NP-MRD: Showing NP-Card for 3-hydroxy-23,24-dimethoxy-10-methyl-9,20-dioxa-6-azaheptacyclo[15.12.0.0²,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁹,²⁸.0²¹,²⁶]nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaene-5,18,27,29-tetrone (NP0209361)

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Record Information

Version

2.0

Created at

2022-09-05 06:44:10 UTC

Updated at

2022-09-05 06:44:10 UTC

NP-MRD ID

NP0209361

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-hydroxy-23,24-dimethoxy-10-methyl-9,20-dioxa-6-azaheptacyclo[15.12.0.0²,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁹,²⁸.0²¹,²⁶]nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaene-5,18,27,29-tetrone

Description

3-Hydroxy-23,24-dimethoxy-10-methyl-9,20-dioxa-6-azaheptacyclo[15.12.0.0²,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁹,²⁸.0²¹,²⁶]Nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaene-5,18,27,29-tetrone belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety. 3-hydroxy-23,24-dimethoxy-10-methyl-9,20-dioxa-6-azaheptacyclo[15.12.0.0²,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁹,²⁸.0²¹,²⁶]nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaene-5,18,27,29-tetrone is found in Pseudonocardia autotrophica. 3-Hydroxy-23,24-dimethoxy-10-methyl-9,20-dioxa-6-azaheptacyclo[15.12.0.0²,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁹,²⁸.0²¹,²⁶]Nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaene-5,18,27,29-tetrone is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004151519152D          

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M  END

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M  END


  Mrv1533004151519152D          

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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 18 37  2  0  0  0  0
 22 37  1  0  0  0  0
 19 38  1  0  0  0  0
  7 38  1  0  0  0  0
 38 39  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0209361

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C=C1OC)C(=O)C1=C(O2)C(=O)C2=CC=C3C=C4CC5(C)OCCN5C(=O)C4=C(O)C3=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H21NO9/c1-29-11-13-8-12-4-5-14-21(19(12)25(33)20(13)28(35)30(29)6-7-38-29)26(34)22-23(31)15-9-17(36-2)18(37-3)10-16(15)39-27(22)24(14)32/h4-5,8-10,33H,6-7,11H2,1-3H3

> <INCHI_KEY>
ORJRBJIJTSDUCG-UHFFFAOYSA-N

> <FORMULA>
C29H21NO9

> <MOLECULAR_WEIGHT>
527.485

> <EXACT_MASS>
527.12163126

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
54.28025975049386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-23,24-dimethoxy-10-methyl-9,20-dioxa-6-azaheptacyclo[15.12.0.0²,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁹,²⁸.0²¹,²⁶]nonacosa-1,3,12,14,16,19(28),21(26),22,24-nonaene-5,18,27,29-tetrone

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
2.9047711426666667

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.792809076362079

> <JCHEM_PKA_STRONGEST_BASIC>
-2.390854737036267

> <JCHEM_POLAR_SURFACE_AREA>
128.67000000000002

> <JCHEM_REFRACTIVITY>
138.7271

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-23,24-dimethoxy-10-methyl-9,20-dioxa-6-azaheptacyclo[15.12.0.0²,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁹,²⁸.0²¹,²⁶]nonacosa-1,3,12,14,16,19(28),21(26),22,24-nonaene-5,18,27,29-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0      17.624   4.138   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      16.840   2.812   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      15.300   2.827   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.517   1.501   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.977   1.517   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      12.194   0.191   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      10.654   0.207   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.897   1.548   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.681   2.874   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.924   4.215   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      12.221   2.858   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.004   4.184   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.544   4.169   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      15.327   5.495   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      16.867   5.479   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.357   1.563   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.601   2.905   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.574   0.238   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.331  -1.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.547  -2.430   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.007  -2.414   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.251  -1.073   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.711  -1.057   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.954   0.284   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.414   0.299   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.658   1.641   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.260   0.404   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.845   1.976   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.991   3.509   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.422   4.121   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       1.441   2.967   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       2.981   2.951   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.764   4.277   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.738   1.610   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.277   1.594   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.061   2.920   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.034   0.253   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.870  -1.119   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      10.627  -2.461   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   38                                                  
CONECT    8    7    9   16                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    5   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12    3   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16    8   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   37                                                  
CONECT   19   18   20   38                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   37                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   34                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28   31                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26   32                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   24   35                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   18   22                                                  
CONECT   38   19    7   39                                                  
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₂₁NO₉

