NP-MRD: Showing NP-Card for (4e,18z,20z)-22-ethyl-7,11,14,15,28-pentahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,28,29-nonamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,3',9,13-tetrone (NP0242845)

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Record Information

Version

2.0

Created at

2022-09-07 03:15:49 UTC

Updated at

2022-09-07 03:15:49 UTC

NP-MRD ID

NP0242845

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4e,18z,20z)-22-ethyl-7,11,14,15,28-pentahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,28,29-nonamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,3',9,13-tetrone

Description

Based on a literature review very few articles have been published on (4Z,18Z,20Z)-22-ethyl-7,11,14,15,28-pentahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,28,29-nonamethyl-2,26-dioxaspiro[bicyclo[23.3.1]Nonacosane-27,2'-oxane]-4,18,20-triene-3,3',9,13-tetrone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072205152D          

 58 60  0  0  0  0            999 V2000
    4.4203   -1.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
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  9 11  1  0  0  0  0
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 13 15  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


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M  END
> <DATABASE_ID>
NP0242845

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1CCC2OC3(OC(CC(C)O)C(C)CC3=O)C(C)(O)C(OC(=O)\C=C/C(C)C(O)C(C)C(=O)C(C)C(O)C(C)C(=O)C(C)(O)C(O)C(C)C\C=C/C=C\1)C2C

> <INCHI_IDENTIFIER>
InChI=1S/C45H72O13/c1-12-32-17-15-13-14-16-25(3)40(52)43(10,54)41(53)31(9)39(51)30(8)38(50)29(7)37(49)24(2)18-21-36(48)56-42-28(6)33(20-19-32)57-45(44(42,11)55)35(47)22-26(4)34(58-45)23-27(5)46/h13-15,17-18,21,24-34,37,39-40,42,46,49,51-52,54-55H,12,16,19-20,22-23H2,1-11H3/b14-13-,17-15-,21-18-

> <INCHI_KEY>
UWEZMQMMPORRMH-YNZHUHFTSA-N

> <FORMULA>
C45H72O13

> <MOLECULAR_WEIGHT>
821.058

> <EXACT_MASS>
820.497292378

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
89.30368331000223

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E,18Z,20Z)-22-ethyl-7,11,14,15,28-pentahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,28,29-nonamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,3',9,13-tetrone

> <JCHEM_LOGP>
6.170739056333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.446921623126329

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.815883572868216

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5454475636337444

> <JCHEM_POLAR_SURFACE_AREA>
217.34999999999997

> <JCHEM_REFRACTIVITY>
221.18230000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4E,18Z,20Z)-22-ethyl-7,11,14,15,28-pentahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,28,29-nonamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,3',9,13-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       8.251  -2.511   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.788  -2.413   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.641  -3.695   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.017  -3.003   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.518  -2.660   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.058  -2.686   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.547  -3.081   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.898  -3.819   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.033  -4.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.203  -3.859   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.886  -6.142   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      21.262  -5.450   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      20.407  -7.591   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.493  -6.499   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      21.859  -8.104   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      20.567  -9.123   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      22.107  -9.150   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      20.355 -10.649   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.844 -11.043   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.784 -12.079   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      21.136 -12.818   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      18.888 -13.331   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.023 -14.372   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.718 -14.333   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      18.571 -15.615   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      16.342 -15.025   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.864 -16.474   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.841 -15.368   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      15.000 -16.899   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      13.301 -15.341   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.089 -16.867   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.812 -14.947   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.461 -14.208   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.326 -13.168   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.156 -14.169   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       8.473 -11.885   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.952 -10.436   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.745  -9.116   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.284  -9.142   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.997  -7.769   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.575  -5.949   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.471  -4.697   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.458  -7.743   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       5.665  -9.063   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       4.872 -10.384   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       3.333 -10.357   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.540 -11.678   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.000 -11.651   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.207 -12.972   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       0.253 -10.305   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       2.585  -9.011   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.046  -8.984   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.378  -7.690   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.918  -7.717   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       5.711  -6.396   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       6.412 -10.410   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       5.092 -11.204   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       6.332 -11.948   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   42                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   56                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41    3                                                       
CONECT   43   40   44                                                       
CONECT   44   43   45   54   56                                             
CONECT   45   44   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   46   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   44   55                                                  
CONECT   55   54                                                            
CONECT   56   44   37   57   58                                             
CONECT   57   56                                                            
CONECT   58   56                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₇₂O₁₃

