NP-MRD: Showing NP-Card for 21,24-bis(acetyloxy)-20-[(acetyloxy)methyl]-19-(benzoyloxy)-22,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate (NP0253458)

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Record Information

Version

2.0

Created at

2022-09-07 17:19:43 UTC

Updated at

2022-09-07 17:19:43 UTC

NP-MRD ID

NP0253458

Secondary Accession Numbers

None

Natural Product Identification

Common Name

21,24-bis(acetyloxy)-20-[(acetyloxy)methyl]-19-(benzoyloxy)-22,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate

Description

Emarginatine F belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus. 21,24-bis(acetyloxy)-20-[(acetyloxy)methyl]-19-(benzoyloxy)-22,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate was first documented in 1994 (PMID: 8176403). Based on a literature review very few articles have been published on Emarginatine F.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072219192D          

 66 72  0  0  0  0            999 V2000
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  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
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  7 12  1  0  0  0  0
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M  END

     RDKit          3D

116122  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309072219192D          

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M  END
> <DATABASE_ID>
NP0253458

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C(C)C(=O)OC2C(OC(=O)C3=CN(C)C(=O)C=C3)C(OC(=O)C3=CC=CC=C3)C3(COC(C)=O)C(OC(C)=O)C(O)C4C(OC(C)=O)C3(OC4(C)COC(=O)C3=CC=CN=C13)C2(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C46H50N2O18/c1-22-23(2)39(54)64-37-34(63-41(56)28-16-17-30(52)48(8)19-28)38(65-40(55)27-13-10-9-11-14-27)45(21-59-24(3)49)36(62-26(5)51)33(53)31-35(61-25(4)50)46(45,44(37,7)58)66-43(31,6)20-60-42(57)29-15-12-18-47-32(22)29/h9-19,22-23,31,33-38,53,58H,20-21H2,1-8H3

> <INCHI_KEY>
RQZCESDGZDJIIK-UHFFFAOYSA-N

> <FORMULA>
C46H50N2O18

> <MOLECULAR_WEIGHT>
918.902

> <EXACT_MASS>
918.305862778

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
89.97196731693165

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
21,24-bis(acetyloxy)-20-[(acetyloxy)methyl]-19-(benzoyloxy)-22,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate

> <JCHEM_LOGP>
1.502341008333331

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.759523324143231

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.692072697619032

> <JCHEM_PKA_STRONGEST_BASIC>
2.6118358584429764

> <JCHEM_POLAR_SURFACE_AREA>
266.98999999999995

> <JCHEM_REFRACTIVITY>
220.61309999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
21,24-bis(acetyloxy)-20-[(acetyloxy)methyl]-19-(benzoyloxy)-22,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate

> <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      -2.625  -5.997   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.587  -4.583   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.725  -3.373   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -2.146  -3.777   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.051  -2.302   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.335  -1.980   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.433  -0.781   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.053   0.009   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.330   1.186   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.994   0.949   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.027   2.960   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.846   0.491   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.527   2.232   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.711   0.971   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.953  -0.408   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.445  -0.276   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.540   1.222   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.129   1.846   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.395   2.560   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.293  -1.672   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.677  -0.719   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.322   0.893   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.720   2.427   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.134   2.262   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.705   2.242   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.928   1.255   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.673   2.700   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.792  -0.054   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.959   0.950   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.413   0.441   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.699  -1.072   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       8.531  -2.076   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       7.078  -1.568   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.749  -3.125   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.991  -4.166   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.832  -4.399   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.689  -5.774   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.498  -5.225   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.930  -6.779   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.934  -5.379   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.676  -4.417   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.127  -4.635   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.890  -6.172   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.722  -7.854   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.930  -8.866   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -0.486  -9.013   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.061 -10.452   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.912 -11.646   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.432 -11.400   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -3.405 -12.594   0.000  0.00  0.00           O+0
HETATM   51  N   UNK     0      -2.979  -9.961   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0      -4.499  -9.715   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -2.006  -8.767   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.863  -3.445   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -2.385  -4.712   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -3.797  -5.925   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -4.683  -7.309   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -5.261  -5.333   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -6.273  -6.493   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -7.784  -6.197   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -8.283  -4.739   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -7.271  -3.579   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -5.759  -3.876   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       2.198  -2.949   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       3.410  -3.818   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       3.516  -2.063   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   20   54                                             
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   22                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   15    6   21   64                                             
CONECT   21   20   22                                                       
CONECT   22   21   14   23   24                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28   34                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   64                                                  
CONECT   42   41   43   54                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   53                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   46                                                       
CONECT   54   42    6   55                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   63                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   58                                                       
CONECT   64   41   20   65   66                                             
CONECT   65   64                                                            
CONECT   66   64                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  144    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₆H₅₀N₂O₁₈

