NP-MRD: Showing NP-Card for 2-{15,16,17-trihydroxy-6,18-dimethyl-2,10,13-trioxo-8-propyl-19,21-dioxa-7-azapentacyclo[12.7.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(14),3,5,8,11-pentaen-7-yl}benzoic acid (NP0328927)

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Record Information

Version

2.0

Created at

2022-09-12 12:49:29 UTC

Updated at

2022-09-12 12:49:29 UTC

NP-MRD ID

NP0328927

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{15,16,17-trihydroxy-6,18-dimethyl-2,10,13-trioxo-8-propyl-19,21-dioxa-7-azapentacyclo[12.7.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(14),3,5,8,11-pentaen-7-yl}benzoic acid

Description

2-{15,16,17-Trihydroxy-6,18-dimethyl-2,10,13-trioxo-8-propyl-19,21-dioxa-7-azapentacyclo[12.7.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]Henicosa-1(14),3,5,8,11-pentaen-7-yl}benzoic acid belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety. Based on a literature review very few articles have been published on 2-{15,16,17-trihydroxy-6,18-dimethyl-2,10,13-trioxo-8-propyl-19,21-dioxa-7-azapentacyclo[12.7.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]Henicosa-1(14),3,5,8,11-pentaen-7-yl}benzoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122214492D          

 41 46  0  0  0  0            999 V2000
    1.2231    1.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6582    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0607   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8634    0.3391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309122214492D          

 41 46  0  0  0  0            999 V2000
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   -0.7240   -2.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1592   -1.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7698   -1.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0548   -1.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4442   -0.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0958    0.0617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091    0.2566    0.0000 O   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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  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
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 12 23  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
  8 27  1  0  0  0  0
 27 28  2  0  0  0  0
  5 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  4 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0328927

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC1=C2C(=O)C3=CC(=O)C4=C(OC5OC(C)C(O)C(O)C45O)C(=O)C3=C2C=C(C)N1C1=CC=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H27NO10/c1-4-7-18-21-15(10-12(2)31(18)17-9-6-5-8-14(17)28(37)38)20-16(24(21)34)11-19(32)22-26(25(20)35)41-29-30(22,39)27(36)23(33)13(3)40-29/h5-6,8-11,13,23,27,29,33,36,39H,4,7H2,1-3H3,(H,37,38)

> <INCHI_KEY>
PTMNVLNJDQOZSM-UHFFFAOYSA-N

> <FORMULA>
C30H27NO10

> <MOLECULAR_WEIGHT>
561.543

> <EXACT_MASS>
561.163496073

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
57.58302985831837

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{15,16,17-trihydroxy-6,18-dimethyl-2,10,13-trioxo-8-propyl-19,21-dioxa-7-azapentacyclo[12.7.0.0^{3,11}.0^{4,9}.0^{15,20}]henicosa-1(14),3,5,8,11-pentaen-7-yl}benzoic acid

> <JCHEM_LOGP>
1.3250975843333328

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.192355399254033

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4307807364687175

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8358204657840016

> <JCHEM_POLAR_SURFACE_AREA>
170.9

> <JCHEM_REFRACTIVITY>
148.7184

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{15,16,17-trihydroxy-6,18-dimethyl-2,10,13-trioxo-8-propyl-19,21-dioxa-7-azapentacyclo[12.7.0.0^{3,11}.0^{4,9}.0^{15,20}]henicosa-1(14),3,5,8,11-pentaen-7-yl}benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       2.283   1.886   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.095   0.577   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.368  -0.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.181  -2.089   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.720  -2.039   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.713  -0.862   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.345   0.633   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.139  -1.443   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.410  -0.573   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.883  -1.024   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      10.928   0.107   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      10.448  -2.456   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.681  -3.792   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      10.714  -4.934   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      12.119  -4.305   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      13.528  -4.928   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      14.772  -4.020   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.180  -4.644   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.607  -2.489   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      15.851  -1.581   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      13.199  -1.866   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.035  -0.334   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      11.955  -2.773   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      11.632  -1.268   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.159  -4.024   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.708  -5.497   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.028  -2.979   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.532  -3.348   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.805  -4.705   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.266  -4.754   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.539  -6.112   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       2.454  -3.446   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       0.915  -3.495   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.188  -4.853   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.352  -4.902   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.164  -3.594   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.437  -2.236   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.102  -2.187   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.829  -0.829   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.045   0.115   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.017   0.479   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   32                                                  
CONECT    5    4    6   28                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   27                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   23                                                  
CONECT   13   12   14   25                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   12   15   24                                             
CONECT   24   23                                                            
CONECT   25   13   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25    8   28                                                  
CONECT   28   27    5   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30    4   33                                                  
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33   39                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   92    0
END

View in JSmol

Synonyms

Value	Source
2-{15,16,17-trihydroxy-6,18-dimethyl-2,10,13-trioxo-8-propyl-19,21-dioxa-7-azapentacyclo[12.7.0.0,.0,.0,]henicosa-1(14),3,5,8,11-pentaen-7-yl}benzoate	Generator

Chemical Formula

C₃₀H₂₇NO₁₀

Average Mass

561.5430 Da

Monoisotopic Mass

561.16350 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCC1=C2C(=O)C3=CC(=O)C4=C(OC5OC(C)C(O)C(O)C45O)C(=O)C3=C2C=C(C)N1C1=CC=CC=C1C(O)=O

InChI Identifier

InChI=1S/C30H27NO10/c1-4-7-18-21-15(10-12(2)31(18)17-9-6-5-8-14(17)28(37)38)20-16(24(21)34)11-19(32)22-26(25(20)35)41-29-30(22,39)27(36)23(33)13(3)40-29/h5-6,8-11,13,23,27,29,33,36,39H,4,7H2,1-3H3,(H,37,38)

InChI Key

PTMNVLNJDQOZSM-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Aminobenzoic acids

Alternative Parents

Substituents

Aminobenzoic acid
Furopyran
Benzoic acid
Aniline or substituted anilines
Tertiary aliphatic/aromatic amine
Benzoyl
Dihydropyridine
Pyran
Oxane
Monosaccharide
Vinylogous ester
Vinylogous amide
Tertiary alcohol
Furan
Dihydrofuran
Amino acid
Tertiary amine
Secondary alcohol
Ketone
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Enamine
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
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

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

162814994

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{15,16,17-trihydroxy-6,18-dimethyl-2,10,13-trioxo-8-propyl-19,21-dioxa-7-azapentacyclo[12.7.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(14),3,5,8,11-pentaen-7-yl}benzoic acid (NP0328927)

MOL for NP0328927 (2-{15,16,17-trihydroxy-6,18-dimethyl-2,10,13-trioxo-8-propyl-19,21-dioxa-7-azapentacyclo[12.7.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(14),3,5,8,11-pentaen-7-yl}benzoic acid)

3D MOL for NP0328927 (2-{15,16,17-trihydroxy-6,18-dimethyl-2,10,13-trioxo-8-propyl-19,21-dioxa-7-azapentacyclo[12.7.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(14),3,5,8,11-pentaen-7-yl}benzoic acid)

3D SDF for NP0328927 (2-{15,16,17-trihydroxy-6,18-dimethyl-2,10,13-trioxo-8-propyl-19,21-dioxa-7-azapentacyclo[12.7.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(14),3,5,8,11-pentaen-7-yl}benzoic acid)

3D-SDF for NP0328927 (2-{15,16,17-trihydroxy-6,18-dimethyl-2,10,13-trioxo-8-propyl-19,21-dioxa-7-azapentacyclo[12.7.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(14),3,5,8,11-pentaen-7-yl}benzoic acid)

PDB for NP0328927 (2-{15,16,17-trihydroxy-6,18-dimethyl-2,10,13-trioxo-8-propyl-19,21-dioxa-7-azapentacyclo[12.7.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(14),3,5,8,11-pentaen-7-yl}benzoic acid)

3D PDB for NP0328927 (2-{15,16,17-trihydroxy-6,18-dimethyl-2,10,13-trioxo-8-propyl-19,21-dioxa-7-azapentacyclo[12.7.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(14),3,5,8,11-pentaen-7-yl}benzoic acid)

SMILES for NP0328927 (2-{15,16,17-trihydroxy-6,18-dimethyl-2,10,13-trioxo-8-propyl-19,21-dioxa-7-azapentacyclo[12.7.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(14),3,5,8,11-pentaen-7-yl}benzoic acid)

INCHI for NP0328927 (2-{15,16,17-trihydroxy-6,18-dimethyl-2,10,13-trioxo-8-propyl-19,21-dioxa-7-azapentacyclo[12.7.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(14),3,5,8,11-pentaen-7-yl}benzoic acid)

Structure for NP0328927 (2-{15,16,17-trihydroxy-6,18-dimethyl-2,10,13-trioxo-8-propyl-19,21-dioxa-7-azapentacyclo[12.7.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(14),3,5,8,11-pentaen-7-yl}benzoic acid)

3D Structure for NP0328927 (2-{15,16,17-trihydroxy-6,18-dimethyl-2,10,13-trioxo-8-propyl-19,21-dioxa-7-azapentacyclo[12.7.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(14),3,5,8,11-pentaen-7-yl}benzoic acid)