Average Mass

527.4850 Da

Monoisotopic Mass

527.12163 Da

IUPAC Name

3-hydroxy-23,24-dimethoxy-10-methyl-9,20-dioxa-6-azaheptacyclo[15.12.0.0²,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁹,²⁸.0²¹,²⁶]nonacosa-1,3,12,14,16,19(28),21(26),22,24-nonaene-5,18,27,29-tetrone

Traditional Name

3-hydroxy-23,24-dimethoxy-10-methyl-9,20-dioxa-6-azaheptacyclo[15.12.0.0²,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁹,²⁸.0²¹,²⁶]nonacosa-1,3,12,14,16,19(28),21(26),22,24-nonaene-5,18,27,29-tetrone

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C=C1OC)C(=O)C1=C(O2)C(=O)C2=CC=C3C=C4CC5(C)OCCN5C(=O)C4=C(O)C3=C2C1=O

InChI Identifier

InChI=1S/C29H21NO9/c1-29-11-13-8-12-4-5-14-21(19(12)25(33)20(13)28(35)30(29)6-7-38-29)26(34)22-23(31)15-9-17(36-2)18(37-3)10-16(15)39-27(22)24(14)32/h4-5,8-10,33H,6-7,11H2,1-3H3

InChI Key

ORJRBJIJTSDUCG-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
Pseudonocardia autotrophica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Pregnane steroids

Direct Parent

Gluco/mineralocorticoids, progestogins and derivatives

Alternative Parents

Substituents

Progestogin-skeleton
Steroid ester
20-oxosteroid
3-hydroxy-delta-5-steroid
3-hydroxysteroid
Oxosteroid
14-hydroxysteroid
Hydroxysteroid
Delta-5-steroid
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Ketone
Polyol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	3.41	ALOGPS
logP	2.9	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	6.79	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	128.67 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	138.73 m³·mol⁻¹	ChemAxon
Polarizability	54.28 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	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

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

134061

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-hydroxy-23,24-dimethoxy-10-methyl-9,20-dioxa-6-azaheptacyclo[15.12.0.0²,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁹,²⁸.0²¹,²⁶]nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaene-5,18,27,29-tetrone (NP0209361)

MOL for NP0209361 (3-hydroxy-23,24-dimethoxy-10-methyl-9,20-dioxa-6-azaheptacyclo[15.12.0.0²,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁹,²⁸.0²¹,²⁶]nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaene-5,18,27,29-tetrone)

3D MOL for NP0209361 (3-hydroxy-23,24-dimethoxy-10-methyl-9,20-dioxa-6-azaheptacyclo[15.12.0.0²,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁹,²⁸.0²¹,²⁶]nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaene-5,18,27,29-tetrone)

3D SDF for NP0209361 (3-hydroxy-23,24-dimethoxy-10-methyl-9,20-dioxa-6-azaheptacyclo[15.12.0.0²,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁹,²⁸.0²¹,²⁶]nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaene-5,18,27,29-tetrone)

3D-SDF for NP0209361 (3-hydroxy-23,24-dimethoxy-10-methyl-9,20-dioxa-6-azaheptacyclo[15.12.0.0²,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁹,²⁸.0²¹,²⁶]nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaene-5,18,27,29-tetrone)

PDB for NP0209361 (3-hydroxy-23,24-dimethoxy-10-methyl-9,20-dioxa-6-azaheptacyclo[15.12.0.0²,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁹,²⁸.0²¹,²⁶]nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaene-5,18,27,29-tetrone)

3D PDB for NP0209361 (3-hydroxy-23,24-dimethoxy-10-methyl-9,20-dioxa-6-azaheptacyclo[15.12.0.0²,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁹,²⁸.0²¹,²⁶]nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaene-5,18,27,29-tetrone)

SMILES for NP0209361 (3-hydroxy-23,24-dimethoxy-10-methyl-9,20-dioxa-6-azaheptacyclo[15.12.0.0²,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁹,²⁸.0²¹,²⁶]nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaene-5,18,27,29-tetrone)

INCHI for NP0209361 (3-hydroxy-23,24-dimethoxy-10-methyl-9,20-dioxa-6-azaheptacyclo[15.12.0.0²,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁹,²⁸.0²¹,²⁶]nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaene-5,18,27,29-tetrone)

Structure for NP0209361 (3-hydroxy-23,24-dimethoxy-10-methyl-9,20-dioxa-6-azaheptacyclo[15.12.0.0²,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁹,²⁸.0²¹,²⁶]nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaene-5,18,27,29-tetrone)

3D Structure for NP0209361 (3-hydroxy-23,24-dimethoxy-10-methyl-9,20-dioxa-6-azaheptacyclo[15.12.0.0²,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁹,²⁸.0²¹,²⁶]nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaene-5,18,27,29-tetrone)