Average Mass

918.9020 Da

Monoisotopic Mass

918.30586 Da

IUPAC Name

21,24-bis(acetyloxy)-20-[(acetyloxy)methyl]-19-(benzoyloxy)-22,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1C(C)C(=O)OC2C(OC(=O)C3=CN(C)C(=O)C=C3)C(OC(=O)C3=CC=CC=C3)C3(COC(C)=O)C(OC(C)=O)C(O)C4C(OC(C)=O)C3(OC4(C)COC(=O)C3=CC=CN=C13)C2(C)O

InChI Identifier

InChI=1S/C46H50N2O18/c1-22-23(2)39(54)64-37-34(63-41(56)28-16-17-30(52)48(8)19-28)38(65-40(55)27-13-10-9-11-14-27)45(21-59-24(3)49)36(62-26(5)51)33(53)31-35(61-25(4)50)46(45,44(37,7)58)66-43(31,6)20-60-42(57)29-15-12-18-47-32(22)29/h9-19,22-23,31,33-38,53,58H,20-21H2,1-8H3

InChI Key

RQZCESDGZDJIIK-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 alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Not Available

Sub Class

Not Available

Direct Parent

Alkaloids and derivatives

Alternative Parents

Substituents

Evoninate alkaloid
Terpene lactone
Agarofuran
Sesquiterpenoid
Benzoate ester
Benzoic acid or derivatives
Dihydropyridinecarboxylic acid derivative
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Benzoyl
Dihydropyridine
Oxepane
Pyridinone
Monocyclic benzene moiety
Hydropyridine
Monosaccharide
Pyridine
Benzenoid
Tertiary alcohol
Tetrahydrofuran
Vinylogous amide
Heteroaromatic compound
Cyclic alcohol
Secondary alcohol
Lactone
Lactam
Carboxylic acid ester
Organoheterocyclic compound
Azacycle
Oxacycle
Carboxylic acid derivative
Ether
Dialkyl ether
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organopnictogen compound
Organonitrogen compound
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	1.5	ChemAxon
pKa (Strongest Acidic)	12.69	ChemAxon
pKa (Strongest Basic)	2.61	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	266.99 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	220.61 m³·mol⁻¹	ChemAxon
Polarizability	89.97 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	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

171101

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

197661

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kuo YH, King ML, Chen CF, Chen HY, Chen CH, Chen K, Lee KH: Two new macrolide sesquiterpene pyridine alkaloids from Maytenus emarginata: emarginatine G and the cytotoxic emarginatine F. J Nat Prod. 1994 Feb;57(2):263-9. doi: 10.1021/np50104a011. [PubMed:8176403 ]
LOTUS database [Link]

Showing NP-Card for 21,24-bis(acetyloxy)-20-[(acetyloxy)methyl]-19-(benzoyloxy)-22,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate (NP0253458)

MOL for NP0253458 (21,24-bis(acetyloxy)-20-[(acetyloxy)methyl]-19-(benzoyloxy)-22,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate)

3D MOL for NP0253458 (21,24-bis(acetyloxy)-20-[(acetyloxy)methyl]-19-(benzoyloxy)-22,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate)

3D SDF for NP0253458 (21,24-bis(acetyloxy)-20-[(acetyloxy)methyl]-19-(benzoyloxy)-22,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate)

3D-SDF for NP0253458 (21,24-bis(acetyloxy)-20-[(acetyloxy)methyl]-19-(benzoyloxy)-22,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate)

PDB for NP0253458 (21,24-bis(acetyloxy)-20-[(acetyloxy)methyl]-19-(benzoyloxy)-22,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate)

3D PDB for NP0253458 (21,24-bis(acetyloxy)-20-[(acetyloxy)methyl]-19-(benzoyloxy)-22,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate)

SMILES for NP0253458 (21,24-bis(acetyloxy)-20-[(acetyloxy)methyl]-19-(benzoyloxy)-22,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate)

INCHI for NP0253458 (21,24-bis(acetyloxy)-20-[(acetyloxy)methyl]-19-(benzoyloxy)-22,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate)

Structure for NP0253458 (21,24-bis(acetyloxy)-20-[(acetyloxy)methyl]-19-(benzoyloxy)-22,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate)

3D Structure for NP0253458 (21,24-bis(acetyloxy)-20-[(acetyloxy)methyl]-19-(benzoyloxy)-22,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate)