3=C(CCC4(C)C(OC(=O)C=C34)C3=COC=C3)C12C)C(OC(C)=O)C(C)=O

InChI Identifier

InChI=1S/C29H34O10/c1-15(30)24(37-16(2)31)27(4)14-29(34)28(5,20(27)12-21(32)35-6)18-7-9-26(3)19(23(18)39-29)11-22(33)38-25(26)17-8-10-36-13-17/h8,10-11,13,20,24-25,34H,7,9,12,14H2,1-6H3

InChI Key

KRYPAGFLOBJWAI-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
Khaya anthotheca	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Aromatic monoterpenoid
Monoterpenoid
Tricarboxylic acid or derivatives
Dihydropyranone
Alpha-acyloxy ketone
Pyran
Cyclic alcohol
Dihydrofuran
Furan
Heteroaromatic compound
Methyl ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Lactone
Ketone
Hemiacetal
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organooxygen compound
Organic oxygen 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	2.99	ALOGPS
logP	2.14	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	11.48	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	138.57 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	136.16 m³·mol⁻¹	ChemAxon
Polarizability	54.99 Å³	ChemAxon
Number of Rings	5	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

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

72788154

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-{13-[1-(acetyloxy)-2-oxopropyl]-6-(furan-3-yl)-15-hydroxy-7,11,13-trimethyl-4-oxo-5,16-dioxatetracyclo[8.6.0.0²,⁷.0¹¹,¹⁵]hexadeca-1(10),2-dien-12-yl}acetate (NP0291643)

MOL for NP0291643 (methyl 2-{13-[1-(acetyloxy)-2-oxopropyl]-6-(furan-3-yl)-15-hydroxy-7,11,13-trimethyl-4-oxo-5,16-dioxatetracyclo[8.6.0.0²,⁷.0¹¹,¹⁵]hexadeca-1(10),2-dien-12-yl}acetate)

3D MOL for NP0291643 (methyl 2-{13-[1-(acetyloxy)-2-oxopropyl]-6-(furan-3-yl)-15-hydroxy-7,11,13-trimethyl-4-oxo-5,16-dioxatetracyclo[8.6.0.0²,⁷.0¹¹,¹⁵]hexadeca-1(10),2-dien-12-yl}acetate)

3D SDF for NP0291643 (methyl 2-{13-[1-(acetyloxy)-2-oxopropyl]-6-(furan-3-yl)-15-hydroxy-7,11,13-trimethyl-4-oxo-5,16-dioxatetracyclo[8.6.0.0²,⁷.0¹¹,¹⁵]hexadeca-1(10),2-dien-12-yl}acetate)

3D-SDF for NP0291643 (methyl 2-{13-[1-(acetyloxy)-2-oxopropyl]-6-(furan-3-yl)-15-hydroxy-7,11,13-trimethyl-4-oxo-5,16-dioxatetracyclo[8.6.0.0²,⁷.0¹¹,¹⁵]hexadeca-1(10),2-dien-12-yl}acetate)

PDB for NP0291643 (methyl 2-{13-[1-(acetyloxy)-2-oxopropyl]-6-(furan-3-yl)-15-hydroxy-7,11,13-trimethyl-4-oxo-5,16-dioxatetracyclo[8.6.0.0²,⁷.0¹¹,¹⁵]hexadeca-1(10),2-dien-12-yl}acetate)

3D PDB for NP0291643 (methyl 2-{13-[1-(acetyloxy)-2-oxopropyl]-6-(furan-3-yl)-15-hydroxy-7,11,13-trimethyl-4-oxo-5,16-dioxatetracyclo[8.6.0.0²,⁷.0¹¹,¹⁵]hexadeca-1(10),2-dien-12-yl}acetate)

SMILES for NP0291643 (methyl 2-{13-[1-(acetyloxy)-2-oxopropyl]-6-(furan-3-yl)-15-hydroxy-7,11,13-trimethyl-4-oxo-5,16-dioxatetracyclo[8.6.0.0²,⁷.0¹¹,¹⁵]hexadeca-1(10),2-dien-12-yl}acetate)

INCHI for NP0291643 (methyl 2-{13-[1-(acetyloxy)-2-oxopropyl]-6-(furan-3-yl)-15-hydroxy-7,11,13-trimethyl-4-oxo-5,16-dioxatetracyclo[8.6.0.0²,⁷.0¹¹,¹⁵]hexadeca-1(10),2-dien-12-yl}acetate)

Structure for NP0291643 (methyl 2-{13-[1-(acetyloxy)-2-oxopropyl]-6-(furan-3-yl)-15-hydroxy-7,11,13-trimethyl-4-oxo-5,16-dioxatetracyclo[8.6.0.0²,⁷.0¹¹,¹⁵]hexadeca-1(10),2-dien-12-yl}acetate)

3D Structure for NP0291643 (methyl 2-{13-[1-(acetyloxy)-2-oxopropyl]-6-(furan-3-yl)-15-hydroxy-7,11,13-trimethyl-4-oxo-5,16-dioxatetracyclo[8.6.0.0²,⁷.0¹¹,¹⁵]hexadeca-1(10),2-dien-12-yl}acetate)