Average Mass

821.0580 Da

Monoisotopic Mass

820.49729 Da

IUPAC Name

(4E,18Z,20Z)-22-ethyl-7,11,14,15,28-pentahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,28,29-nonamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,3',9,13-tetrone

Traditional Name

(4E,18Z,20Z)-22-ethyl-7,11,14,15,28-pentahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,28,29-nonamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,3',9,13-tetrone

CAS Registry Number

Not Available

SMILES

CCC1CCC2OC3(OC(CC(C)O)C(C)CC3=O)C(C)(O)C(OC(=O)\C=C/C(C)C(O)C(C)C(=O)C(C)C(O)C(C)C(=O)C(C)(O)C(O)C(C)C\C=C/C=C\1)C2C

InChI Identifier

InChI=1S/C45H72O13/c1-12-32-17-15-13-14-16-25(3)40(52)43(10,54)41(53)31(9)39(51)30(8)38(50)29(7)37(49)24(2)18-21-36(48)56-42-28(6)33(20-19-32)57-45(44(42,11)55)35(47)22-26(4)34(58-45)23-27(5)46/h13-15,17-18,21,24-34,37,39-40,42,46,49,51-52,54-55H,12,16,19-20,22-23H2,1-11H3/b14-13-,17-15-,21-18-

InChI Key

UWEZMQMMPORRMH-YNZHUHFTSA-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

Not Available

Chemical Taxonomy

Classification

Not classified

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	6.17	ChemAxon
pKa (Strongest Acidic)	11.82	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	217.35 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	221.18 m³·mol⁻¹	ChemAxon
Polarizability	89.3 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

Not Available

Chemspider ID

35467199

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4e,18z,20z)-22-ethyl-7,11,14,15,28-pentahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,28,29-nonamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,3',9,13-tetrone (NP0242845)

MOL for NP0242845 ((4e,18z,20z)-22-ethyl-7,11,14,15,28-pentahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,28,29-nonamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,3',9,13-tetrone)

3D MOL for NP0242845 ((4e,18z,20z)-22-ethyl-7,11,14,15,28-pentahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,28,29-nonamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,3',9,13-tetrone)

3D SDF for NP0242845 ((4e,18z,20z)-22-ethyl-7,11,14,15,28-pentahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,28,29-nonamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,3',9,13-tetrone)

3D-SDF for NP0242845 ((4e,18z,20z)-22-ethyl-7,11,14,15,28-pentahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,28,29-nonamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,3',9,13-tetrone)

PDB for NP0242845 ((4e,18z,20z)-22-ethyl-7,11,14,15,28-pentahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,28,29-nonamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,3',9,13-tetrone)

3D PDB for NP0242845 ((4e,18z,20z)-22-ethyl-7,11,14,15,28-pentahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,28,29-nonamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,3',9,13-tetrone)

SMILES for NP0242845 ((4e,18z,20z)-22-ethyl-7,11,14,15,28-pentahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,28,29-nonamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,3',9,13-tetrone)

INCHI for NP0242845 ((4e,18z,20z)-22-ethyl-7,11,14,15,28-pentahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,28,29-nonamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,3',9,13-tetrone)

Structure for NP0242845 ((4e,18z,20z)-22-ethyl-7,11,14,15,28-pentahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,28,29-nonamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,3',9,13-tetrone)

3D Structure for NP0242845 ((4e,18z,20z)-22-ethyl-7,11,14,15,28-pentahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,28,29-nonamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,3',9,13-tetrone)