NP-MRD: Showing NP-Card for (1r,2r,6s,8r,11r,12s,13r,16r,17r,19s,20r)-17-(acetyloxy)-8-(furan-3-yl)-12-hydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.0²,¹¹.0⁶,¹⁰.0¹⁶,²⁰]icosa-3,9-dien-19-yl (2e)-2-methylbut-2-enoate (NP0278925)

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Record Information

Version

2.0

Created at

2022-09-09 04:07:38 UTC

Updated at

2022-09-09 04:07:38 UTC

NP-MRD ID

NP0278925

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,6s,8r,11r,12s,13r,16r,17r,19s,20r)-17-(acetyloxy)-8-(furan-3-yl)-12-hydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.0²,¹¹.0⁶,¹⁰.0¹⁶,²⁰]icosa-3,9-dien-19-yl (2e)-2-methylbut-2-enoate

Description

CHEMBL3581416 belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. (1r,2r,6s,8r,11r,12s,13r,16r,17r,19s,20r)-17-(acetyloxy)-8-(furan-3-yl)-12-hydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.0²,¹¹.0⁶,¹⁰.0¹⁶,²⁰]icosa-3,9-dien-19-yl (2e)-2-methylbut-2-enoate is found in Munronia pinnata. Based on a literature review very few articles have been published on CHEMBL3581416.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092206072D          

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M  END

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M  END


  Mrv1652309092206072D          

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    1.6405    1.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4509    1.4535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8479    0.7303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6510    0.5414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2162    1.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890   -0.2485    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4076    0.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7113   -0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2202    0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9941    1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9950    0.0503    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6797    0.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7098    1.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5032    1.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9635    0.8765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4545    0.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9649   -0.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1715   -1.0003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9232   -1.7870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1532   -2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4415   -1.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3239   -0.8496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3514   -0.6929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5343   -1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2828    0.1293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  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  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 32  2  0  0  0  0
 27 33  1  0  0  0  0
 34 33  1  6  0  0  0
 24 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 38 37  1  6  0  0  0
 22 38  1  0  0  0  0
 38 39  1  0  0  0  0
  8 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 19  1  6  0  0  0
 15 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0278925

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(/C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)CO[C@@H]3[C@@H]2[C@@]1(C)[C@H]1C=CO[C@H]2C[C@H](C(C)=C2[C@]1(C)[C@@H]3O)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H42O8/c1-8-17(2)30(36)41-25-14-24(40-19(4)34)31(5)16-39-27-28(31)32(25,6)23-10-12-38-22-13-21(20-9-11-37-15-20)18(3)26(22)33(23,7)29(27)35/h8-12,15,21-25,27-29,35H,13-14,16H2,1-7H3/b17-8+/t21-,22+,23-,24-,25+,27-,28+,29-,31-,32+,33-/m1/s1

> <INCHI_KEY>
FELAVPUOQIPQFP-KKALZLLWSA-N

> <FORMULA>
C33H42O8

> <MOLECULAR_WEIGHT>
566.691

> <EXACT_MASS>
566.287968312

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
60.47168615012104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17-(acetyloxy)-8-(furan-3-yl)-12-hydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.0^{2,11}.0^{6,10}.0^{16,20}]icosa-3,9-dien-19-yl (2E)-2-methylbut-2-enoate

> <JCHEM_LOGP>
3.7074894026666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.663369180625082

> <JCHEM_PKA_STRONGEST_BASIC>
-2.851780289978775

> <JCHEM_POLAR_SURFACE_AREA>
104.43

> <JCHEM_REFRACTIVITY>
151.67400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17-(acetyloxy)-8-(furan-3-yl)-12-hydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.0^{2,11}.0^{6,10}.0^{16,20}]icosa-3,9-dien-19-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       0.978  -8.532   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.850  -6.997   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.115  -6.119   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.508  -6.776   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.987  -4.584   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.594  -3.928   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       3.252  -3.706   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.124  -2.172   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.731  -1.515   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.603   0.020   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.210   0.676   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.055  -0.202   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.927  -1.737   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.448   0.455   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.868   0.898   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.551   1.696   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.062   2.426   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.575   2.713   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.316   1.363   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.815   1.011   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.870   2.133   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.259  -0.464   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.228   0.734   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.794  -0.589   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.744   0.623   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.322   2.104   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.191   0.094   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.469   0.953   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.525   2.492   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.006   2.914   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      14.865   1.636   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      13.915   0.424   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.135  -1.445   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.654  -1.867   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       9.190  -3.336   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       7.753  -3.889   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.424  -3.110   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.205  -1.586   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.389  -1.293   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.731  -2.795   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.261   0.241   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   39                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   10   16   17   41                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   41                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24   38                                             
CONECT   23   22                                                            
CONECT   24   22   25   34                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   33                                                  
CONECT   28   27   29   32                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   28                                                       
CONECT   33   27   34                                                       
CONECT   34   33   24   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   22   39                                                  
CONECT   39   38    8   40   41                                             
CONECT   40   39                                                            
CONECT   41   39   19   15                                                  
MASTER        0    0    0    0    0    0    0    0   41    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₂O₈

Average Mass

566.6910 Da

Monoisotopic Mass

566.28797 Da

IUPAC Name

(1R,2R,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17-(acetyloxy)-8-(furan-3-yl)-12-hydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.0^{2,11}.0^{6,10}.0^{16,20}]icosa-3,9-dien-19-yl (2E)-2-methylbut-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

C\C=C(/C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)CO[C@@H]3[C@@H]2[C@@]1(C)[C@H]1C=CO[C@H]2C[C@H](C(C)=C2[C@]1(C)[C@@H]3O)C1=COC=C1

InChI Identifier

InChI=1S/C33H42O8/c1-8-17(2)30(36)41-25-14-24(40-19(4)34)31(5)16-39-27-28(31)32(25,6)23-10-12-38-22-13-21(20-9-11-37-15-20)18(3)26(22)33(23,7)29(27)35/h8-12,15,21-25,27-29,35H,13-14,16H2,1-7H3/b17-8+/t21-,22+,23-,24-,25+,27-,28+,29-,31-,32+,33-/m1/s1

InChI Key

FELAVPUOQIPQFP-KKALZLLWSA-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
Munronia pinnata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Dicarboxylic acid or derivatives
Cyclic alcohol
Heteroaromatic compound
Furan
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
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	3.71	ChemAxon
pKa (Strongest Acidic)	13.66	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	104.43 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	151.67 m³·mol⁻¹	ChemAxon
Polarizability	60.47 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

58859032

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122178841

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,6s,8r,11r,12s,13r,16r,17r,19s,20r)-17-(acetyloxy)-8-(furan-3-yl)-12-hydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.0²,¹¹.0⁶,¹⁰.0¹⁶,²⁰]icosa-3,9-dien-19-yl (2e)-2-methylbut-2-enoate (NP0278925)

MOL for NP0278925 ((1r,2r,6s,8r,11r,12s,13r,16r,17r,19s,20r)-17-(acetyloxy)-8-(furan-3-yl)-12-hydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.0²,¹¹.0⁶,¹⁰.0¹⁶,²⁰]icosa-3,9-dien-19-yl (2e)-2-methylbut-2-enoate)

3D MOL for NP0278925 ((1r,2r,6s,8r,11r,12s,13r,16r,17r,19s,20r)-17-(acetyloxy)-8-(furan-3-yl)-12-hydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.0²,¹¹.0⁶,¹⁰.0¹⁶,²⁰]icosa-3,9-dien-19-yl (2e)-2-methylbut-2-enoate)

3D SDF for NP0278925 ((1r,2r,6s,8r,11r,12s,13r,16r,17r,19s,20r)-17-(acetyloxy)-8-(furan-3-yl)-12-hydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.0²,¹¹.0⁶,¹⁰.0¹⁶,²⁰]icosa-3,9-dien-19-yl (2e)-2-methylbut-2-enoate)

3D-SDF for NP0278925 ((1r,2r,6s,8r,11r,12s,13r,16r,17r,19s,20r)-17-(acetyloxy)-8-(furan-3-yl)-12-hydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.0²,¹¹.0⁶,¹⁰.0¹⁶,²⁰]icosa-3,9-dien-19-yl (2e)-2-methylbut-2-enoate)

PDB for NP0278925 ((1r,2r,6s,8r,11r,12s,13r,16r,17r,19s,20r)-17-(acetyloxy)-8-(furan-3-yl)-12-hydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.0²,¹¹.0⁶,¹⁰.0¹⁶,²⁰]icosa-3,9-dien-19-yl (2e)-2-methylbut-2-enoate)

3D PDB for NP0278925 ((1r,2r,6s,8r,11r,12s,13r,16r,17r,19s,20r)-17-(acetyloxy)-8-(furan-3-yl)-12-hydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.0²,¹¹.0⁶,¹⁰.0¹⁶,²⁰]icosa-3,9-dien-19-yl (2e)-2-methylbut-2-enoate)

SMILES for NP0278925 ((1r,2r,6s,8r,11r,12s,13r,16r,17r,19s,20r)-17-(acetyloxy)-8-(furan-3-yl)-12-hydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.0²,¹¹.0⁶,¹⁰.0¹⁶,²⁰]icosa-3,9-dien-19-yl (2e)-2-methylbut-2-enoate)

INCHI for NP0278925 ((1r,2r,6s,8r,11r,12s,13r,16r,17r,19s,20r)-17-(acetyloxy)-8-(furan-3-yl)-12-hydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.0²,¹¹.0⁶,¹⁰.0¹⁶,²⁰]icosa-3,9-dien-19-yl (2e)-2-methylbut-2-enoate)

Structure for NP0278925 ((1r,2r,6s,8r,11r,12s,13r,16r,17r,19s,20r)-17-(acetyloxy)-8-(furan-3-yl)-12-hydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.0²,¹¹.0⁶,¹⁰.0¹⁶,²⁰]icosa-3,9-dien-19-yl (2e)-2-methylbut-2-enoate)

3D Structure for NP0278925 ((1r,2r,6s,8r,11r,12s,13r,16r,17r,19s,20r)-17-(acetyloxy)-8-(furan-3-yl)-12-hydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.0²,¹¹.0⁶,¹⁰.0¹⁶,²⁰]icosa-3,9-dien-19-yl (2e)-2-methylbut-2-enoate)